From 63764f4b5a9f8c6ec261f992fa03eea9a7c05f08 Mon Sep 17 00:00:00 2001 From: dmiron Date: Thu, 21 Nov 2019 11:22:12 +0100 Subject: [PATCH 001/190] function to calculate Psat for HGK returns ThermoScalar --- ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp | 15 +++++++++------ ThermoFun/Substances/Solvent/WaterHGKreaktoro.h | 3 ++- 2 files changed, 11 insertions(+), 7 deletions(-) diff --git a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp index cef0f694..7acee22b 100644 --- a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp +++ b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp @@ -76,21 +76,24 @@ auto propertiesWaterHGKreaktoro(const WaterThermoState& wt) -> PropertiesSolvent return state; } -auto saturatedWaterVaporPressureHGK(double t) -> double +auto saturatedWaterVaporPressureHGK(Reaktoro_::Temperature TK) -> Reaktoro_::ThermoScalar { - double pl, psHGK, v, w, b, q, z; + Reaktoro_::ThermoScalar pl, psHGK, v, w, b, q, z; int i=-1; double a[8] ={ -.78889166e1, .25514255e1, -.6716169e1, .33239495e2, -.10538479e3, .17435319e3, -.14839348e3, .48631602e2}; - if (t <= 314.0e0) + if (TK.val <= 314.0e0) { - pl = 6.3573118e0 - 8858.843e0 / t + 607.56335e0 * pow(t,-0.6e0); + pl = 6.3573118e0 - 8858.843e0 / TK + 607.56335e0 * pow(TK,-0.6e0); psHGK = 0.1e0 * exp(pl); } else { - v = t / 647.25e0; - w = fabs(1.0e0 - v); + v = TK / 647.25e0; + w = 1.0e0 - v; + if (w.val<0) + w=w*-1; + b = 0.0e0; while (++i <= 7) { diff --git a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.h b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.h index 540e174c..b02bdd1c 100644 --- a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.h +++ b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.h @@ -2,6 +2,7 @@ #define WATERHGKREAKTORO #include "Common/ScalarTypes.hpp" +#include "Common/ThermoScalar.hpp" namespace ThermoFun { @@ -20,7 +21,7 @@ struct WaterThermoState; /// Calculate the water saturated vapor pressure using the HGK model (from GEMS) /// @param t temperature (K) -auto saturatedWaterVaporPressureHGK(double t) -> double; +auto saturatedWaterVaporPressureHGK(Reaktoro_::Temperature TK) -> Reaktoro_::ThermoScalar; /// Return the thermodynamic properties of water /// @param T temparature (K) From f6fa1301c966701affca35cf2cfb8d42385c19cc Mon Sep 17 00:00:00 2001 From: dmiron Date: Sat, 23 Nov 2019 17:52:56 +0100 Subject: [PATCH 002/190] improved database parsing; refurbished calculation of reaction properties from reactants --- ThermoFun/Batch/ThermoBatch.cpp | 2 +- ThermoFun/Batch/ThermoBatch.h | 4 +- ThermoFun/Common/ParseJsonToData.cpp | 2 + ThermoFun/Common/formuladata.cpp | 2 +- ThermoFun/Database.cpp | 194 +++++------- ThermoFun/Database.h | 22 +- ThermoFun/Element.cpp | 14 + ThermoFun/Element.h | 9 + ThermoFun/Reaction.cpp | 5 - ThermoFun/Reaction.h | 12 - ThermoFun/Reactions/Volume_function_of_T.cpp | 30 +- ThermoFun/ThermoEngine.cpp | 300 ++++++++++--------- ThermoFun/ThermoEngine.h | 111 +------ 13 files changed, 296 insertions(+), 411 deletions(-) diff --git a/ThermoFun/Batch/ThermoBatch.cpp b/ThermoFun/Batch/ThermoBatch.cpp index 1f8f19c8..493dc609 100644 --- a/ThermoFun/Batch/ThermoBatch.cpp +++ b/ThermoFun/Batch/ThermoBatch.cpp @@ -242,7 +242,7 @@ struct ThermoBatch::Impl if (name == "reaction_heat_capacity_cp") {resultsReac.push_back(tpr.reaction_heat_capacity_cp);} if (name == "reaction_heat_capacity_cv") {resultsReac.push_back(tpr.reaction_heat_capacity_cv);} if (name == "logKr") {resultsReac.push_back(tpr.log_equilibrium_constant);} - if (name == "lnK0") {resultsReac.push_back(tpr.ln_equilibrium_constant);} + if (name == "lnKr") {resultsReac.push_back(tpr.ln_equilibrium_constant);} } return resultsReac; } diff --git a/ThermoFun/Batch/ThermoBatch.h b/ThermoFun/Batch/ThermoBatch.h index e917d34b..4f74f8f0 100644 --- a/ThermoFun/Batch/ThermoBatch.h +++ b/ThermoFun/Batch/ThermoBatch.h @@ -275,7 +275,7 @@ const std::map defaultPropertyUnits = {"reaction_heat_capacity_cp", "J/K/mol" }, {"reaction_heat_capacity_cv", "J/K/mol" }, {"logKr", "1" }, - {"lnK0", "1" } + {"lnKr", "1" } }; const std::map defaultPropertyDigits = @@ -301,7 +301,7 @@ const std::map defaultPropertyDigits = {"reaction_heat_capacity_cp", 0 }, {"reaction_heat_capacity_cv", 0 }, {"logKr", 0 }, - {"lnK0", 0 } + {"lnKr", 0 } }; const std::map defaultTemperatureIncrement = diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index f1d64efd..a7632e6a 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -424,10 +424,12 @@ auto parseElement(const std::string &data) -> Element e.setVolume(j["volume"]["values"][0].get()); if (j.contains("class_")) + { if (!j["class_"].is_null() && !j["class_"].empty() && j["class_"].is_object()) e.setClass(stoi(j["class_"].begin().key())); else e.setClass(0); + } if (j.contains("isotope_mass") && !j["isotope_mass"].is_null()) if (!j["isotope_mass"].is_null()) diff --git a/ThermoFun/Common/formuladata.cpp b/ThermoFun/Common/formuladata.cpp index 1f54362a..abfb1188 100644 --- a/ThermoFun/Common/formuladata.cpp +++ b/ThermoFun/Common/formuladata.cpp @@ -40,7 +40,7 @@ ElementKey::ElementKey(const std::string& asymbol, const string &aclass_, const isotope = 0; if( !aisotope.empty() ) isotope = stoi(aisotope); - class_ = class_ = stoi(j.begin().key()); + class_ = stoi(j.begin().key()); } void ElementKey::classIsotopeFrom(const string& typeline) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index bbdee496..524b2c32 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -7,13 +7,9 @@ #include "Substance.h" #include "Reaction.h" #include "Element.h" -// jsonio includes -//#include "jsonio/json2file.h" #include - - using json = nlohmann::json; namespace ThermoFun { @@ -48,73 +44,16 @@ struct Database::Impl { //jsonio::FJson file (filename); //type_ = file.Type(); - parseJson( filename ); + fromFile( filename ); if (elements_map.size()>0) ChemicalFormula::setDBElements( elements_map ); } -// Impl (DatabaseClient &dbc, const string &ThermoDataSetSymbol) -// { -//// auto recordList = dbc.recordsFromThermoDataSet(ThermoDataSetSymbol); -//// auto db = databaseFromRecordList(dbc, recordList); -//// substances_map = db.mapSubstances(); -//// reactions_map = db.mapReactions(); -// } - Impl(vector jsons) { - try { - string _label; - flog.open(parsinglogfile, ios::trunc); flog.close(); - - for (size_t i=0; i(); - - auto props = properties.dump(); - - if (_label == "substance") - { - Substance substance = parseSubstance(props); - substance.setJsonString(props); - substances_map[substance.symbol()] = substance; - } else - if (_label == "reaction") - { - Reaction reaction = parseReaction(props); - reaction.setJsonString(props); - reactions_map[reaction.symbol()] = reaction; - } else - if (_label == "element") - { - Element element = parseElement(props); - element.setJsonString(props); - elements_map[element.symbol()] = element; - } else - { - Exception exception; - exception.error << "Unknown JSON type " << _label << " "; - exception.reason << "The JSON object needs to be a substance or reaction."; - exception.line = __LINE__; - RaiseError(exception) - } - if (elements_map.size()>0) - ChemicalFormula::setDBElements( elements_map ); - } - } catch (json::exception &ex) - { - // output exception information - std::cout << "message: " << ex.what() << '\n' - << "exception id: " << ex.id << std::endl; - } - + fromJSONs(jsons); + if (elements_map.size()>0) + ChemicalFormula::setDBElements( elements_map ); } template @@ -187,12 +126,6 @@ struct Database::Impl return collectValues(reactions_map); } -// auto calcParametersReactions( ) -> void -// { -// for (auto &reaction : reactions_map) -// reaction.second.calcParameters(); -// } - auto numberOfElements() -> size_t { return collectValues(elements_map).size(); @@ -262,56 +195,60 @@ struct Database::Impl return reactions_map.count(symbol) != 0; } + auto addRecord(json j) -> void + { + auto properties = j; + std::string _label; + + if (j.contains("properties")) + if (!j["properties"].is_null()) + properties = j["properties"]; + if (j.contains("_label")) + if (!j["_label"].is_null()) + _label = j["_label"].get(); + + auto props = properties.dump(); + + if (_label == "substance") + { + Substance substance = parseSubstance(props); + substance.setJsonString(props); + substances_map[substance.symbol()] = substance; + } else + if (_label == "reaction") + { + Reaction reaction = parseReaction(props); + reaction.setJsonString(props); + reactions_map[reaction.symbol()] = reaction; + } else + if (_label == "element") + { + Element element = parseElement(props); + element.setJsonString(props); + elements_map[element.symbol()] = element; + } else + { + Exception exception; + exception.error << "Unknown JSON type " << _label << " "; + exception.reason << "The JSON object needs to be an element, a substance or a reaction. "; + exception.line = __LINE__; + RaiseError(exception) + } + } + /// Parses the JSON file and puts the data into the internal data structure /// @param filename name of the file (in the working directory) - auto parseJson(std::string filename) -> void + auto fromFile(std::string filename) -> void { try { std::ifstream ifs(filename); if (!ifs.good()) funError("File reading error", std::string("Database file "+ filename +" not found!"), __LINE__, __FILE__); json j = json::parse(ifs); - std::string _label; for(auto it = j.begin(); it != j.end(); ++it) { - auto properties = it.value(); - if (it.value().contains("properties")) - if (!it.value()["properties"].is_null()) - properties = it.value()["properties"]; - if (it.value().contains("_label")) - if (!it.value()["_label"].is_null()) - _label = it.value()["_label"].get(); - - auto props = properties.dump(); - - if (_label == "substance") - { - Substance substance = parseSubstance(props); - substance.setJsonString(props); - substances_map[substance.symbol()] = substance; - } else - if (_label == "reaction") - { - Reaction reaction = parseReaction(props); - reaction.setJsonString(props); - reactions_map[reaction.symbol()] = reaction; - } else - if (_label == "element") - { - Element element = parseElement(props); - element.setJsonString(props); - elements_map[element.symbol()] = element; - } - else - { - Exception exception; - exception.error << "Unknown JSON type " << _label << " "; - exception.reason << "The JSON object needs to be an element, a substance or a reaction file " << filename << "."; - exception.line = __LINE__; - RaiseError(exception) - } - + addRecord(it.value()); } } catch (json::exception &ex) { @@ -321,6 +258,23 @@ struct Database::Impl } } + + auto fromJSONs(vector jsons) -> void + { + try { +// flog.open(parsinglogfile, ios::trunc); flog.close(); + for (size_t i=0; i jsonSubstances) : pimpl(new Impl(jsonSubstances)) {} -//Database::Database(DatabaseClient &dbc, const std::string &thermoDataSetSymbol) -//: pimpl(new Impl(dbc, thermoDataSetSymbol)) -//{} - Database::Database(const Database& other) : pimpl(new Impl(*other.pimpl)) {} @@ -349,6 +299,16 @@ auto Database::operator=(Database other) -> Database& return *this; } +auto Database::addDatabase(std::string filename) -> void +{ + pimpl->fromFile(filename); +} + +auto Database::addDatabase(vector jsonRecords) -> void +{ + pimpl->fromJSONs(jsonRecords); +} + auto Database::addElement(const Element& element) -> void { pimpl->addElement(element); @@ -409,11 +369,6 @@ auto Database::getReaction(std::string symbol) const -> const Reaction& return pimpl->getReaction(symbol); } -//auto Database::calcParametersReactions( ) -> void -//{ -// return pimpl->calcParametersReactions( ); -//} - auto Database::mapElements() const -> const ElementsMap& { return pimpl->mapElements(); @@ -481,7 +436,6 @@ auto Database::parseSubstanceFormula(std::string formula_) -> std::map jsonSubstances); -// Database(std::vector bsonSubstances); - - /** - * @brief Database constructs a database instace from a database client server connection and a record list - * @param dbc database client server connection - * @param recordList record list retrieved from the - */ -// Database(DatabaseClient &dbc, const std::string &thermoDataSetSymbol); /// Assign a Database instance to this instance auto operator=(Database other) -> Database&; @@ -54,6 +46,18 @@ class Database /// Construct a copy of an Database instance Database(const Database& other); + /** + * @brief addDatabase append records to the database from a file + * @param filename path to the file with recors + */ + auto addDatabase(std::string filename) -> void; + + /** + * @brief addDatabase append records to the database from a vector of JSON strings + * @param jsonSubstances vector of records in JSON string format + */ + auto addDatabase(std::vector jsonRecords) -> void; + /// Add an Element instance in the database. auto addElement(const Element& element) -> void; diff --git a/ThermoFun/Element.cpp b/ThermoFun/Element.cpp index 1120645e..1fe685e8 100644 --- a/ThermoFun/Element.cpp +++ b/ThermoFun/Element.cpp @@ -34,6 +34,7 @@ struct Element::Impl /// Element Mendeleev table number int number; + /// Record in JSON string std::string jString; }; @@ -41,6 +42,19 @@ Element::Element() : pimpl(new Impl()) {} +Element::Element(const Element& other) +: pimpl(new Impl(*other.pimpl)) +{} + +Element::~Element() +{} + +auto Element::operator=(Element other) -> Element& +{ + pimpl = std::move(other.pimpl); + return *this; +} + auto Element::setName(std::string name) -> void { pimpl->name = name; diff --git a/ThermoFun/Element.h b/ThermoFun/Element.h index ad69a989..c5be776b 100644 --- a/ThermoFun/Element.h +++ b/ThermoFun/Element.h @@ -14,6 +14,15 @@ class Element /// Construct a default Element instance Element(); + /// Construct a copy of an Element instance + Element(const Element& other); + + /// Assign an Element instance to this instance + auto operator=(Element other) -> Element&; + + /// Destroy this instance + virtual ~Element(); + /// Set the name of the element auto setName(std::string name) -> void; diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 7632179e..1c30d560 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -12,11 +12,6 @@ namespace ThermoFun { -//namespace { -//using SubstancesMap = std::map; -//using ReactionsMap = std::map; -//} - struct Reaction::Impl { /// The name of the chemical Reaction diff --git a/ThermoFun/Reaction.h b/ThermoFun/Reaction.h index 42f4e88c..a6149cf4 100644 --- a/ThermoFun/Reaction.h +++ b/ThermoFun/Reaction.h @@ -83,12 +83,6 @@ class Reaction */ auto setJsonString(const std::string &jString) ->void; -// /// Set the formula of the Reaction. -// auto setFormula(std::string formula) -> void; - -// /// Set the name of the reaction that defines the Reaction properties. -// auto setReaction(std::string reaction) -> void; - // Get functions /// Returns the name of the chemical Reaction auto name() const -> std::string; @@ -149,12 +143,6 @@ class Reaction /// @param tpr calculated properties of the reaction, their status message is changed is T and P is out of bounds auto checkCalcMethodBounds(string modelName, double T, double P, ThermoPropertiesReaction &tpr) -> void; -// /// Return the formula of the chemical Reaction -// auto formula() const -> std::string; - -// /// Calculates record parameters based on the defined method and available data -// auto calcParameters () -> void; - /// Returns the vector of logK as a function of T coefficients calculated based on the defined method and the available data auto calc_logK_fT_coefficients() -> vd; diff --git a/ThermoFun/Reactions/Volume_function_of_T.cpp b/ThermoFun/Reactions/Volume_function_of_T.cpp index c6f6be02..1507e1f3 100644 --- a/ThermoFun/Reactions/Volume_function_of_T.cpp +++ b/ThermoFun/Reactions/Volume_function_of_T.cpp @@ -48,31 +48,31 @@ auto thermoPropertiesReaction_Vol_fT(Reaktoro_::Temperature TK, Reaktoro_::Press { case 0: tpr.reaction_volume += a[i] * VT; - // aW.twp->dS -= a * VP; - // aW.twp->dG += a * T_Tst * VP; - // aW.twp->dH -= a * Tst * VP; + // tpr.reaction_entropy -= a[i] * VP; + // tpr.reaction_gibbs_energy += a[i] * T_Tst * VP; + // tpr.reaction_enthalpy -= a[i] * Tst * VP; break; case 1: tpr.reaction_volume += a[i] * VT * (TK-Tst); - // aW.twp->dS -= a * VP * 2. * T_Tst; - // aW.twp->dG += a * VP * Ts2; - // aW.twp->dH -= a * VP * ( T + Tst ) * T_Tst; + // tpr.reaction_entropy -= a[i] * VP * 2. * T_Tst; + // tpr.reaction_gibbs_energy += a[i] * VP * Ts2; + // tpr.reaction_enthalpy -= a[i] * VP * ( T + Tst ) * T_Tst; break; case 2: tpr.reaction_volume += a[i] * VT * (TK-Tst)*(TK-Tst); - // aW.twp->dS -= a * VP * 3.* Ts2; - // aW.twp->dG += a * VP * Ts2 * T_Tst; - // aW.twp->dH += a * VP * Ts2 * ( 2.*T + Tst ); + // tpr.reaction_entropy -= a[i] * VP * 3.* Ts2; + // tpr.reaction_gibbs_energy += a[i] * VP * Ts2 * T_Tst; + // tpr.reaction_enthalpy -= a[i] * VP * Ts2 * ( 2.*T + Tst ); break; case 3: tpr.reaction_volume += a[i] * VP; - // aW.twp->dG += a * VP * P_Pst / 2.; - // aW.twp->dH += a * VP * P_Pst / 2.; + // atpr.reaction_gibbs_energy += a[i] * VP * P_Pst / 2.; + // tpr.reaction_enthalpy -= a[i] * VP * P_Pst / 2.; break; case 4: tpr.reaction_volume += a[i] * VP * (Pbar-Pst); - // aW.twp->dG += a * VP * ( aW.twp->P*aW.twp->P - Pst*Pst ) / 3.; - // aW.twp->dH += a * VP * ( aW.twp->P*aW.twp->P - Pst*Pst ) / 3.; + // tpr.reaction_gibbs_energy += a[i] * VP * ( Pbar*Pbar - Pst*Pst ) / 3.; + // tpr.reaction_enthalpy -= a[i] * VP * ( Pbar*Pbar - Pst*Pst ) / 3.; break; } } @@ -80,6 +80,10 @@ auto thermoPropertiesReaction_Vol_fT(Reaktoro_::Temperature TK, Reaktoro_::Press // aW.twp->Alp = aC; // aW.twp->Bet = aE; tpr.ln_equilibrium_constant -= tpr.reaction_volume * (Pbar - Pst) / (R_CONSTANT*TK); + tpr.log_equilibrium_constant = tpr.ln_equilibrium_constant/lg_to_ln; + tpr.reaction_entropy = tpr.reaction_gibbs_energy - TK*tpr.reaction_entropy; + tpr.reaction_internal_energy = tpr.reaction_enthalpy - Pbar*tpr.reaction_volume; + tpr.reaction_helmholtz_energy = tpr.reaction_internal_energy - TK*tpr.reaction_entropy; return tpr; diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index b3574665..250405d5 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -51,6 +51,7 @@ struct ThermoPreferences bool isH2Ovapor = false; bool isH2OSolvent = false; bool isReacDC = false; + bool isReacFromReactants = false; }; using ThermoPropertiesSubstanceFunction = @@ -137,7 +138,22 @@ struct ThermoEngine::Impl tps.gibbs_energy -= (Tr*entropyElements); } - auto getThermoPreferences(std::string substance) -> ThermoPreferences + auto getThermoPreferencesReaction(std::string symbolReaction) -> ThermoPreferences + { + ThermoPreferences preferences; + preferences.workReaction = database.getReaction(symbolReaction); + preferences.method_genEOS = preferences.workReaction.methodGenEOS(); + preferences.method_T = preferences.workReaction.method_T(); + preferences.method_P = preferences.workReaction.method_P(); + + // if no method is present try to calculate properties of reaction from reactants + if ((!preferences.method_genEOS && !preferences.method_P && !preferences.method_T)) + preferences.isReacFromReactants = true; + + return preferences; + } + + auto getThermoPreferencesSubstance(std::string substance) -> ThermoPreferences { ThermoPreferences preferences; preferences.workSubstance = database.getSubstance(substance); @@ -182,7 +198,7 @@ struct ThermoEngine::Impl auto thermoPropertiesSubstance(double T, double &P, std::string substance) -> ThermoPropertiesSubstance { - ThermoPreferences pref = getThermoPreferences(substance); + ThermoPreferences pref = getThermoPreferencesSubstance(substance); ThermoPropertiesSubstance tps; if (pref.isHydrogen) @@ -385,7 +401,7 @@ struct ThermoEngine::Impl auto electroPropertiesSolvent(double T, double &P, std::string solvent) -> ElectroPropertiesSolvent { - ThermoPreferences pref = getThermoPreferences(solvent); + ThermoPreferences pref = getThermoPreferencesSubstance(solvent); PropertiesSolvent ps = properties_solvent_fn(T, P, P, solvent); /*propertiesSolvent(T, P, solvent);*/ ElectroPropertiesSolvent eps; @@ -423,7 +439,7 @@ struct ThermoEngine::Impl auto propertiesSolvent(double T, double &P, std::string solvent) -> PropertiesSolvent { - ThermoPreferences pref = getThermoPreferences(solvent); + ThermoPreferences pref = getThermoPreferencesSubstance(solvent); PropertiesSolvent ps; if (pref.isH2OSolvent) @@ -458,99 +474,6 @@ struct ThermoEngine::Impl return ps; } - auto thermoPropertiesReaction (double T, double &P, std::string reaction) -> ThermoPropertiesReaction - { - ThermoPropertiesReaction tpr; - auto reac = database.getReaction(reaction); - auto methodT = reac.method_T(); - auto methodP = reac.method_P(); - - switch (methodT) - { - case MethodCorrT_Thrift::type::CTM_LGX: - case MethodCorrT_Thrift::type::CTM_LGK: - case MethodCorrT_Thrift::type::CTM_EK0: - case MethodCorrT_Thrift::type::CTM_EK1: - case MethodCorrT_Thrift::type::CTM_EK3: - case MethodCorrT_Thrift::type::CTM_EK2: - { - tpr = Reaction_LogK_fT(reac).thermoProperties(T, P, methodT); - break; - } - case MethodCorrT_Thrift::type::CTM_DMD: // Dolejs-Maning 2010 density model - { - tpr = ReactionDolejsManning10(reac).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); - break; - } - case MethodCorrT_Thrift::type::CTM_DKR: // Marshall-Franck density model - { - tpr = ReactionFrantzMarshall(reac).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); - break; - } - case MethodCorrT_Thrift::type::CTM_MRB: // Calling modified Ryzhenko-Bryzgalin model TW KD 08.2007 - { - return ReactionRyzhenkoBryzgalin(reac).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); // NOT TESTED!!! - } - case MethodCorrT_Thrift::type::CTM_IKZ: - { - // calc_r_interp( q, p, CE, CV ); - break; - } - // default: - // // Exception - // errorMethodNotFound("reaction", reac.name(), __LINE__); - } - - - switch (methodP) - { - - case MethodCorrP_Thrift::type::CPM_VKE: - case MethodCorrP_Thrift::type::CPM_VBE: - - { - tpr = Reaction_Vol_fT(reac).thermoProperties(T, P); - break; - } - case MethodCorrP_Thrift::type::CPM_NUL: - case MethodCorrP_Thrift::type::CPM_CON: - { - auto Pref = reac.referenceP()/1e5; - auto P_ = P/1e5; - auto VP = tpr.reaction_volume * (P_-Pref); - tpr.reaction_gibbs_energy += VP; - tpr.reaction_enthalpy += VP; - auto Vref = reac.thermo_ref_prop().reaction_volume; - tpr.log_equilibrium_constant -= Vref *(P_-Pref)/(R_CONSTANT*T)/lg_to_ln; - // if( CV == CPM_CON || CV == CPM_NUL ) - // { - // P_Pst = aW.twp->P - Pst; - // VP = Vst * P_Pst; - // // VT = Vst * T_Tst; - // aW.twp->dG += VP; - // aW.twp->dH += VP; - // } - // // Calculating pressure correction to logK - // aW.twp->lgK -= aW.twp->dV * (aW.twp->P - aW.twp->Pst) / aW.twp->RT / lg_to_ln; - break; - } - // default: - // // Exception - // errorMethodNotFound("reaction", reac.name(), __LINE__); - } - - // make a new method P ??? - // line 1571 m_reac2.cpp - // if(( rc[q].pstate[0] == CP_GAS || rc[q].pstate[0] == CP_GASI ) && aW.twp->P > 0.0 ) - // { // molar volume from the ideal gas law - // aW.twp->dV = T / aW.twp->P * R_CONSTANT; - // } - // // Calculating pressure correction to logK - // aW.twp->lgK -= aW.twp->dV * (aW.twp->P - aW.twp->Pst) / aW.twp->RT / lg_to_ln; - - return tpr; - } - auto reacDCthermoProperties(double T, double &P, Substance subst) -> ThermoPropertiesSubstance { ThermoPropertiesSubstance tps, reacTps; @@ -607,14 +530,149 @@ struct ThermoEngine::Impl return tps; } -}; -//ThermoEngine::ThermoEngine() -//: pimpl(new Impl()) -//{} + auto thermoPropertiesReaction (double T, double &P, std::string reaction) -> ThermoPropertiesReaction + { + ThermoPropertiesReaction tpr; + ThermoPreferences pref = getThermoPreferencesReaction(reaction); +// auto reac = database.getReaction(reaction); +// auto methodT = reac.method_T(); +// auto methodP = reac.method_P(); + if (!pref.isReacFromReactants) + { + switch (pref.method_T) + { + case MethodCorrT_Thrift::type::CTM_LGX: + case MethodCorrT_Thrift::type::CTM_LGK: + case MethodCorrT_Thrift::type::CTM_EK0: + case MethodCorrT_Thrift::type::CTM_EK1: + case MethodCorrT_Thrift::type::CTM_EK3: + case MethodCorrT_Thrift::type::CTM_EK2: + { + tpr = Reaction_LogK_fT(pref.workReaction).thermoProperties(T, P, pref.method_T); + break; + } + case MethodCorrT_Thrift::type::CTM_DMD: // Dolejs-Maning 2010 density model + { + tpr = ReactionDolejsManning10(pref.workReaction).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); + break; + } + case MethodCorrT_Thrift::type::CTM_DKR: // Marshall-Franck density model + { + tpr = ReactionFrantzMarshall(pref.workReaction).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); + break; + } + case MethodCorrT_Thrift::type::CTM_MRB: // Calling modified Ryzhenko-Bryzgalin model TW KD 08.2007 + { + return ReactionRyzhenkoBryzgalin(pref.workReaction).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); // NOT TESTED!!! + } + case MethodCorrT_Thrift::type::CTM_IKZ: + { + // calc_r_interp( q, p, CE, CV ); + break; + } + // default: + // // Exception + // errorMethodNotFound("reaction", reac.name(), __LINE__); + } + -ThermoEngine::ThermoEngine(const std::string dataset) -: pimpl(new Impl(*(new const Database(dataset)))) + switch (pref.method_P) + { + + case MethodCorrP_Thrift::type::CPM_VKE: + case MethodCorrP_Thrift::type::CPM_VBE: + + { + tpr = Reaction_Vol_fT(pref.workReaction).thermoProperties(T, P); + break; + } + case MethodCorrP_Thrift::type::CPM_NUL: + case MethodCorrP_Thrift::type::CPM_CON: + { + auto Pref = pref.workReaction.referenceP()/1e5; + auto P_ = P/1e5; + auto VP = tpr.reaction_volume * (P_-Pref); + tpr.reaction_gibbs_energy += VP; + tpr.reaction_enthalpy += VP; + auto Vref = pref.workReaction.thermo_ref_prop().reaction_volume; + tpr.log_equilibrium_constant -= Vref *(P_-Pref)/(R_CONSTANT*T)/lg_to_ln; + tpr.reaction_entropy = tpr.reaction_gibbs_energy - T*tpr.reaction_entropy; + tpr.reaction_internal_energy = tpr.reaction_enthalpy - P_*tpr.reaction_volume; + tpr.reaction_helmholtz_energy = tpr.reaction_internal_energy - T*tpr.reaction_entropy; + + //dU/dT=C (v) + + break; + } + // default: + // // Exception + // errorMethodNotFound("reaction", reac.name(), __LINE__); + } + + // make a new method P ??? + // line 1571 m_reac2.cpp + // if(( rc[q].pstate[0] == CP_GAS || rc[q].pstate[0] == CP_GASI ) && aW.twp->P > 0.0 ) + // { // molar volume from the ideal gas law + // aW.twp->dV = T / aW.twp->P * R_CONSTANT; + // } + // // Calculating pressure correction to logK + // aW.twp->lgK -= aW.twp->dV * (aW.twp->P - aW.twp->Pst) / aW.twp->RT / lg_to_ln; + } else + tpr = thermoPropertiesReactionFromReactants(T, P, reaction); + + return tpr; + } + + auto thermoPropertiesReactionFromReactants (double T, double &P, std::string symbol) -> ThermoPropertiesReaction + { + ThermoPropertiesReaction tpr; + tpr.reaction_heat_capacity_cp = 0.0; + tpr.reaction_gibbs_energy = 0.0; + tpr.reaction_enthalpy = 0.0; + tpr.reaction_entropy = 0.0; + tpr.reaction_volume = 0.0; + tpr.ln_equilibrium_constant = 0.0; + tpr.log_equilibrium_constant = 0.0; + tpr.reaction_heat_capacity_cv = 0.0; + tpr.reaction_internal_energy = 0.0; + tpr.reaction_helmholtz_energy = 0.0; + + + Reaction reaction = database.getReaction(symbol); + string message = "Calculated from the reaction components: " + reaction.symbol() + "; "; + + for (auto &reactant : reaction.reactants()) + { + auto coeff = reactant.second; + auto substance = reactant.first; + auto tps = thermo_properties_substance_fn(T, P,P, substance); /*thermoPropertiesSubstance(T, P, substance);*/ + + tpr.reaction_heat_capacity_cp += tps.heat_capacity_cp*coeff; + tpr.reaction_gibbs_energy += tps.gibbs_energy*coeff; + tpr.reaction_enthalpy += tps.enthalpy*coeff; + tpr.reaction_entropy += tps.entropy*coeff; + tpr.reaction_volume += tps.volume*coeff; + tpr.ln_equilibrium_constant = tpr.reaction_gibbs_energy / -(R_CONSTANT*(T)); + tpr.log_equilibrium_constant = tpr.ln_equilibrium_constant * ln_to_lg; + tpr.reaction_heat_capacity_cv = tps.heat_capacity_cv*coeff; + tpr.reaction_internal_energy = tps.internal_energy*coeff; + tpr.reaction_helmholtz_energy = tps.helmholtz_energy*coeff; + + setMessage(tps.heat_capacity_cp.sta.first, "Cp of component " + substance, message+tps.heat_capacity_cp.sta.second, tpr.reaction_heat_capacity_cp.sta.second); + setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.reaction_gibbs_energy.sta.second); + setMessage(tps.enthalpy.sta.first, "H0 of component " + substance, message+tps.enthalpy.sta.second, tpr.reaction_enthalpy.sta.second); + setMessage(tps.entropy.sta.first, "S0 of component " + substance, message+tps.entropy.sta.second, tpr.reaction_entropy.sta.second); + setMessage(tps.volume.sta.first, "V0 of component " + substance, message+tps.volume.sta.second, tpr.reaction_volume.sta.second); + setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.log_equilibrium_constant.sta.second); + setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.ln_equilibrium_constant.sta.second); + } + return tpr; + } +}; + +ThermoEngine::ThermoEngine(const std::string filename) +: pimpl(new Impl(*(new const Database(filename)))) {} ThermoEngine::ThermoEngine(const Database& database) @@ -648,41 +706,7 @@ auto ThermoEngine::thermoPropertiesReaction (double T, double &P, std::string re auto ThermoEngine::thermoPropertiesReactionFromReactants (double T, double &P, std::string symbol) -> ThermoPropertiesReaction { - ThermoPropertiesReaction tpr; - tpr.reaction_heat_capacity_cp = 0.0; - tpr.reaction_gibbs_energy = 0.0; - tpr.reaction_enthalpy = 0.0; - tpr.reaction_entropy = 0.0; - tpr.reaction_volume = 0.0; - tpr.ln_equilibrium_constant = 0.0; - tpr.log_equilibrium_constant = 0.0; - - Reaction reaction = pimpl->database.getReaction(symbol); - string message = "Calculated from the reaction components: " + reaction.symbol() + "; "; - - for (auto &reactant : reaction.reactants()) - { - auto coeff = reactant.second; - auto substance = reactant.first; - auto tps = pimpl->thermo_properties_substance_fn(T, P,P, substance); /*thermoPropertiesSubstance(T, P, substance);*/ - - tpr.reaction_heat_capacity_cp += tps.heat_capacity_cp*coeff; - tpr.reaction_gibbs_energy += tps.gibbs_energy*coeff; - tpr.reaction_enthalpy += tps.enthalpy*coeff; - tpr.reaction_entropy += tps.entropy*coeff; - tpr.reaction_volume += tps.volume*coeff; - tpr.ln_equilibrium_constant = tpr.reaction_gibbs_energy / -(R_CONSTANT*(T)); - tpr.log_equilibrium_constant = tpr.ln_equilibrium_constant * ln_to_lg; - - setMessage(tps.heat_capacity_cp.sta.first, "Cp of component " + substance, message+tps.heat_capacity_cp.sta.second, tpr.reaction_heat_capacity_cp.sta.second); - setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.reaction_gibbs_energy.sta.second); - setMessage(tps.enthalpy.sta.first, "H0 of component " + substance, message+tps.enthalpy.sta.second, tpr.reaction_enthalpy.sta.second); - setMessage(tps.entropy.sta.first, "S0 of component " + substance, message+tps.entropy.sta.second, tpr.reaction_entropy.sta.second); - setMessage(tps.volume.sta.first, "V0 of component " + substance, message+tps.volume.sta.second, tpr.reaction_volume.sta.second); - setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.log_equilibrium_constant.sta.second); - setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.ln_equilibrium_constant.sta.second); - } - return tpr; + return pimpl->thermoPropertiesReactionFromReactants(T, P, symbol); } auto ThermoEngine::setSolventSymbol(const std::string solvent_symbol) -> void diff --git a/ThermoFun/ThermoEngine.h b/ThermoFun/ThermoEngine.h index c753b222..7e98ad54 100644 --- a/ThermoFun/ThermoEngine.h +++ b/ThermoFun/ThermoEngine.h @@ -28,10 +28,8 @@ class ThermoEngine friend class Interface; public: - //ThermoEngine(); - /// Construct a Thermo instance with given dataset file - ThermoEngine(const std::string dataset); + explicit ThermoEngine(const std::string filename); /// Construct a Thermo instance with given Database instance ThermoEngine(const Database& database); @@ -67,54 +65,6 @@ class ThermoEngine /// @param solvent The symbol of the solvent auto propertiesSolvent(double T, double &P, std::string solvent) -> PropertiesSolvent; -// /// Calculate the apparent standard molar Gibbs free energy of a substance (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarGibbsEnergy(double T, double P, std::string substance) const -> double; - -// /// Calculate the apparent standard molar Helmholtz free energy of a substance (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarHelmholtzEnergy(double T, double P, std::string substance) const -> double; - -// /// Calculate the apparent standard molar internal energy of a substance (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarInternalEnergy(double T, double P, std::string substance) const -> double; - -// /// Calculate the apparent standard molar enthalpy of a substance (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarEnthalpy(double T, double P, std::string substance) const -> double; - -// /// Calculate the standard molar entropies of a substance (in units of J/K). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarEntropy(double T, double P, std::string substance) const -> double; - -// /// Calculate the standard molar volume of a substance (in units of m3/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarVolume(double T, double P, std::string substance) const -> double; - -// /// Calculate the standard molar isobaric heat capacity of a substance (in units of J/(mol*K)). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarHeatCapacityConstP(double T, double P, std::string substance) const -> double; - -// /// Calculate the standard molar isochoric heat capacity of a substance (in units of J/(mol*K)). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarHeatCapacityConstV(double T, double P, std::string substance) const -> double; - // Reaction /// Calculate the thermodynamic properties of a reaction. /// @param T The temperature value (in units of K) @@ -127,65 +77,6 @@ class ThermoEngine /// @param P The pressure value (in units of Pa) /// @param reaction The symbol of the reaction auto thermoPropertiesReactionFromReactants (double T, double &P, std::string symbol) -> ThermoPropertiesReaction; -// /// Calculate the ln equilibrium constant of a reaction. -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The reaction equation -// auto lnEquilibriumConstant(double T, double P, std::string reaction) -> double; - -// /// Calculate the log equilibrium constant of a reaction. -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The reaction equation -// auto logEquilibriumConstant(double T, double P, std::string reaction) -> double; - -// /// Calculate the apparent standard molar Gibbs free energy of a reaction (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarGibbsEnergyOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the apparent standard molar Helmholtz free energy of a reaction (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarHelmholtzEnergyOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the apparent standard molar internal energy of a reaction (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarInternalEnergyOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the apparent standard molar enthalpy of a reaction (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarEnthalpyOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the standard molar entropies of a reaction (in units of J/K). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarEntropyOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the standard molar volumes of a reaction (in units of m3/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarVolumeOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the standard molar isobaric heat capacity of a reaction (in units of J/(mol*K)). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarHeatCapacityOfReactionConstP(double T, double P, std::string reaction) const -> double; - -// /// Calculate the standard molar isochoric heat capacity of a reaction (in units of J/(mol*K)). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarHeatCapacityOfReactionConstV(double T, double P, std::string reaction) const -> double; /// Pareses a given substance formula present in the database /// @param formula From 0084bd1d87f03f2087a66fa354a5cd83142e078d Mon Sep 17 00:00:00 2001 From: dmiron Date: Sat, 23 Nov 2019 18:49:32 +0100 Subject: [PATCH 003/190] removed files left from ThermoHubClient --- python/CMakeLists.txt | 5 - 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add_subdirectory(pyThermoHubClient) - add_subdirectory(thermohubclient) -endif() - # Build the Python package for ThermoFun add_subdirectory(thermofun) diff --git a/python/pyThermoHubClient/CMakeLists.txt b/python/pyThermoHubClient/CMakeLists.txt deleted file mode 100644 index 7347b48b..00000000 --- a/python/pyThermoHubClient/CMakeLists.txt +++ /dev/null @@ -1,20 +0,0 @@ -# Collect the header and source files of PyThermoFun -file(GLOB_RECURSE HEADER_FILES *.hpp) -file(GLOB_RECURSE SOURCE_FILES *.cpp) - -# Include the ThermoFun/python directory -include_directories(${PROJECT_SOURCE_DIR}/python) - -# Create the PyThermoFun library -pybind11_add_module(PyThermoHubClient ${SOURCE_FILES} NO_EXTRAS) # NO_EXTRAS used to decrease linking time, but causes larger module file size - -# Link PyThermoFun against ThermoFun library -target_link_libraries(PyThermoHubClient LINK_PRIVATE ThermoFun::ThermoFun) -# Link PyThermoFun against ThermoFun library -target_link_libraries(PyThermoHubClient LINK_PRIVATE THERMOHUBCLIENT_SHARED) - -# Copy the Python extension module PyThermoFun to the build directory -add_custom_command(TARGET PyThermoHubClient POST_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ - $/../../$ - COMMENT "Copying the Python extension module PyThermoHubClient to the build directory.") diff --git a/python/pyThermoHubClient/PyThermoHubClient.cpp b/python/pyThermoHubClient/PyThermoHubClient.cpp deleted file mode 100644 index bd7ee255..00000000 --- a/python/pyThermoHubClient/PyThermoHubClient.cpp +++ /dev/null @@ -1,26 +0,0 @@ -// This file is part of ThermoFun https://bitbucket.org/gems4/thermofun/ -// ThermoFun is a framework for delivering standard state thermodynamic data. -// -// Copyright (c) 2016-2018 G.D.Miron, D.A.Kulik, A.Leal -// -// ThermoFun is free software: you can redistribute it and/or modify -// it under the terms of the GNU Lesser General Public License as -// published by the Free Software Foundation, either version 3 of -// the License, or (at your option) any later version. - -// ThermoFun is distributed in the hope that it will be useful, -// but WITHOUT ANY WARRANTY; without even the implied warranty of -// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -// GNU Lesser General Public License for more details. - -// You should have received a copy of the GNU General Public License -// along with ThermoFun code. If not, see . - -#include "PyThermoHubClient.hpp" -using namespace ThermoFun; - -PYBIND11_MODULE(PyThermoHubClient, m) -{ - // Database Client - exportDatabaseClient(m); -} \ No newline at end of file diff --git a/python/pyThermoHubClient/PyThermoHubClient.hpp b/python/pyThermoHubClient/PyThermoHubClient.hpp deleted file mode 100644 index 4e29bb07..00000000 --- a/python/pyThermoHubClient/PyThermoHubClient.hpp +++ /dev/null @@ -1,26 +0,0 @@ -// This file is part of ThermoFun https://bitbucket.org/gems4/thermofun/ -// ThermoFun is a framework for delivering standard state thermodynamic data. -// -// Copyright (c) 2016-2018 G.D.Miron, D.A.Kulik, A.Leal -// -// ThermoFun is free software: you can redistribute it and/or modify -// it under the terms of the GNU Lesser General Public License as -// published by the Free Software Foundation, either version 3 of -// the License, or (at your option) any later version. - -// ThermoFun is distributed in the hope that it will be useful, -// but WITHOUT ANY WARRANTY; without even the implied warranty of -// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -// GNU Lesser General Public License for more details. - -// You should have received a copy of the GNU General Public License -// along with ThermoFun code. If not, see . - -// pybind11 includes -#include -namespace py = pybind11; - -namespace ThermoFun { - // Database Client - void exportDatabaseClient(py::module& m); -} // namespace ThermoFun diff --git a/python/pyThermoHubClient/pyDatabaseClient.cpp b/python/pyThermoHubClient/pyDatabaseClient.cpp deleted file mode 100644 index 4bef7a76..00000000 --- a/python/pyThermoHubClient/pyDatabaseClient.cpp +++ /dev/null @@ -1,44 +0,0 @@ -// This file is part of ThermoFun https://bitbucket.org/gems4/thermofun/ -// ThermoFun is a framework for delivering standard state thermodynamic data. -// -// Copyright (c) 2016-2018 G.D.Miron, D.A.Kulik, A.Leal -// -// ThermoFun is free software: you can redistribute it and/or modify -// it under the terms of the GNU Lesser General Public License as -// published by the Free Software Foundation, either version 3 of -// the License, or (at your option) any later version. - -// ThermoFun is distributed in the hope that it will be useful, -// but WITHOUT ANY WARRANTY; without even the implied warranty of -// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -// GNU Lesser General Public License for more details. - -// You should have received a copy of the GNU General Public License -// along with ThermoFun code. If not, see . - -// pybind11 includes -#include -#include -namespace py = pybind11; - -// ThermoFun includes -#include -#include -#include - - -namespace ThermoFun { - -void exportDatabaseClient(py::module& m) -{ - py::class_(m, "DatabaseClient") - .def(py::init<>()) - .def("recordsFromThermoDataSet", &DatabaseClient::recordsFromThermoDataSet,"Get database records belonging to given ThermoDataSet symbol") - ; - - m.def("setDatabaseConnectionFilePath", &setDatabaseConnectionFilePath,"Set path to the database connection preferences file."); -// m.def("databaseFromRecordList", &databaseFromRecordList,"Returns a ThermoFun database given a record list and database client"); - m.def("databaseFromRecordList", (Database (*)(DatabaseClient, List_VertexId_VertexType) ) &databaseFromRecordList, - "Returns a ThermoFun database given a record list and database client", pybind11::arg("databaseclient"), pybind11::arg("records")); -} -} diff --git a/python/tests/Resources/aq17.json b/python/tests/Resources/aq17.json deleted file mode 100644 index 57c1c573..00000000 --- a/python/tests/Resources/aq17.json +++ /dev/null @@ -1,24790 +0,0 @@ -[ -{ - 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[ - { - "name": "VertexDataSource", - "doc": "Datasource vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.3.0", "6.2" ], - "to_key": [ "6.1" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\" in MongoDB (may be absent in ArangoDB)\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label is \"datasource\" for all datasources: goes to the name of collection in ArangoDB\n", - "required": "required", - "default": "datasource" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "datasource.DataSource" - }, - "doc": "properties of datasource as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexElement", - "doc": "Element vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.3","6.13", "6.5"], - "to_key": [ "6.1", "6.2", "6.5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\" in MongoDB (may be absent in ArangoDB)\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label is \"element\" for all elements: goes into the name of collection in ArangoDB\n", - "required": "required", - "default": "element" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "element.Element" - }, - "doc": "properties of element as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexSubstance", - "doc": "Substance vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.5", "6.3", "6.6", "6.2" ], - "to_key": [ "properties.symbol", "properties.class_", "properties.sourcetdb" ], - "to_unique": [ "properties.symbol", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all substances\n", - "required": "required", - "default": "substance" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.Substance" - }, - "doc": "properties of substance as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReaction", - "doc": "Reaction vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.4", "6.3", "6.6", "6.2" ], - "to_key": [ "properties.symbol", "properties.sourcetdb", "properties.level" ], - "to_unique": [ "properties.symbol", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactions\n", - "required": "required", - "default": "reaction" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.Reaction" - }, - "doc": "properties of reaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReactionSet", - "doc": "Reactionset vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.4", "6.3", "6.8" ], - "to_key": [ "properties.symbol", "properties.stype", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "reactionset" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reactionset.ReactionSet" - }, - "doc": "properties of reactionset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexThermoDataSet", - "doc": "Thermodataset vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.4", "6.8" ], - "to_key": [ "properties.symbol", "properties.stype", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "thermodataset" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "thermodataset.ThermoDataSet" - }, - "doc": "properties of thermodataset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexInteraction", - "doc": "Interaction vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4", "6.5", "6.6" ], - "to_key": [ "properties.symbol", "properties.sourcetdb", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all interactions\n", - "required": "required", - "default": "interaction" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "interaction.Interaction" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexMixingModel", - "doc": "MixingModel vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.6" ], - "to_key": [ "properties.symbol", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all mixingmodels\n", - "required": "required", - "default": "mixingmodel" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "mixingmodel.MixingModel" - }, - "doc": "properties of mixingmodel as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexKineticRate", - "doc": "KineticRate vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4", "6.5", "6.6" ], - "to_key": [ "properties.symbol", "properties.sourcetdb", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all kinetic rates\n", - "required": "required", - "default": "kineticrate" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "kineticrate.KineticRate" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexKineticModel", - "doc": "KineticModel vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all mixingmodels\n", - "required": "required", - "default": "kineticmodel" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "kineticmodel.KineticModel" - }, - "doc": "properties of kineticmodel as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexPhase", - "doc": "Phase vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.4", "6.5", "6.6", "6.7" ], - "to_key": [ "properties.symbol", "properties.aggregate_state", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all phases\n", - "required": "required", - "default": "phase" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "phase.Phase" - }, - "doc": "properties of phase as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexCompound", - "doc": "Composition compound entity vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition compound entities\n", - "required": "required", - "default": "compound" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "compound.Compound" - }, - "doc": "properties of composition compound as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexConstituent", - "doc": "Composition constituent entity vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.6", "6.7" ], - "to_key": [ "properties.symbol" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition entities\n", - "required": "required", - "default": "constituent" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "constituent.Constituent" - }, - "doc": "properties of composition constituent as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexIngredient", - "doc": "Composition ingredient entity vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.6", "6.7" ], - "to_key": [ "properties.symbol" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition entities\n", - "required": "required", - "default": "ingredient" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "ingredient.Ingredient" - }, - "doc": "properties of composition ingredient as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysDef", - "doc": "Chemical system definition (chemsysdef) vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.5" ], - "to_key": [ "properties.symbol", "properties.cesdtyp", "properties.thermodataset" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system definitions\n", - "required": "required", - "default": "chemeqsysdef" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysdef.ChemEqSysDef" - }, - "doc": "properties of chemsystdef as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysRecipe", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4" ], - "to_key": [ "properties.symbol", "properties.chemeqsysdef" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqsysrecipe" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysrecipe.ChemEqSysRecipe" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSpeciation", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4", "6.5" ], - "to_key": [ "properties.symbol", "properties.chemeqsysrecipe" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqspeciation" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqspeciation.ChemEqSpeciation" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "Citing", - "doc": "Edge: citing (properties for citing edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_field", - "typeId": "string", - "doc": "Data field path connected to DS e.g. { \"for_field\": \"properties.entropy.values.0\" }\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCiting", - "doc": "Edge of type \"citing\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (the name of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"citing\"\n", - "required": "required", - "default": "citing" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Citing" - }, - "doc": "Properties of citing edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Inherits", - "doc": "Edge inherits (properties for inherits edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_property", - "typeId": "string", - "doc": "Fieldpath or short name for property, e.g. \"for_property\" \"sG0\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"equal\" } | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInherits", - "doc": "Edge of type \"inherits\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"inherits\"\n", - "required": "required", - "default": "inherits" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Inherits" - }, - "doc": "Properties of inherits edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Sstate", - "doc": "Edge sstate: connecting a substance representing a standard state of an element to the corresponding element\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient of element in substance, e.g. 1 for C; 2 for O2\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSstate", - "doc": "Edge of type \"sstate\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sstate\"\n", - "required": "required", - "default": "sstate" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Sstate" - }, - "doc": "Properties of sstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Takes", - "doc": "Edge: takes (properties for \"takes\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient: negative for reactants, positive for products { \"SC\": -0.5 }\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rct", - "typeId": "i32", - "doc": "Reaction component type: enum validated with class ReactionComponentType\n", - "class": "ReactionComponentType", - "required": "req_out" - } - ] - }, - { - "name": "EdgeTakes", - "doc": "Edge of type \"takes\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"takes\"\n", - "required": "required", - "default": "takes" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Takes" - }, - "doc": "Properties of takes edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Defines", - "doc": "Edge defines (properties for defines edges) for product substance defined via reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_prop", - "typeId": "string", - "doc": "This string contains one of the keywords for substance properties, e.g. \"for_prop\" \"whole\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"retrieved\" } | ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (color) of this reaction 0 | 1 | 2 | 3 | 4 | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeDefines", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"defines\"\n", - "required": "required", - "default": "defines" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Defines" - }, - "doc": "Properties of defines edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Master", - "doc": "Edge master (properties for master edges) for master species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ms_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMaster", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"master\"\n", - "required": "required", - "default": "master" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Master" - }, - "doc": "Properties of master edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Product", - "doc": "Edge product (properties for product edges) for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ps_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProduct", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"product\"\n", - "required": "required", - "default": "product" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Product" - }, - "doc": "Properties of product edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Prodreac", - "doc": "Edge: Prodreac (properties for \"prodreac\" edges) defining reactions for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_ps", - "typeId": "string", - "doc": "This string contains sybmol of substance - one of the product species\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProdreac", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"prodreac\"\n", - "required": "required", - "default": "prodreac" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Prodreac" - }, - "doc": "Properties of prodreac edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Combined", - "doc": "Edge: Combined (properties for \"combined\" edges) defining reactions combined in an isocoulombic reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "coeff", - "typeId": "double", - "doc": "coefficient of the combined reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rc_type", - "typeId": "i32", - "doc": "Type of combined reaction, INVESTIGATED or MODEL\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCombined", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2","8.3", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"combined\"\n", - "required": "required", - "default": "combined" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Combined" - }, - "doc": "Properties of combined edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Basis", - "doc": "Edge: Basis (linking to elements or ligands or other basis species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "b_type", - "typeId": "string", - "doc": "Type of basis component\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBasis", - "doc": "Edge of type \"basis\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"basis\"\n", - "required": "required", - "default": "basis" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Basis" - }, - "doc": "Properties of basis edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Pulls", - "doc": "Edge: Pulls (linking to substances or master species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgePulls", - "doc": "Edge of type \"pulls\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"pulls\"\n", - "required": "required", - "default": "pulls" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Pulls" - }, - "doc": "Properties of pulls edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Involves", - "doc": "Edge: Involves (linking to Reactionset instance for LMA_TDS)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInvolves", - "doc": "Edge of type \"involves\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"involves\"\n", - "required": "required", - "default": "involves" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Involves" - }, - "doc": "Properties of involves edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Interacts", - "doc": "Edge: interacts (properties for \"interacts\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInteracts", - "doc": "Edge of type \"interacts\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"interacts\"\n", - "required": "required", - "default": "interacts" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Interacts" - }, - "doc": "Properties of interacts edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Specific", - "doc": "Edge: specific (properties for \"specific\" edges connecting interactions with mixingmodel\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSpecific", - "doc": "Edge of type \"specific\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"specific\"\n", - "required": "required", - "default": "specific" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Specific" - }, - "doc": "Properties of specific edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Mechanism", - "doc": "Edge: kinetics (properties for \"mechanism\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated mechanism)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Generic order of kinetics for this mechanism in the phase\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMechanism", - "doc": "Edge of type \"mechanism\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2","8.3", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"mechahism\"\n", - "required": "required", - "default": "mechanism" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Mechanism" - }, - "doc": "Properties of kinetics edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Mixing", - "doc": "Edge: kinetic link to species used in activity terms (properties for \"kinspecies\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Order (power at activity) for this mechanism relative to the species (substance or moiety)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMixing", - "doc": "Edge of type \"kinspecies\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"mixing\"\n", - "required": "required", - "default": "mixing" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Mixing" - }, - "doc": "Properties of kinspecies edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Kinetics", - "doc": "Edge: kinetics (properties for \"mechanism\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated mechanism)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Generic order of kinetics for this mechanism in the phase\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeKinetics", - "doc": "Edge of type \"mechanism\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"mechahism\"\n", - "required": "required", - "default": "kinetics" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Kinetics" - }, - "doc": "Properties of kinetics edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Component", - "doc": "Edge component (properties for phase end member) for components in phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "pc_type", - "class": "SubstanceClass", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of phase component - validated by enum class SubstanceClass in prop\n", - "required": "req_out", - "default": { - "0": "SC_COMPONENT" - } - }, - { - "key": 2, - "name": "pc_conscale", - "class": "ConcentrationScale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Concentration scale used in this phase model of mixing\n", - "required": "req_out", - "default": { - "0": "C_UNITY" - } - }, - { - "key": 3, - "name": "pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this component in the phase e.g. Kielland ion radius\n", - "required": "req_out" - }, - { - "key": 4, - "name": "pc_uptake", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional parameters for the uptake kinetics model (UUCM)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeComponent", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5", "8.1" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"component\"\n", - "required": "required", - "default": "component" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of component edge\n", - "required": "req_out" - } - ] - }, - { - "name": "SiteMoiety", - "doc": "Edge sitemoiety (properties for moiety) for phase with sublattice model of mixing\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "sm_type", - "class": "SpeciesTypeRS", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of edge - validated by enum class SpeciesTypeRS\n", - "required": "req_out", - "default": { - "5": "SC_SITEMOIETY" - } - }, - { - "key": 2, - "name": "mo_pc_conscale", - "class": "ConcentrationScale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Concentration scale used in this phase model of mixing for this moiety\n", - "required": "req_out", - "default": { - "8": "C_SITEFRACTION" - } - }, - { - "key": 3, - "name": "site_index", - "typeId": "i16", - "doc": "Index of site (sublattice) to which this moiety is assigned\n", - "required": "req_out", - "default": 0 - }, - { - "key": 4, - "name": "mo_pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this site moiety\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSiteMoiety", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.3","8.4", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sitemoiety\"\n", - "required": "required", - "default": "sitemoiety" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of sitemoiety edge\n", - "required": "req_out" - } - ] - }, - { - "name": "AddsTo", - "doc": "Edge: AddsTo (linking to substance, constituent or ingredient formula)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "amount", - "typeId": "double", - "doc": "amount added\n", - "required": "req_out" - }, - { - "key": 2, - "name": "unit_a", - "typeId": "string", - "doc": "units of measurement for this quantity\n", - "required": "req_out" - }, - { - "key": 3, - "name": "mass", - "typeId": "double", - "doc": "mass added\n", - "required": "req_out" - }, - { - "key": 4, - "name": "unit_m", - "typeId": "string", - "doc": "units of measurement for mass\n", - "required": "req_out" - }, - { - "key": 5, - "name": "extent", - "typeId": "double", - "doc": "reaction extent for linked object\n", - "required": "req_out" - }, - { - "key": 6, - "name": "mode", - "typeId": "bool", - "doc": "mode of addition: false: replacing \"composition\" field in the To vertex; true: adding to it\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeAddsTo", - "doc": "Edge of type \"addsto\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"adds\"\n", - "required": "required", - "default": "addsto" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "AddsTo" - }, - "doc": "Properties of adds edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Collect", - "doc": "Edge: Colllect (linking to phases)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "rank", - "typeId": "i32", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCollect", - "doc": "Edge of type \"collects\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"collects\"\n", - "required": "required", - "default": "collect_" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Collect" - }, - "doc": "Properties of collects edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Uses", - "doc": "Edge: Uses (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeUses", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"uses\"\n", - "required": "required", - "default": "uses" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Uses" - }, - "doc": "Properties of uses edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Belongs", - "doc": "Edge: Belongs (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBelongs", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"belongs\"\n", - "required": "required", - "default": "belongs" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Belongs" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Yields", - "doc": "Edge: Yields (linking from recipe to speciation)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Iniguess", - "typeId": "string", - "required": "req_out" - }, - { - "key": 2, - "name": "Time", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeYields", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"yields\"\n", - "required": "required", - "default": "yields" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Yields" - }, - "doc": "Properties of yields edge\n", - "required": "req_out" - } - ] - }, - { - "name": "EqState", - "doc": "Edge: EqState (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "T", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "P", - "typeId": "double", - "required": "req_out" - }, - { - "key": 3, - "name": "V", - "typeId": "double", - "required": "req_out" - }, - { - "key": 4, - "name": "H", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "U", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "S", - "typeId": "double", - "required": "req_out" - } - ] - }, - { - "name": "EdgeEqState", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2","8.3", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"EqState\"\n", - "required": "required", - "default": "eqstate" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EqState" - }, - "doc": "Properties of eqstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "MadeOf", - "doc": "Edge: MadeOf (linking recipe to recipe, constituent to constituent, etc.)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "composition", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "unit", - "typeId": "string", - "doc": "units of measurement for this quantity\n", - "required": "req_out" - }, - { - "key": 3, - "name": "mode", - "typeId": "bool", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMadeOf", - "doc": "Edge of type \"MadeOf\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"madeof\"\n", - "required": "required", - "default": "madeof" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "MadeOf" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Vertex", - "doc": "Generalized vertex\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "v_datasource", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexDataSource" - }, - "required": "optional" - }, - { - "key": 2, - "name": "v_element", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexElement" - }, - "required": "optional" - }, - { - "key": 3, - "name": "v_substance", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexSubstance" - }, - "required": "optional" - }, - { - "key": 4, - "name": "v_reaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReaction" - }, - "required": "optional" - }, - { - "key": 5, - "name": "v_reactionset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReactionSet" - }, - "required": "optional" - }, - { - "key": 6, - "name": "v_thermodataset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexThermoDataSet" - }, - "required": "optional" - }, - { - "key": 7, - "name": "v_interaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexInteraction" - }, - "required": "optional" - }, - { - "key": 8, - "name": "v_mixingmodel", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexMixingModel" - }, - "required": "optional" - }, - { - "key": 9, - "name": "v_kineticrate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexKineticRate" - }, - "required": "optional" - }, - { - "key": 10, - "name": "v_kineticmodel", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexKineticModel" - }, - "required": "optional" - }, - { - "key": 11, - "name": "v_phase", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexPhase" - }, - "required": "optional" - }, - { - "key": 12, - "name": "v_chemeqsysdef", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysDef" - }, - "required": "optional" - }, - { - "key": 13, - "name": "v_compound", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexCompound" - }, - "required": "optional" - }, - { - "key": 14, - "name": "v_constituent", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexConstituent" - }, - "required": "optional" - }, - { - "key": 15, - "name": "v_ingredient", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexIngredient" - }, - "required": "optional" - }, - { - "key": 16, - "name": "v_chemeqsysrecipe", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysRecipe" - }, - "required": "optional" - }, - { - "key": 17, - "name": "v_chemeqspeciation", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSpeciation" - }, - "required": "optional" - } - ] - }, - { - "name": "Edge", - "doc": "Generalized edge\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "e_citing", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCiting" - }, - "required": "optional" - }, - { - "key": 2, - "name": "e_inherits", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInherits" - }, - "required": "optional" - }, - { - "key": 3, - "name": "e_sstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSstate" - }, - "required": "optional" - }, - { - "key": 4, - "name": "e_takes", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeTakes" - }, - "required": "optional" - }, - { - "key": 5, - "name": "e_defines", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeDefines" - }, - "required": "optional" - }, - { - "key": 6, - "name": "e_master", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMaster" - }, - "required": "optional" - }, - { - "key": 7, - "name": "e_product", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProduct" - }, - "required": "optional" - }, - { - "key": 8, - "name": "e_prodreac", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProdreac" - }, - "required": "optional" - }, - { - "key": 9, - "name": "e_combined", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCombined" - }, - "required": "optional" - }, - { - "key": 10, - "name": "e_basis", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBasis" - }, - "required": "optional" - }, - { - "key": 11, - "name": "e_pulls", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgePulls" - }, - "required": "optional" - }, - { - "key": 12, - "name": "e_involves", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInvolves" - }, - "required": "optional" - }, - { - "key": 13, - "name": "e_interacts", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInteracts" - }, - "required": "optional" - }, - { - "key": 14, - "name": "e_specific", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSpecific" - }, - "required": "optional" - }, - { - "key": 15, - "name": "e_mechanism", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMechanism" - }, - "required": "optional" - }, - { - "key": 16, - "name": "e_mixing", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMixing" - }, - "required": "optional" - }, - { - "key": 17, - "name": "e_kinetics", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeKinetics" - }, - "required": "optional" - }, - { - "key": 18, - "name": "e_component", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeComponent" - }, - "required": "optional" - }, - { - "key": 19, - "name": "e_sitemoiety", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSiteMoiety" - }, - "required": "optional" - }, - { - "key": 20, - "name": "e_addsto", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeAddsTo" - }, - "required": "optional" - }, - { - "key": 21, - "name": "e_collect", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCollect" - }, - "required": "optional" - }, - { - "key": 22, - "name": "e_uses", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeUses" - }, - "required": "optional" - }, - { - "key": 23, - "name": "e_belongs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBelongs" - }, - "required": "optional" - }, - { - "key": 24, - "name": "e_yields", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeYields" - }, - "required": "optional" - }, - { - "key": 25, - "name": "e_eqstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeEqState" - }, - "required": "optional" - }, - { - "key": 26, - "name": "e_madeof", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMadeOf" - }, - "required": "optional" - } - ] - }, - { - "name": "GraphData", - "doc": "Generalized graph data (file)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "doc": "Mode of rendering NORMAL [ | EXTENDED | COMPACT ]\n", - "required": "req_out", - "default": "NORMAL" - }, - { - "key": 2, - "name": "vertices", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Vertex" - } - }, - "doc": "List of vertices (documents), can be empty (followed by only graph edges)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "edges", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Edge" - } - }, - "doc": "list of edges (graph links), can be empty for a non-graph data (with only documents)\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/chemeqspeciation.schema.json b/python/tests/Resources/data/schemas/chemeqspeciation.schema.json deleted file mode 100644 index 15f9619a..00000000 --- a/python/tests/Resources/data/schemas/chemeqspeciation.schema.json +++ /dev/null @@ -1,242 +0,0 @@ -{ - "name": "chemeqspeciation", - "doc": "Apache Thrift IDL definition for the chemical system (partial) equilibrium speciation\n", - "namespaces": { - "*": "chemeqspeciation" - }, - "includes": [ -"prop", -"chemeqsysdef", -"chemeqsysrecipe" - ], - "enums": [ - { - "name": "ChemEqSpeciationType", - "members": [ - { - "name": "EQS_COMPLETE", - "value": 0, - "doc": "Complete equilibrium state - no kinetic controls\n" - }, - { - "name": "EQS_PARTIAL", - "value": 1, - "doc": "Partial equilibrium state - some species and phases under kinetic control\n" - }, - { - "name": "EQS_LOCAL", - "value": 2, - "doc": "Local partial equilibrium state from reactive transport simulation\n" - }, - { - "name": "EQS_OTHER", - "value": 101, - "doc": "Other types of equilibrium state\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ChemEqSpeciation", - "doc": "and to its parent ChemEqSysDef record via the edge \"Belongs\"\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this speciation e.g. \"eqs_in_pw+bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Name comment of the recipe (e.g. \"equilibrium speciation for bentonite+porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "csdtype", - "class": "csdType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of this chemical equilibrium calculation\n", - "required": "req_out", - "default": { - "0": "CSD_GEM" - } - }, - { - "key": 4, - "name": "cestype", - "class": "ChemEqSpeciationType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of this chemical equilibrium speciation\n", - "required": "req_out", - "default": { - "0": "EQS_COMPLETE" - } - }, - { - "key": 5, - "name": "chemeqsysdef", - "typeId": "string", - "doc": "Symbol of chemeqsysdef to which this speciation belongs - via \"belongs\" link\n", - "required": "req_out" - }, - { - "key": 6, - "name": "chemeqsysrecipe", - "typeId": "string", - "doc": "Symbol of chemeqsysrecipe that yileds this speciation via \"yields\" link\n", - "required": "req_out" - }, - { - "key": 7, - "name": "initialGuess", - "class": "InitialGuessType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of the initial guess used\n", - "required": "req_out" - }, - { - "key": 8, - "name": "Temperature", - "typeId": "double", - "doc": "Temperature, degK\n", - "required": "req_out" - }, - { - "key": 9, - "name": "Pressure", - "typeId": "double", - "doc": "Pressure, Pa\n", - "required": "req_out" - }, - { - "key": 10, - "name": "Volume", - "typeId": "double", - "doc": "Volume (constraining the system), m^3\n", - "required": "req_out" - }, - { - "key": 11, - "name": "system", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TDSProperties" - }, - "doc": "Properties of the whole system\n", - "required": "req_out" - }, - { - "key": 12, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.TDSProperties" - } - }, - "doc": "Properties of phases-solutions\n", - "required": "req_out" - }, - { - "key": 21, - "name": "masters", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of symbols of master species (from chemsysdef)\n", - "required": "req_out" - }, - { - "key": 22, - "name": "nmsp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Bulk composition in moles of master species\n", - "required": "req_out" - }, - { - "key": 25, - "name": "dataSources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 26, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ChemEqSpeciations", - "doc": "Definition of an array of calculated speciations\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "speciations", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ChemEqSpeciation" - } - }, - "doc": "List of CemGEMS chemical system speciations\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/chemeqsysdef.schema.json b/python/tests/Resources/data/schemas/chemeqsysdef.schema.json deleted file mode 100644 index e6769303..00000000 --- a/python/tests/Resources/data/schemas/chemeqsysdef.schema.json +++ /dev/null @@ -1,376 +0,0 @@ -{ - "name": "chemeqsysdef", - "doc": "Apache Thrift IDL definition for the chemsystem service interface\n", - "namespaces": { - "*": "chemeqsysdef" - }, - "includes": [ -"prop", -"element", -"substance", -"reactionset", -"thermodataset", -"phase" - ], - "enums": [ - { - "name": "csdType", - "doc": "classes (types) of chemsysdefs\n", - "members": [ - { - "name": "CSD_GEM", - "value": 0, - "doc": "GEM-type chemical system\n" - }, - { - "name": "CSD_LMA", - "value": 1, - "doc": "LMA-type chemical system definition\n" - }, - { - "name": "CSD_UNI", - "value": 2, - "doc": "Universal system definition (for exporting both )\n" - }, - { - "name": "CSD_REF", - "value": 3, - "doc": "Reference system definition\n" - }, - { - "name": "CSD_OTHER", - "value": 101, - "doc": "other type\n" - } - ] - } - ], - "typedefs": [ - { - "name": "dcrow", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "row of stoichiometry matrix for DC (substance)\n" - } - ], - "structs": [ - { - "name": "ChemEqSysDef", - "doc": "description of chemical system definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this chemsysdef set\n", - "required": "required" - }, - { - "key": 2, - "name": "csdtyp", - "class": "csdType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "type of chemsysdef - validate with class csdType\n", - "required": "required", - "default": { - "0": "CSD_GEM" - } - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also csdinvolves link)\n", - "required": "required" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "Full name comment of the chemsysdef (not compulsory)\n", - "required": "req_out" - }, - { - "key": 6, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of element symbols and infos, a subset of the thermodataset list\n", - "required": "req_out" - }, - { - "key": 8, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "phase.PhaseInfo" - } - }, - "doc": "can be constructed automatically using \"Collect\" edges to phases\n", - "required": "req_out" - }, - { - "key": 10, - "name": "nspiph", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "numbers of species (DCs) in phases\n", - "required": "req_out" - }, - { - "key": 11, - "name": "nphsol", - "typeId": "i32", - "doc": "number of phases - solutions\n", - "required": "req_out" - }, - { - "key": 12, - "name": "substances", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "doc": "list of chemical species symbols (arranged by phases) - a subset of that in thermodataset\n", - "required": "req_out" - }, - { - "key": 14, - "name": "speciesMap", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of species symbols and types (class SpeciesTypeRS) - a re-sorted subset, for LMA-type\n", - "required": "req_out" - }, - { - "key": 17, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "lower and upper T, P limits fof applicability\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 18, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 19, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ChemEqSysDefs", - "doc": "Definition of an array of recipes and data for chemical system definitions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "systems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ChemEqSysDef" - } - }, - "doc": "List of chemical system definitions\n", - "required": "req_out" - } - ] - }, - { - "name": "chemsysdefdata", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelements", - "typeId": "i32", - "required": "req_out" - }, - { - "key": 2, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "required": "req_out" - }, - { - "key": 3, - "name": "bic", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 5, - "name": "Nspecies", - "typeId": "i32", - "required": "req_out" - }, - { - "key": 6, - "name": "species", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "required": "req_out" - }, - { - "key": 7, - "name": "ndc", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 8, - "name": "A", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "list", - "elemType": { - "typeId": "list", - "elemTypeId": "double" - } - }, - "required": "req_out" - }, - { - "key": 13, - "name": "Nphases", - "typeId": "i32", - "required": "req_out" - }, - { - "key": 14, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "phase.PhaseInfo" - } - }, - "required": "req_out" - }, - { - "key": 15, - "name": "nph", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 16, - "name": "ndcinph", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "required": "req_out" - }, - { - "key": 19, - "name": "processedCSD", - "typeId": "bool", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/chemeqsysrecipe.schema.json b/python/tests/Resources/data/schemas/chemeqsysrecipe.schema.json deleted file mode 100644 index cd4e0505..00000000 --- a/python/tests/Resources/data/schemas/chemeqsysrecipe.schema.json +++ /dev/null @@ -1,427 +0,0 @@ -{ - "name": "chemeqsysrecipe", - "doc": "Apache Thrift IDL definition for the chemical system recipe\n", - "namespaces": { - "*": "chemeqsysrecipe" - }, - "includes": [ -"prop", -"element", -"phase", -"chemeqsysdef", -"ingredient", -"compound" - ], - "enums": [ - { - "name": "SysRecipeType", - "members": [ - { - "name": "RCP_FORWARD", - "value": 0, - "doc": "Forward equilibrium modeling recipe - speciation from bulk composition, T and P\n" - }, - { - "name": "RCP_INVERSE", - "value": 1, - "doc": "Inverce modeling recipe - some activities, concentrations, ... known; bc, T, P to be determined\n" - }, - { - "name": "RCP_OTHER", - "value": 101, - "doc": "Other types of recipe\n" - } - ] - }, - { - "name": "InitialGuessType", - "members": [ - { - "name": "START_COLD", - "value": 0, - "doc": "Cold start\n" - }, - { - "name": "START_WARM", - "value": 1, - "doc": "Warm start\n" - }, - { - "name": "START_OTHER", - "value": 101, - "doc": "other\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ChemEqSysRecipe", - "doc": "should be connected to its parent ChemEqSysDef record via the edge \"Belongs\"\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this recipe e.g. \"pw+bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Name comment of the recipe (e.g. \"bentonite+porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Optional shortcut formula of 1 mole of this constituent e.g. Fe | Fe2O3 | Fe+2\n", - "required": "req_out" - }, - { - "key": 4, - "name": "recipeType", - "class": "SysRecipeType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of this recipe - validate with class SysRecipeType\n", - "required": "req_out", - "default": { - "0": "RCP_FORWARD" - } - }, - { - "key": 5, - "name": "chemeqSysdef", - "typeId": "string", - "doc": "should be connected to this parent ChemEqSysDef record via the edge \"Belongs\"\n", - "required": "req_out", - "default": "CSD#1" - }, - { - "key": 6, - "name": "initialGuessType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of initial guess for GEMS3K to use, validate with class InitialGuessType\n", - "required": "req_out", - "default": { - "0": "START_COLD" - } - }, - { - "key": 7, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 11, - "name": "quantity", - "typeId": "double", - "doc": "Amount\/mass of the recipe material (to normalize the contributions from ingredients and formulae\n", - "required": "req_out", - "default": 1 - }, - { - "key": 12, - "name": "unit_q", - "typeId": "string", - "doc": "Units\n", - "required": "req_out", - "default": "kg" - }, - { - "key": 13, - "name": "density", - "typeId": "double", - "doc": "Initial volume or density of the recipe\n", - "required": "req_out", - "default": 0 - }, - { - "key": 14, - "name": "unit_d", - "typeId": "string", - "doc": "Units\n", - "required": "req_out", - "default": "kg\/m^3" - }, - { - "key": 15, - "name": "ss_area", - "typeId": "double", - "doc": "Specific surface area\n", - "required": "req_out", - "default": 0 - }, - { - "key": 16, - "name": "unit_a", - "typeId": "string", - "doc": "Units for area\n", - "required": "req_out", - "default": "m^2\/kg" - }, - { - "key": 17, - "name": "enthalpy", - "typeId": "double", - "doc": "Enthalpy content\n", - "required": "req_out" - }, - { - "key": 18, - "name": "unit_h", - "typeId": "string", - "doc": "Units of measurement for enthalpy\n", - "required": "req_out", - "default": "kJ\/kg" - }, - { - "key": 19, - "name": "heat_capacity", - "typeId": "double", - "doc": "Heat capacity of this consituent in J\/K\/kg\n", - "required": "req_out" - }, - { - "key": 20, - "name": "unit_cp", - "typeId": "string", - "required": "req_out", - "default": "J\/K\/kg" - }, - { - "key": 21, - "name": "pressure", - "typeId": "double", - "doc": "Total pressure P\n", - "required": "req_out", - "default": 0.1 - }, - { - "key": 22, - "name": "unit_p", - "typeId": "string", - "doc": "Units of pressure\n", - "required": "req_out", - "default": "MPa" - }, - { - "key": 23, - "name": "temperature", - "typeId": "double", - "doc": "Total temperature P\n", - "required": "req_out", - "default": 25 - }, - { - "key": 24, - "name": "unit_t", - "typeId": "string", - "doc": "Units of temperature\n", - "required": "req_out", - "default": "degC" - }, - { - "key": 27, - "name": "ingredients", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ingredient.Ingredient" - } - }, - "doc": "can be constructed automatically using \"AddTo\" edges from ingredients\n", - "required": "req_out" - }, - { - "key": 29, - "name": "scalvals", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.ScalingValues" - }, - "doc": "Scaling values at the whole recipe level\n", - "required": "req_out" - }, - { - "key": 31, - "name": "bcObjectComputed", - "typeId": "bool", - "doc": "Indicator of calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 32, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.bcObjectItem" - } - }, - "doc": "List of elements and their amounts for this recipe [ {\"Al\": 0.35}, {\"Ca\": 0.9} ...\n", - "required": "req_out", - "default": [ - { - "el": "O", - "am": 0, - "ma": 0 - } - ] - }, - { - "key": 33, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of this rbcObject \"Mass\" in kg\/mol (calculated using the elements list)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 35, - "name": "eqStateComputed", - "typeId": "bool", - "doc": "Indicator of equilibrium calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 41, - "name": "initialSpeciation", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "for example \"Al+3\":1e-6, \"Al(OH)+2\": 4e-9, \"Al(OH)2+\": 3e-8, ...\n", - "required": "req_out" - }, - { - "key": 43, - "name": "sKinUpper", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for species (name,value) - upper (from above)\n", - "required": "req_out" - }, - { - "key": 44, - "name": "sKinLower", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for species - lower (from above)\n", - "required": "req_out" - }, - { - "key": 45, - "name": "pKinUpper", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for phases - upper (from above)\n", - "required": "req_out" - }, - { - "key": 46, - "name": "pKinLower", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for phases - lower (from above)\n", - "required": "req_out" - }, - { - "key": 49, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp of the last modification\n", - "required": "req_out" - }, - { - "key": 50, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "ChemEqSysRecipes", - "doc": "Definition of an array of chemical system recipes\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "recipes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ChemEqSysRecipe" - } - }, - "doc": "List of CemGEMS chemical system recipes\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/composition.schema.json b/python/tests/Resources/data/schemas/composition.schema.json deleted file mode 100644 index 7296de47..00000000 --- a/python/tests/Resources/data/schemas/composition.schema.json +++ /dev/null @@ -1,339 +0,0 @@ -{ - "name": "composition", - "doc": "Apache Thrift IDL definition for the composition service interface\n", - "namespaces": { - "*": "composition" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - ], - "typedefs": [ - { - "name": "Compositions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Composition" - } - }, - "doc": "Definition of compositions (composition array) type\n" - } - ], - "structs": [ - { - "name": "Composition", - "doc": "Description of composition (chemical species, chemical component)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this composition e.g. \"pw-bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "name", - "typeId": "string", - "doc": "Name of the composition (e.g. \"bentonite porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of elements and their masses as basis of this composition\n", - "required": "req_out" - }, - { - "key": 5, - "name": "pco", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Composition in moles of elements (after calculation or from cformula if entered) as [ {\"Al\": 0.35}, {\"Ca\": 0.9} ... ]\n", - "required": "req_out" - }, - { - "key": 6, - "name": "cmMass", - "typeId": "double", - "doc": "Mass per 1 mole of this pco \"mM\" in kg\/mol (calculated using the elements list)\n", - "required": "req_out" - }, - { - "key": 7, - "name": "cformula", - "typeId": "string", - "doc": "Optionally: contents of pco generated as a single formula string\n", - "required": "req_out" - }, - { - "key": 11, - "name": "Moles", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "doc": "Input scaling values for various concentration scales, unit of measurement\n", - "required": "optional", - "default": { - "0": 0 - } - }, - { - "key": 12, - "name": "Ptotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "100000": 2 - } - }, - { - "key": 13, - "name": "Mwater", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "1": 5 - } - }, - { - "key": 14, - "name": "Vaqtotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "0.001": 9 - } - }, - { - "key": 15, - "name": "Mass", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "1": 5 - } - }, - { - "key": 16, - "name": "SurfMoles", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "0.001": 0 - } - }, - { - "key": 17, - "name": "SurfMolal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "0.001": 3 - } - }, - { - "key": 18, - "name": "SurfArea", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "1": 8 - } - }, - { - "key": 21, - "name": "qformulae", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.CompositionFormulaAmountArray" - }, - "doc": "Optionally: Input quantities of user-defined formulae to add, can also be formulae of substances\n", - "required": "optional" - }, - { - "key": 22, - "name": "qelements", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optionally: Input amounts of elements to add, values in the same order as in the elements list\n", - "required": "optional", - "default": { - "name": "qe" - } - }, - { - "key": 24, - "name": "comment", - "typeId": "string", - "doc": "Comment e.g. who entered\/modified, ...\n", - "required": "optional", - "default": "comment (element)" - }, - { - "key": 25, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 26, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "composdata", - "doc": "Work structure keeping the data to check\/calculate composition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelems", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 2, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 4, - "name": "Ncel", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 5, - "name": "elams", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 7, - "name": "Nfus", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 8, - "name": "fuams", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 10, - "name": "compos", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 11, - "name": "computed", - "typeId": "bool", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/compound.schema.json b/python/tests/Resources/data/schemas/compound.schema.json deleted file mode 100644 index 9f85ea63..00000000 --- a/python/tests/Resources/data/schemas/compound.schema.json +++ /dev/null @@ -1,178 +0,0 @@ -{ - "name": "compound", - "doc": "Apache Thrift IDL definition of a formula compound for the recipe service interface\n", - "namespaces": { - "*": "compound" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "bcObjectItem", - "doc": "Element of bcObject (bulk composition object)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "el", - "typeId": "string", - "doc": "Symbol of (chemical) element\n", - "required": "req_out" - }, - { - "key": 2, - "name": "am", - "typeId": "double", - "doc": "Amount (moles)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "ma", - "typeId": "double", - "doc": "Mass (kg)\n", - "required": "req_out" - } - ] - }, - { - "name": "Compound", - "doc": "Description of a composition constituent\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this compound e.g. \"SiO2\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Full name of the compound (e.g. \"silicon dioxide compound\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Formula of 1 mole of this compound e.g. Fe | Fe2O3 | Fe+2\n", - "required": "required" - }, - { - "key": 5, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 7, - "name": "bcObjectComputed", - "typeId": "bool", - "doc": "Indicator of formula parsing and calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "bcObjectItem" - } - }, - "doc": "List of elements and their amounts as a basis of 1 mole of this compound composition\n", - "required": "req_out", - "default": [ - { - "el": "H", - "am": 1, - "ma": 1 - } - ] - }, - { - "key": 9, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of 1 mole this bcObject \"Mass\" in kg\/mol (calculated from the formula)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 10, - "name": "substance", - "typeId": "string", - "doc": "Optional _id of substance where the formula was taken\n", - "required": "optional" - }, - { - "key": 11, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - }, - { - "key": 12, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Compounds", - "doc": "Definition of an array of compounds\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "compounds", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Compound" - } - }, - "doc": "List of chemical composition constituents\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/constituent.schema.json b/python/tests/Resources/data/schemas/constituent.schema.json deleted file mode 100644 index 0b0aa8fa..00000000 --- a/python/tests/Resources/data/schemas/constituent.schema.json +++ /dev/null @@ -1,219 +0,0 @@ -{ - "name": "constituent", - "doc": "Apache Thrift IDL definition of a constituent for the recipe service interface\n", - "namespaces": { - "*": "constituent" - }, - "includes": [ -"prop", -"element", -"substance", -"compound" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Constituent", - "doc": "Description of a composition constituent\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this constituent e.g. \"pw-bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Full name of the constituent (e.g. \"bentonite porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Optional shortcut formula of 1 mole of this constituent e.g. Fe | Fe2O3 | Fe+2\n", - "required": "req_out" - }, - { - "key": 5, - "name": "density", - "typeId": "double", - "doc": "Volume or density\n", - "required": "req_out", - "default": 0 - }, - { - "key": 6, - "name": "unit_d", - "typeId": "string", - "doc": "Units of density\n", - "required": "req_out", - "default": "kg\/m^3" - }, - { - "key": 7, - "name": "ss_area", - "typeId": "double", - "doc": "Specific surface area\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "unit_a", - "typeId": "string", - "doc": "Units for area\n", - "required": "req_out", - "default": "m^2\/kg" - }, - { - "key": 9, - "name": "enthalpy", - "typeId": "double", - "doc": "Enthalpy content\n", - "required": "req_out" - }, - { - "key": 10, - "name": "unit_h", - "typeId": "string", - "doc": "Units of measurement for enthalpy\n", - "required": "req_out", - "default": "kJ\/kg" - }, - { - "key": 11, - "name": "heat_capacity", - "typeId": "double", - "doc": "Heat capacity of this consituent in J\/K\/kg\n", - "required": "req_out" - }, - { - "key": 12, - "name": "unit_cp", - "typeId": "string", - "required": "req_out", - "default": "J\/K\/kg" - }, - { - "key": 13, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 15, - "name": "compounds", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.Compound" - } - }, - "doc": "can be extended using \"AddTo\" edges from compounds or substances\n", - "required": "req_out" - }, - { - "key": 17, - "name": "bcComputed", - "typeId": "bool", - "doc": "Indicator of calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 18, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.bcObjectItem" - } - }, - "doc": "List of elements and their masses as a basis of this constituent composition\n", - "required": "req_out", - "default": [ - { - "el": "O", - "am": 0, - "ma": 0 - } - ] - }, - { - "key": 19, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of this cbcObject \"Mass\" in kg\/mol (calculated using the elements list)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 21, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - }, - { - "key": 22, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Constituents", - "doc": "Definition of an array of constituents\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "constituents", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Constituent" - } - }, - "doc": "List of chemical composition constituents\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/datasource.schema.json b/python/tests/Resources/data/schemas/datasource.schema.json deleted file mode 100644 index ade3e42a..00000000 --- a/python/tests/Resources/data/schemas/datasource.schema.json +++ /dev/null @@ -1,395 +0,0 @@ -{ - "name": "datasource", - "doc": "Apache Thrift IDL definition for the datasource service interface\n", - "namespaces": { - "*": "datasource" - }, - "includes": [ - ], - "enums": [ - { - "name": "BibType", - "doc": "Type of publication\/datasource according to bibtex documentation\n", - "members": [ - { - "name": "ARTICLE", - "value": 0, - "doc": "An article from a journal or magazine\n" - }, - { - "name": "BOOK", - "value": 1, - "doc": "A book with an explicit publisher\n" - }, - { - "name": "BOOKLET", - "value": 2, - "doc": "A work that is printed and bound, but without a named publisher or sponsoring institution\n" - }, - { - "name": "CONFERENCE", - "value": 3, - "doc": "The same as INPROCEEDINGS, included for Scribe compatibility\n" - }, - { - "name": "INBOOK", - "value": 4, - "doc": "A part of a book, which may be a chapter (or section or whatever) and\/or a range of pages\n" - }, - { - "name": "INCOLLECTION", - "value": 5, - "doc": "A part of a book having its own title\n" - }, - { - "name": "INPROCEEDINGS", - "value": 6, - "doc": "An article in a conference proceedings\n" - }, - { - "name": "MANUAL", - "value": 7, - "doc": "Technical documentation\n" - }, - { - "name": "MASTERTHESIS", - "value": 8, - "doc": "A Master thesis. Required fields: author, booktitle, school, year\n" - }, - { - "name": "MISC", - "value": 9, - "doc": "Use this type when nothing else fits. Required fields: none\n" - }, - { - "name": "PHDTHESIS", - "value": 10, - "doc": "A PhD thesis. Required fields: author, booktitle, school, year\n" - }, - { - "name": "PROCEEDINGS", - "value": 11, - "doc": "The proceedings of a conference. Required fields: title, year\n" - }, - { - "name": "TECHREPORT", - "value": 12, - "doc": "A report published by a school or other institution, usually numbered within a series\n" - }, - { - "name": "UNPUBLISHED", - "value": 13, - "doc": "A document having an author and booktitle, but not formally published\n" - }, - { - "name": "RESEARCHNOTE", - "value": 14, - "doc": "Preliminary research note. Required fields: none\n" - }, - { - "name": "PREPRINT", - "value": 15, - "doc": "Preliminary publication. Required fields: none\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "DataSource", - "doc": "Description of data source following the OKFN bibjson schema, with bibtex schema extensions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "shortname", - "typeId": "string", - "doc": "Short name that is unique within all datasource records, e.g. 2012a_ALA_BOR\n", - "required": "required" - }, - { - "key": 2, - "name": "year", - "typeId": "string", - "doc": "Year of publication\n", - "required": "required" - }, - { - "key": 3, - "name": "author", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of author name strings\n", - "required": "req_out", - "default": [ - "Author1, B.C." - ] - }, - { - "key": 5, - "name": "bibliographic_type", - "class": "BibType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Bibliographic type, as found in bibtex: validate with class BibType\n", - "required": "req_out", - "default": { - "0": "ARTICLE" - } - }, - { - "key": 6, - "name": "title", - "typeId": "string", - "doc": "Title (of a journal paper)\n", - "required": "req_out", - "default": "title" - }, - { - "key": 7, - "name": "journal", - "typeId": "string", - "doc": "Journal title\n", - "required": "req_out", - "default": "journal" - }, - { - "key": 8, - "name": "volume", - "typeId": "string", - "doc": "Journal or book volume\n", - "required": "req_out", - "default": "volume" - }, - { - "key": 9, - "name": "number", - "typeId": "string", - "doc": "Number of a journal issue\n", - "required": "req_out" - }, - { - "key": 10, - "name": "month", - "typeId": "string", - "doc": "Month of a journal issue\n", - "required": "req_out" - }, - { - "key": 11, - "name": "pages", - "typeId": "string", - "doc": "Pages\n", - "required": "req_out", - "default": "pages" - }, - { - "key": 13, - "name": "booktitle", - "typeId": "string", - "doc": "Book title\n", - "required": "req_out" - }, - { - "key": 14, - "name": "chapter", - "typeId": "string", - "doc": "Chapter number\n", - "required": "optional" - }, - { - "key": 15, - "name": "edition", - "typeId": "string", - "doc": "Book edition\n", - "required": "optional" - }, - { - "key": 16, - "name": "series", - "typeId": "string", - "doc": "Book series\n", - "required": "optional" - }, - { - "key": 17, - "name": "editor", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Book editors\n", - "required": "optional" - }, - { - "key": 18, - "name": "publisher", - "typeId": "string", - "doc": "Book publisher\n", - "required": "optional" - }, - { - "key": 19, - "name": "how_published", - "typeId": "string", - "doc": "Some info on how a strange publication has been published\n", - "required": "optional" - }, - { - "key": 20, - "name": "university", - "typeId": "string", - "doc": "University for thesis\n", - "required": "optional" - }, - { - "key": 21, - "name": "institution", - "typeId": "string", - "doc": "Institution for reports, preprints\n", - "required": "optional" - }, - { - "key": 22, - "name": "organization", - "typeId": "string", - "doc": "Organization\n", - "required": "optional" - }, - { - "key": 23, - "name": "identifiers", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Bibliographic identifiers e.g. :, :, :> ...\n", - "required": "optional" - }, - { - "key": 24, - "name": "links", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Map of link objects relevant to this record\n", - "required": "optional" - }, - { - "key": 25, - "name": "uuid", - "typeId": "string", - "doc": "Universally unique identification key, created with this record\n", - "required": "optional" - }, - { - "key": 26, - "name": "collection", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Collection of books this record belongs to\n", - "required": "optional" - }, - { - "key": 27, - "name": "annotation", - "typeId": "string", - "doc": "Annotation, not in OKFN but in bibtex schema\n", - "required": "optional" - }, - { - "key": 28, - "name": "note", - "typeId": "string", - "doc": "Note, in bibtex schema\n", - "required": "optional" - }, - { - "key": 29, - "name": "address", - "typeId": "string", - "doc": "Address, in bibtex schema\n", - "required": "optional" - }, - { - "key": 30, - "name": "crossref", - "typeId": "string", - "doc": "Crossreference, in bibtex schema\n", - "required": "optional" - }, - { - "key": 31, - "name": "key", - "typeId": "string", - "doc": "Key, in bibtex schema\n", - "required": "optional" - }, - { - "key": 32, - "name": "abstracttext", - "typeId": "string", - "doc": "Abstract in bibtex schema, thrift does not allow the use of abstract\n", - "required": "optional" - }, - { - "key": 33, - "name": "keywords", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of reference keywords\n", - "required": "optional" - } - ] - }, - { - "name": "DataSources", - "doc": "Definition of a list of data sources\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "datasources", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "DataSource" - } - }, - "doc": "List of data sources and bibliographic references\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/docpages.schema.json b/python/tests/Resources/data/schemas/docpages.schema.json deleted file mode 100644 index 4f7b2bf3..00000000 --- a/python/tests/Resources/data/schemas/docpages.schema.json +++ /dev/null @@ -1,102 +0,0 @@ -{ - "name": "docpages", - "doc": "Apache Thrift IDL definition for the query service interface\n", - "namespaces": { - "*": "docpages" - }, - "includes": [ - ], - "enums": [ - { - "name": "DocFileTypes", - "doc": "Types of Help files\n", - "members": [ - { - "name": "Markdown", - "value": 0, - "doc": "Markdown text file\n" - }, - { - "name": "Image", - "value": 1, - "doc": "Image binary file\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "DocPages", - "doc": "description of Help record ( Markdown or image file )\n", - "isException": false, - "isUnion": false, - "to_select": [ "4", "5", "6", "1" ], - "to_key": [ "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this help record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "name of file (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "ext", - "typeId": "string", - "doc": "extension of file (used as key field)\n", - "required": "required" - }, - { - "key": 6, - "name": "type", - "typeId": "i32", - "doc": "type of content (used as key field)\n", - "class": "DocFileTypes", - "required": "required" - }, - { - "key": 7, - "name": "markdown", - "typeId": "string", - "doc": "markdown content\n", - "required": "req_out" - }, - { - "key": 8, - "name": "image", - "typeId": "string", - "doc": "image content\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/element.schema.json b/python/tests/Resources/data/schemas/element.schema.json deleted file mode 100644 index 0f1625ff..00000000 --- a/python/tests/Resources/data/schemas/element.schema.json +++ /dev/null @@ -1,588 +0,0 @@ -{ - "name": "element", - "doc": "Apache Thrift IDL definition for the element service interface\n", - "namespaces": { - "*": "element" - }, - "includes": [ -"prop" - ], - "enums": [ - { - "name": "ElementClass", - "doc": "Classes (types) of elements (independent components)\n", - "members": [ - { - "name": "ELEMENT", - "value": 0, - "doc": "Chemical element\n" - }, - { - "name": "ISOTOPE", - "value": 1, - "doc": "Isotope of chemical element\n" - }, - { - "name": "LIGAND", - "value": 2, - "doc": "Ligand such as Oxa (oxalate)\n" - }, - { - "name": "SURFSITE", - "value": 3, - "doc": "Surface site in adsorption models\n" - }, - { - "name": "CHARGE", - "value": 4, - "doc": "Electrical charge\n" - }, - { - "name": "OTHER_EC", - "value": 5, - "doc": "Other type of independent component\n" - } - ] - }, - { - "name": "DecayType", - "doc": "Types of radioactive decay\n", - "members": [ - { - "name": "STABLE", - "value": 0, - "doc": "Stable isotope (no decay)\n" - }, - { - "name": "ALPHA", - "value": 1, - "doc": "Alpha decay\n" - }, - { - "name": "BETA", - "value": 2, - "doc": "Beta decay\n" - }, - { - "name": "GAMMA", - "value": 3, - "doc": "Gamma decay\n" - }, - { - "name": "POSITRON", - "value": 4, - "doc": "Positron decay\n" - }, - { - "name": "NEUTRON", - "value": 5, - "doc": "Neutron decay\n" - }, - { - "name": "PROTON", - "value": 6, - "doc": "Proton decay\n" - }, - { - "name": "OTHER_DT", - "value": 7, - "doc": "Other type of decay\n" - }, - { - "name": "FISSION", - "value": 8, - "doc": "Fission\n" - }, - { - "name": "TRANSMUTATION", - "value": 9, - "doc": "Transmutation\n" - } - ] - }, - { - "name": "SourceTDB", - "doc": "Codes of source thermodynamic data bases for substances and reactions\n", - "members": [ - { - "name": "CODATA", - "value": 0, - "doc": "CODATA 1989\n" - }, - { - "name": "NIST", - "value": 1, - "doc": "NIST Wagman et al. 1989\n" - }, - { - "name": "SUPCRT", - "value": 2, - "doc": "SUPCRT slop98.dat\n" - }, - { - "name": "HOLLAND_POWELL", - "value": 3, - "doc": "Holland and Powell 2001\n" - }, - { - "name": "BERMAN_BROWN", - "value": 4, - "doc": "Berman and Brown 1998\n" - }, - { - "name": "ROBIE_HEMINGWAY", - "value": 5, - "doc": "Robie and Hemingway 1995\n" - }, - { - "name": "GOTTSCHALK", - "value": 6, - "doc": "Gottschalk 1999\n" - }, - { - "name": "BABUSHKIN", - "value": 7, - "doc": "Babushkin et al. 1986\n" - }, - { - "name": "KUBASCHEWSKI", - "value": 8, - "doc": "Kubaschewski er al. 1993\n" - }, - { - "name": "KONINGS", - "value": 9, - "doc": "Konings et al. 1998\n" - }, - { - "name": "REID_GL", - "value": 10, - "doc": "Reid et al. 1987 (gases and liquids)\n" - }, - { - "name": "NEA", - "value": 11, - "doc": "NEA TDB Project\n" - }, - { - "name": "THEREDA", - "value": 12, - "doc": "THEREDA Project\n" - }, - { - "name": "THERMODDEM", - "value": 13, - "doc": "THERMODDEM Project\n" - }, - { - "name": "SMITH_MARTELL", - "value": 14, - "doc": "Smith and Martell 1978\n" - }, - { - "name": "PSI_NAGRA", - "value": 15, - "doc": "PSI-Nagra TDB 12\/07\n" - }, - { - "name": "MOIETY", - "value": 16, - "doc": "Moiety in multi-site phase models (no TDB source)\n" - }, - { - "name": "HKF_DEW", - "value": 17, - "doc": "Sverjensky et al. 2014\n" - }, - { - "name": "MINES", - "value": 18, - "doc": "Mines16 TDB Gysi, 2016\n" - }, - { - "name": "AQ17", - "value": 19, - "doc": "Aq17 TDB Miron et al., 2017\n" - }, - { - "name": "CEMDATA18", - "value": 20, - "doc": "CEMDATA 18 Lothenbach et al., 2018\n" - }, - { - "name": "SUPCRT07", - "value": 21, - "doc": "SUPCRT 2007 slop07.dat\n" - }, - { - "name": "HERACLES", - "value": 22, - "doc": "Heracles\n" - }, - { - "name": "WORK1", - "value": 1001, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "WORK2", - "value": 1002, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "WORK3", - "value": 1003, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "WORK4", - "value": 1004, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "OTHER", - "value": 1111, - "doc": "Other data sources\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Radioactivity", - "doc": "Radioactivity properties of an isotope\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "decay_type", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Decay type: enum validated with class DecayType\n", - "class": "DecayType", - "required": "req_out" - }, - { - "key": 2, - "name": "half_life_lambda", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Time of decay of half amount in s; 0 if unknown\n", - "required": "req_out" - }, - { - "key": 4, - "name": "daughters", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Symbols of daugther (product) isotopes\n", - "required": "req_out" - }, - { - "key": 5, - "name": "isotope_masses", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Mass of daughter isotopes (at. units)\n", - "required": "req_out" - } - ] - }, - { - "name": "Element", - "doc": "description of element (independent component)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Element symbol max 6 characters, 1st uppercase, other lowercase letters\n", - "required": "required" - }, - { - "key": 2, - "name": "isotope_mass", - "typeId": "i32", - "doc": "Isotope mass or 0 if natural mixture of isotopes\n", - "required": "required" - }, - { - "key": 3, - "name": "name", - "typeId": "string", - "doc": "Element name e.g. Oxygen\n", - "required": "required" - }, - { - "key": 4, - "name": "atomic_mass", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Atomic mass of this element, relative to mass of 1\/12 mol of 12C isotope\n", - "required": "req_out" - }, - { - "key": 5, - "name": "class_", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of element: enum validated with class ElementClass\n", - "class": "ElementClass", - "required": "req_out", - "default": { - "5": "OTHER_EC" - } - }, - { - "key": 6, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) state of this element: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 8, - "name": "isotope_abundance", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Isotope abundance fraction, default 1.0\n", - "required": "req_out" - }, - { - "key": 9, - "name": "entropy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard absolute entropy J\/K\/mol per atom per mole\n", - "required": "req_out" - }, - { - "key": 10, - "name": "volume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard volume cm3 per atom per mole\n", - "required": "req_out" - }, - { - "key": 11, - "name": "heat_capacity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard heat capacity J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 12, - "name": "valences", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Possible valences for this element - at least one value\n", - "required": "optional" - }, - { - "key": 13, - "name": "number", - "typeId": "i16", - "doc": "Number in periodic table; 0 if not a true chemical element\n", - "required": "optional" - }, - { - "key": 14, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "optional" - }, - { - "key": 15, - "name": "formula", - "typeId": "string", - "doc": "Standard state substance formula, in elements only e.g. Fe for iron; H2 for hydrogen\n", - "required": "optional" - }, - { - "key": 16, - "name": "substance", - "typeId": "string", - "doc": "Symbol of pure substance which is standard state for this element (in substances database)\n", - "required": "optional" - }, - { - "key": 17, - "name": "comment", - "typeId": "string", - "doc": "E.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 18, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Short names of datasource database objects\n", - "required": "optional" - }, - { - "key": 19, - "name": "radioactivity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Radioactivity" - }, - "doc": "Radioactivity properties\n", - "required": "optional" - }, - { - "key": 20, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Time stamp when the record was created or modified\n", - "required": "optional" - }, - { - "key": 2001, - "name": "temp_import", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Field for storing temporary values needed during import script\n", - "required": "optional" - } - ] - }, - { - "name": "ElementInfo", - "doc": "Short description of element (independent component)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Element symbol max 6 characters, 1st uppercase, other lowercase letters\n", - "required": "req_out" - }, - { - "key": 2, - "name": "isotope_mass", - "typeId": "i32", - "doc": "Isotope mass or 0 if natural mixture of isotopes\n", - "required": "req_out" - }, - { - "key": 3, - "name": "class_", - "typeId": "i32", - "doc": "Class of element: enum validated with class ElementClass\n", - "class": "ElementClass", - "required": "req_out" - }, - { - "key": 4, - "name": "atomic_mass", - "typeId": "double", - "doc": "Mass (in kg) per mole of this element - to compute molar masses\n", - "required": "req_out" - }, - { - "key": 5, - "name": "atomic_charge", - "typeId": "double", - "doc": "Default valence charge of this element - to compute formula charge\n", - "required": "req_out" - } - ] - }, - { - "name": "Elements", - "doc": "Definition of an array of elements\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Element" - } - }, - "doc": "List of chemical elements\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/impex.schema.json b/python/tests/Resources/data/schemas/impex.schema.json deleted file mode 100644 index b145484e..00000000 --- a/python/tests/Resources/data/schemas/impex.schema.json +++ /dev/null @@ -1,947 +0,0 @@ -{ - "name": "impex", - "doc": "Apache Thrift IDL definition for text import-export interfaces\n", - "namespaces": { - "*": "impex" - }, - "includes": [ - ], - "enums": [ - { - "name": "DirectionType", - "doc": "Classes of direction types\n", - "members": [ - { - "name": "IMPORT", - "value": 0, - "doc": "import\n" - }, - { - "name": "EXPORT", - "value": 1, - "doc": "export\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "FormatValue", - "doc": "Definition of the data value format in imported\/exported file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "Format scanf\/printf (to string first): \"%s\" | \"in\" | \"out\" | \"endl\" | \"txel\" | \"txkw\"; \"in\" | \"out\" | \"endl\" for stream input\n", - "required": "req_out" - }, - { - "key": 2, - "name": "factor", - "typeId": "double", - "doc": "Factor != 0, default 1; Each num.value is multiplied (import) or divided (export) by factor\n", - "required": "optional" - }, - { - "key": 3, - "name": "increment", - "typeId": "double", - "doc": "Increment, default 0; added to each numerical value (import) or subtracted from (export)\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyword", - "doc": "Format to read\/print keywords in key-value pair file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "scanf\/printf format for keyword\n", - "required": "req_out" - }, - { - "key": 2, - "name": "delim_begin", - "typeId": "string", - "doc": "delimiter for keyword begin e.g. \"\\\"\" | \"<\" | \"\"\n", - "required": "optional" - }, - { - "key": 3, - "name": "delim_end", - "typeId": "string", - "doc": "delimiter for keyword end e.g. \"\\\"\" | \">\" | \"\"\n", - "required": "optional" - } - ] - }, - { - "name": "DataType", - "doc": "Type of object from the imported or exported file (for use in keyword lookup list or map)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "datatype", - "typeId": "string", - "doc": "Basis type \"string\" | \"float\" | \"double\" | \"i16\" | \"i32\" | \"bool\" | ...\n", - "required": "req_out" - }, - { - "key": 2, - "name": "organization", - "typeId": "string", - "doc": "Organization: \"\" | \"list\" | \"set\" | \"map\" | \"group\" | \"embedded\" | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "DataObject", - "doc": "Thrift key of data object \"8\" or \"3.8\" or \"2.3.8\" or \"\" to ignore (import); any string not starting from a digit as comment (export)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "field", - "typeId": "string", - "doc": "Either Thrift key or name of the data field in recursive form (s e.g. \"4.3.1\" or name1.name2 )\n", - "required": "req_out" - }, - { - "key": 2, - "name": "ignore", - "typeId": "bool", - "doc": "Set to true if the corresponding value in file has to be ignored (default: false)\n", - "required": "optional" - }, - { - "key": 3, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in block\n", - "required": "optional" - }, - { - "key": 4, - "name": "convert", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default empty or contains pair(s) read_value : saved_value e.g. \"e\": \"4\" (usually for setting enum values)\n", - "required": "optional" - } - ] - }, - { - "name": "Separators", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "v_sep", - "typeId": "string", - "doc": "Value separator (for arrays) \" \" | \",\" | \"\\t\" | \"integer\" (=fixed field width)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "l_sep", - "typeId": "string", - "doc": "Line separator \"\\n\" ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "r_sep", - "typeId": "string", - "doc": "Row separator (table), \"\\n\" ...\n", - "required": "optional" - }, - { - "key": 4, - "name": "c_head", - "typeId": "string", - "doc": "Head comment separator e.g. \"#\" or '%'\n", - "required": "optional" - }, - { - "key": 5, - "name": "c_end", - "typeId": "string", - "doc": "End comment separator e.g. \"\\n\"\n", - "required": "optional" - }, - { - "key": 6, - "name": "eod", - "typeId": "string", - "doc": "string indicating end of data (as list of blocks) in file or \"\" as default ']' (end of file)\n", - "required": "optional" - }, - { - "key": 7, - "name": "encoding", - "typeId": "string", - "doc": "encoding (\"\" for standard system encoding)\n", - "required": "optional" - }, - { - "key": 8, - "name": "str_delim", - "typeId": "string", - "doc": "Delimiter for strings - default \"\\\"\"\n", - "required": "optional" - }, - { - "key": 9, - "name": "bod", - "typeId": "string", - "doc": "string indicating begin of data (as list of blocks) in file or \"\" as default '['\n", - "required": "optional" - } - ] - }, - { - "name": "FormatBlock", - "doc": "Text block format in file corresponding to one database document (record)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "defaults", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default Key, Value pairs to DOM (import) or to output (export)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "pairs", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataType" - } - }, - "doc": "Lookup map of keyword-value pair format\n", - "required": "req_out" - }, - { - "key": 3, - "name": "matches", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataObject" - } - }, - "doc": ">=1 keywd, DataObject pairs connecting the block of data in file with DOM.\n", - "required": "required" - }, - { - "key": 4, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in full DOM\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTextFile", - "doc": "Definition of text data file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format definition for one or more blocks for data records - default 1 block\n", - "required": "required" - }, - { - "key": 2, - "name": "lines", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Will be format lines list\n", - "required": "required" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "separs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 6, - "name": "file_name", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data block in file >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nlines", - "typeId": "i32", - "doc": "number of text lines in file (>=1), 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nchars", - "typeId": "i32", - "doc": "total number of characters in file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatKeyValue", - "doc": "Definition of key-value import\/export format\nWe use Regular Expression in case of import and Print Format in case of export.\nUse names \"head0\", ..., \"headN\", \"end0\", ..., \"endN\" to import\/export data from\/to head and end part\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "head_regexp", - "typeId": "string", - "doc": "Head of Block: \"\\\\s*([^\\\\s]+)\\\\s*;\\\\s*(([\\\\w\\\\t \\\\+\\\\-\\\\(\\\\):\\\\.]+)\\\\s*=\\\\s*([^;]+))\" (import)\nor \"\\n%head0\\n\\t%head1\\n\" (export)\n", - "required": "required" - }, - { - "key": 2, - "name": "end_regexp", - "typeId": "string", - "doc": "End of Block: \"([^\\n]+)\" (import) or \"%end0\\n\" (export)\n", - "required": "required" - }, - { - "key": 3, - "name": "key_regexp", - "typeId": "string", - "doc": "Keyword: \"\\\\s*;\\\\s*\\\\-{0,1}([a-zA-Z]\\\\w*)\\\\s*\" (import) or \"\\t-%key\\t\" (export)\n", - "required": "required" - }, - { - "key": 4, - "name": "value_regexp", - "typeId": "string", - "doc": "Data Value(s): \"\\\\s*([^#\\\\n;]*)\" (import) or \"%value\" (export)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "value_next", - "typeId": "string", - "doc": "Key-Value pair end delimiter (used if empty value_regexp or export mode )\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 6, - "name": "value_token_regexp", - "typeId": "string", - "doc": "Regular Expression to iterate over matches (used to convert value to string list or if export mode )\n", - "required": "optional", - "default": " " - }, - { - "key": 7, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 8, - "name": "Ndata", - "typeId": "i32", - "doc": "number of data items per block (0 if not set)\n", - "required": "optional" - }, - { - "key": 9, - "name": "strvalue_exp", - "typeId": "string", - "doc": "Data String Value(s): only for export \"\\'%value\\'\"\n", - "required": "req_out" - }, - { - "key": 10, - "name": "key_order", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Keyword order list: only for export\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyValueFile", - "doc": "Definition of text file with key-value pair data\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValue" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatTable", - "doc": "Definition of of the table input format\nif defined colsizes, split by sizes\nif defined value_regexp, split used regexpr\notherwise split by columns delimiter\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nhcols", - "typeId": "i32", - "doc": "Number of header columns\n", - "required": "req_out" - }, - { - "key": 2, - "name": "Nhrows", - "typeId": "i32", - "doc": "Number of header rows (start porting from row )\n", - "required": "req_out" - }, - { - "key": 3, - "name": "headers", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Names of header columns\n", - "required": "req_out" - }, - { - "key": 4, - "name": "rowend", - "typeId": "string", - "doc": "Row delimiter\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 5, - "name": "colends", - "typeId": "string", - "doc": "Columns delimiters\n", - "required": "req_out", - "default": "\t " - }, - { - "key": 6, - "name": "usequotes", - "typeId": "bool", - "doc": "Quoted field as text\n", - "required": "req_out", - "default": 1 - }, - { - "key": 7, - "name": "usemore", - "typeId": "bool", - "doc": "Can be more than one delimiter between columns\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 9, - "name": "colsizes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Fixed size of columns for importing ( apply to all if one item )\n", - "required": "optional" - }, - { - "key": 10, - "name": "value_regexp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Regular Expression for column value(s) ( apply to all if one item )\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTableFile", - "doc": "Definition of table text file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTable" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatStructDataFile", - "doc": "Definition of foreign structured data JSON\/YAML\/XML text file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign file \"JSON\" | \"YAML\" | \"XML\" | ...\n", - "required": "required", - "default": "JSON" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "comment", - "typeId": "string", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "optional" - }, - { - "key": 5, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 6, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatImportExportFile", - "doc": "Generalized import-export data file format\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "ff_text", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTextFile" - }, - "doc": "Definition of text data file format\n", - "required": "optional" - }, - { - "key": 2, - "name": "ff_table", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTableFile" - }, - "doc": "Definition of data table file format\n", - "required": "optional" - }, - { - "key": 3, - "name": "ff_keyvalue", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValueFile" - }, - "doc": "Definition of file format with key-value pair data\n", - "required": "optional" - }, - { - "key": 4, - "name": "ff_stdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatStructDataFile" - }, - "doc": "Definition of foreign structured data JSON\/YAML\/XML file format\n", - "required": "optional" - } - ] - }, - { - "name": "ImpexFormat", - "doc": "description of import\/export format record\n", - "isException": false, - "to_select": [ "4", "5", "6", "7" ], - "to_key": [ "4" ], - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Handle (id) of this record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "short description\/keywd (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "impexschema", - "typeId": "string", - "doc": "impex schema\n", - "required": "required" - }, - { - "key": 6, - "name": "schema", - "typeId": "string", - "doc": "record schema\n", - "required": "req_out" - }, - { - "key": 7, - "name": "comment", - "typeId": "string", - "doc": "description of record\n", - "required": "req_out" - }, - { - "key": 8, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - }, - { - "key": 9, - "name": "impex", - "typeId": "string", - "doc": "format structure\n", - "required": "required" - }, - { - "key": 10, - "name": "format", - "typeId": "string", - "doc": "Id\/description of foreign file format\n", - "required": "optional" - }, - { - "key": 11, - "name": "extension", - "typeId": "string", - "doc": "file extension\n", - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/ingredient.schema.json b/python/tests/Resources/data/schemas/ingredient.schema.json deleted file mode 100644 index 5bfd2e19..00000000 --- a/python/tests/Resources/data/schemas/ingredient.schema.json +++ /dev/null @@ -1,238 +0,0 @@ -{ - "name": "ingredient", - "doc": "Apache Thrift IDL definition for the ingredient service interface\n", - "namespaces": { - "*": "ingredient" - }, - "includes": [ -"prop", -"element", -"substance", -"compound", -"constituent" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Ingredient", - "doc": "Description of ingredient = aggregated compositions (e.g. rocks from real minerals)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Ingredient symbol e.g. \"Solid\" or \"Aqueous\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Name comment of the ingredient (e.g. \"Portland cement clinker powder\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Optional shortcut formula of 1 mole of this constituent e.g. Fe | Fe2O3 | Fe+2\n", - "required": "req_out" - }, - { - "key": 4, - "name": "aggr_state", - "typeId": "i32", - "doc": "Assumed aggregate state of ingredient (class prop.AggregateState)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "density", - "typeId": "double", - "doc": "Volume or density\n", - "required": "req_out", - "default": 0 - }, - { - "key": 6, - "name": "unit_d", - "typeId": "string", - "doc": "Units of density\n", - "required": "req_out", - "default": "kg\/m^3" - }, - { - "key": 7, - "name": "ss_area", - "typeId": "double", - "doc": "Specific surface area\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "unit_a", - "typeId": "string", - "doc": "Units for area\n", - "required": "req_out", - "default": "m^2\/kg" - }, - { - "key": 9, - "name": "enthalpy", - "typeId": "double", - "doc": "Enthalpy content\n", - "required": "req_out" - }, - { - "key": 10, - "name": "unit_h", - "typeId": "string", - "doc": "Units of measurement for enthalpy\n", - "required": "req_out", - "default": "kJ\/kg" - }, - { - "key": 11, - "name": "heat_capacity", - "typeId": "double", - "doc": "Heat capacity of this consituent in J\/K\/kg\n", - "required": "req_out" - }, - { - "key": 12, - "name": "unit_cp", - "typeId": "string", - "required": "req_out", - "default": "J\/K\/kg" - }, - { - "key": 13, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 15, - "name": "constituents", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "constituent.Constituent" - } - }, - "doc": "List of constituents (solid, gaseous, aqueous)\n", - "required": "req_out" - }, - { - "key": 16, - "name": "scalval", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.ScalingValues" - }, - "doc": "Scaling values at the whole ingredient level\n", - "required": "req_out" - }, - { - "key": 17, - "name": "bcObjectComputed", - "typeId": "bool", - "doc": "Indicator of calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 18, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.bcObjectItem" - } - }, - "doc": "List of elements and their masses for this ingredient\n", - "required": "req_out", - "default": [ - { - "el": "O", - "am": 0, - "ma": 0 - } - ] - }, - { - "key": 19, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of this ibcObject in kg\/mol (calculated using the elements list)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 21, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - }, - { - "key": 22, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Ingredients", - "doc": "Definition of an array of ingredients\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "ingredients", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Ingredient" - } - }, - "doc": "List of chemical composition ingredients\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/interaction.schema.json b/python/tests/Resources/data/schemas/interaction.schema.json deleted file mode 100644 index 403f464b..00000000 --- a/python/tests/Resources/data/schemas/interaction.schema.json +++ /dev/null @@ -1,589 +0,0 @@ -{ - "name": "interaction", - "doc": "Apache Thrift IDL definition for the interaction service interface\n", - "namespaces": { - "*": "interaction" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - { - "name": "MixModel", - "doc": "Selection of models of mixing and non-ideal interactions\n", - "members": [ - { - "name": "M_PURE", - "value": 0, - "doc": "No mixing - this is a pure condensed phase\n" - }, - { - "name": "M_IDEAL", - "value": 1, - "doc": "Ideal mixing (also in sublattice solutions or in ion exchange)\n" - }, - { - "name": "M_REGULAR", - "value": 2, - "doc": "Regular (multicomponent) mixing\n" - }, - { - "name": "M_MARGULES2", - "value": 3, - "doc": "Margules (binary) subregular\n" - }, - { - "name": "M_MARGULES3", - "value": 4, - "doc": "Margules (ternary) subregular\n" - }, - { - "name": "M_REDKIST2", - "value": 5, - "doc": "Redlich-Kister (binary) model\n" - }, - { - "name": "M_GUGGENHEIM", - "value": 6, - "doc": "Guggenheim (0 to 3rd order) also Redlich-Kister\n" - }, - { - "name": "M_VANLAAR", - "value": 7, - "doc": "Van Laar mix model (melt, solid solution)\n" - }, - { - "name": "M_BERMAN", - "value": 8, - "doc": "Sublattice mixing after Berman\n" - }, - { - "name": "M_CEF", - "value": 9, - "doc": "Sublattice mixing after Hillert (Compound Energy Formalism)\n" - }, - { - "name": "M_WILSON", - "value": 10, - "doc": "Wilson model of mixing in liquids\n" - }, - { - "name": "M_VANDERVAALS", - "value": 11, - "doc": "Van der Vaals model of mixing\n" - }, - { - "name": "M_UNIQUAC", - "value": 12, - "doc": "UNIQUAC non-electrolyte mixing in liquids\n" - }, - { - "name": "M_NRTL", - "value": 13, - "doc": "NRTL non-electrolyte mixing in liquids\n" - }, - { - "name": "M_DONNAN", - "value": 14, - "doc": "Donnan volume polyelectrolyte model\n" - }, - { - "name": "M_NEM", - "value": 15, - "doc": "NEM - non-electrostatic SCM (competitive Langmuir)\n" - }, - { - "name": "M_CCM", - "value": 16, - "doc": "CCM - constant-capacitance SCM\n" - }, - { - "name": "M_DLM", - "value": 17, - "doc": "DLM - Diffuse double layer SCM\n" - }, - { - "name": "M_BSM", - "value": 18, - "doc": "BSM - Basic Stern model SCM\n" - }, - { - "name": "M_TLM", - "value": 19, - "doc": "TLM - Triple layer model SCM\n" - }, - { - "name": "M_CD3LM", - "value": 20, - "doc": "CD3LM - CD-MUSIC 3-layer SCM\n" - }, - { - "name": "M_BET", - "value": 21, - "doc": "BET - Brunauer-Emmet-Teller adsorption isotherm model\n" - }, - { - "name": "M_CGFLUID", - "value": 22, - "doc": "Churakov-Gottschalk\n" - }, - { - "name": "M_PRFLUID", - "value": 23, - "doc": "Peng-Robinson-Stryjek-Vera\n" - }, - { - "name": "M_PCSFLUID", - "value": 24, - "doc": "PCSAFT\n" - }, - { - "name": "M_STPFLUID", - "value": 25, - "doc": "Sterner-Pitzer\n" - }, - { - "name": "M_PR78FLUID", - "value": 26, - "doc": "Peng-Robinson 1978\n" - }, - { - "name": "M_CORKFLUID", - "value": 27, - "doc": "Compensated Redlich-Kwong\n" - }, - { - "name": "M_REFLUID", - "value": 28, - "doc": "Reference EOS fluid model (TBD)\n" - }, - { - "name": "M_SRFLUID", - "value": 29, - "doc": "Soave-Redlich-Kwong\n" - }, - { - "name": "M_AQSIT", - "value": 30, - "doc": "Aqueous electrolyte - SIT model\n" - }, - { - "name": "M_AQPITZER", - "value": 31, - "doc": "Aqueous electrolyte - Pitzer model\n" - }, - { - "name": "M_AQPITZERHMW", - "value": 32, - "doc": "Aqueous electrolyte - Pitzer HMW model\n" - }, - { - "name": "M_AQMSE", - "value": 33, - "doc": "Mixed-solvent electrolyte model (TBD)\n" - }, - { - "name": "M_AQEXUQ", - "value": 34, - "doc": "Extended UNIQUAC (Thomsen)\n" - }, - { - "name": "M_AQREXUQ", - "value": 35, - "doc": "Revised extended UNIQUAC (Hingerl et al.)\n" - }, - { - "name": "M_AQDAVIES", - "value": 36, - "doc": "Davies (0.3) model, truncated after I = 0.4 m\n" - }, - { - "name": "M_AQDH1", - "value": 37, - "doc": "Debye-Hueckel limiting law\n" - }, - { - "name": "M_AQDH2", - "value": 38, - "doc": "Debye-Hueckel 2-term\n" - }, - { - "name": "M_AQDH3", - "value": 39, - "doc": "Debye-Hueckel 3-term\n" - }, - { - "name": "M_AQDHH", - "value": 40, - "doc": "Debye-Hueckel 3-term (HKF)\n" - }, - { - "name": "M_AQDHS", - "value": 41, - "doc": "Debye-Hueckel 3-term (Shvarov)\n" - }, - { - "name": "M_OTHER", - "value": 101, - "doc": "Other type of specific-interaction model of mixing\n" - } - ] - }, - { - "name": "InteractionType", - "doc": "Interaction (parameter) type for some specific interaction models\n", - "members": [ - { - "name": "TYPICAL", - "value": 0, - "doc": "Typical format of interaction parameter for the respective model\n" - }, - { - "name": "PITZ_BETA", - "value": 1, - "doc": "Pitzer type beta parameter more will be added here\n" - }, - { - "name": "PITZ_THETA", - "value": 2, - "doc": " " - }, - { - "name": "PITZ_LAMBDA", - "value": 3, - "doc": " " - }, - { - "name": "PITZ_PSI", - "value": 4, - "doc": " " - }, - { - "name": "SIT", - "value": 5, - "doc": " " - } - ] - }, - { - "name": "ipMethod", - "doc": "Code of method of pressure, temperature, and ionic strength correction of the interaction parameters\n", - "members": [ - { - "name": "IP_CONSTANT", - "value": 100, - "doc": "Constant on P\n" - }, - { - "name": "IP_LINEAR", - "value": 101, - "doc": "Linear on P\n" - }, - { - "name": "IP_CUBIC", - "value": 102, - "doc": "Cubic on P\n" - }, - { - "name": "IP_OTHER", - "value": 199, - "doc": "Other on P\n" - }, - { - "name": "IT_CONSTANT", - "value": 200, - "doc": "Constant on T\n" - }, - { - "name": "IT_LINEAR", - "value": 201, - "doc": "Linear on T\n" - }, - { - "name": "IT_CUBIC", - "value": 202, - "doc": "Cubic on T\n" - }, - { - "name": "IT_POLYNOM", - "value": 204, - "doc": "Polynomial with ln on P\n" - }, - { - "name": "IT_PITZER", - "value": 205, - "doc": "f(T)=A+B*(1/T-1/298.15)+C*ln(T/298.15)+D*(T-298.15)+E*(T^2-298.15^2)\n" - }, - { - "name": "IT_OTHER", - "value": 299, - "doc": "Other on T\n" - }, - { - "name": "IS_CONSTANT", - "value": 300, - "doc": "Constant on IS\n" - }, - { - "name": "IS_LINEAR", - "value": 301, - "doc": "Linear on IS\n" - }, - { - "name": "IS_OTHER", - "value": 399, - "doc": "Other on IS\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "InteractionMethodData", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "method", - "class": "ipMethod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 2, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out" - }, - { - "key": 3, - "name": "intparcoeff", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Interaction parameter coefficients - interpreted by model and method codes below\n", - "required": "req_out" - }, - { - "key": 4, - "name": "comment", - "typeId": "string", - "doc": "Comment: e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 5, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Interaction", - "doc": "Description of interaction between substances or moieties\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this interaction\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the interaction (for superimposed IC or LMA reaction sets)\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Name of the interaction (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "mixmod", - "class": "MixModel", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of model of mixing - validate with class MixModel\n", - "required": "req_out", - "default": { - "1": "M_IDEAL" - } - }, - { - "key": 6, - "name": "intpart", - "class": "InteractionType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of interaction parameter type - validate with class InteractionType\n", - "required": "req_out", - "default": { - "0": "TYPICAL" - } - }, - { - "key": 7, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 8, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar !0^5 Pa, sometimes 1.013 bar = 1 atm\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 11, - "name": "intpar", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Interaction parameter coefficients - interpreted by model and method codes below\n", - "required": "req_out" - }, - { - "key": 14, - "name": "TPIMethods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "InteractionMethodData" - } - }, - "doc": "List of Methods temperature T, pressure P, and ionic strength I correction of the interaction parameters\n", - "required": "req_out" - }, - { - "key": 22, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out" - }, - { - "key": 18, - "name": "comment", - "typeId": "string", - "doc": "Comment: e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 19, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 20, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "Interactions", - "doc": "Definition of an array of interactions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "interactions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Interaction" - } - }, - "doc": "List of interactions in activity models\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/kineticmodel.schema.json b/python/tests/Resources/data/schemas/kineticmodel.schema.json deleted file mode 100644 index a7f16974..00000000 --- a/python/tests/Resources/data/schemas/kineticmodel.schema.json +++ /dev/null @@ -1,446 +0,0 @@ -{ - "name": "kineticmodel", - "doc": "Apache Thrift IDL definition for the phase service interface\n", - "namespaces": { - "*": "kineticmodel" - }, - "includes": [ -"prop", -"element", -"substance", -"kineticrate" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "KineticModel", - "doc": "Description of (thermodynamic) phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB - do we need it or thermodataset is enough?\n", - "required": "required" - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also phaseinvolves link)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name comment of the phase (e.g. \"aqueous electrolyte Davies model\")\n", - "required": "req_out" - }, - { - "key": 5, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Aggregate state of this phase: enum validated with class AggregateState\n", - "required": "req_out" - }, - { - "key": 7, - "name": "kinratemod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Kinetic rate model - validate using class RateModel in kineticrate\n", - "required": "req_out", - "default": { - "0": "KIN_INSTANT" - } - }, - { - "key": 8, - "name": "associatedProperties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "list of possile asociated indirect properties which are calculated using an expression\n", - "required": "req_out" - }, - { - "key": 9, - "name": "associatedPropertiesExpressions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "expression, lua script for calculating property values (e.g. molar ratio of element in phase, mChainL, Rd); same order as in associatedProperties\n", - "required": "req_out" - }, - { - "key": 10, - "name": "SpecSurfaceArea", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Specific surface area of (carrier) phase\n", - "required": "req_out" - }, - { - "key": 11, - "name": "SpecInterfaceEnergy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "SigmaA surface energy of solid-aqueous interface and other interfaces\n", - "required": "req_out" - }, - { - "key": 13, - "name": "SpecPoreVolume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: Specific pore volume of (carrier) phase, m3\/g (default: 0)\n", - "required": "req_out" - }, - { - "key": 14, - "name": "SurfaceAreaFraction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: fraction of surface area of the sorbent (ref. in lPh) occupied by this surface tile (def. 1)\n", - "required": "req_out" - }, - { - "key": 15, - "name": "PoreVolumeFraction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: fraction of phase pore volume occupied by this Donnan electrolyte (default 1)\n", - "required": "req_out" - }, - { - "key": 17, - "name": "PermSurfChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent surface charge density (eq\/m2), default: 0\n", - "required": "req_out" - }, - { - "key": 18, - "name": "PermVolumeChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent Donnan volume charge density (eq\/m3), default: 0\n", - "required": "req_out" - }, - { - "key": 19, - "name": "IonExchangeCapacity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: ion exchange capacity (eg\/g), default: 0\n", - "required": "req_out" - }, - { - "key": 21, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "Set of elements (IComps) represented in all components in kinmod\n", - "required": "req_out" - }, - { - "key": 23, - "name": "components", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "doc": "Set of substances (components, end members) in kinmod\n", - "required": "req_out" - }, - { - "key": 25, - "name": "kineticrates", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "kineticrate.KineticRate" - } - }, - "doc": "Full Set of kinetic rate laws covered by this kinetic model\n", - "required": "req_out" - }, - { - "key": 27, - "name": "KinRateComponentProps", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "optional array: properties of phase components used in the model of mixing\n", - "required": "req_out" - }, - { - "key": 31, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 32, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 33, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 34, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - } - ] - }, - { - "name": "kmpcdata", - "doc": "Data extracted from a substance connected to the phase via components edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "units", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "formula", - "typeId": "string", - "required": "optional" - }, - { - "key": 6, - "name": "subsx", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "kmpsmdata", - "doc": "Data extracted from a substance\/moiety connected to the phase via sitemoieties edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "siteid", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "moix", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "kmkrdata", - "doc": "Data extracted from a kineticrate connected to kinmodel via kinmodips edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "krtype", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "interid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "order", - "typeId": "i32", - "required": "optional" - }, - { - "key": 6, - "name": "Nkrc", - "typeId": "i32", - "required": "optional" - }, - { - "key": 8, - "name": "krindx", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "required": "optional" - }, - { - "key": 9, - "name": "krpc", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/kineticrate.schema.json b/python/tests/Resources/data/schemas/kineticrate.schema.json deleted file mode 100644 index af828d44..00000000 --- a/python/tests/Resources/data/schemas/kineticrate.schema.json +++ /dev/null @@ -1,491 +0,0 @@ -{ - "name": "kineticrate", - "doc": "Apache Thrift IDL definition for the kineticrate service interface\n", - "namespaces": { - "*": "kineticrate" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - { - "name": "KineticModel", - "doc": "Selection of kinetic models\n", - "members": [ - { - "name": "KIN_INSTANT", - "value": 0, - "doc": "No kinetics - instant reactions, equilibrium\n" - }, - { - "name": "KIN_TST", - "value": 1, - "doc": "Generic TST dissolution\/precipitation model following (Shott ea 2012)\n" - }, - { - "name": "KIN_PARALLEL", - "value": 2, - "doc": "Parallel dissolution (precipitation) reactions after Palandri 2004\n" - }, - { - "name": "KIN_STEPS", - "value": 3, - "doc": "Kinetics of growth (dissolution) derived from step propagation\n" - }, - { - "name": "KIN_RDIST", - "value": 4, - "doc": "Rate distribution dissolution kinetics (Fischer, Luettge)\n" - }, - { - "name": "KIN_CNT", - "value": 5, - "doc": "Classical nucleation theory model: nucleation kinetics\n" - }, - { - "name": "KIN_CNTS", - "value": 6, - "doc": "Simplified CNT kinetics (Hellevang)\n" - }, - { - "name": "KIN_OTHER", - "value": 101, - "doc": "Other kinetic models\n" - } - ] - }, - { - "name": "KineticType", - "doc": "Kinetic type (for reactions)\n", - "members": [ - { - "name": "KT_NOT_KNOWN", - "value": 0, - "doc": "Not known whether hetero- or homoheneous\n" - }, - { - "name": "KT_HETE_MIN_AQ", - "value": 1, - "doc": "Heterogeneous reaction kinetics mineral-water\n" - }, - { - "name": "KT_HETE_MIN_MELT", - "value": 2, - "doc": "Heterogeneous reaction kinetics mineral-melt\n" - }, - { - "name": "KT_HETE_MIN_GAS", - "value": 3, - "doc": "Heterogeneous reaction kinetics mineral-gas\n" - }, - { - "name": "KT_HETE_MELT_GAS", - "value": 4, - "doc": "Heterogeneous reaction kinetics melt-gas\n" - }, - { - "name": "KT_HETE_AQ_GAS", - "value": 5, - "doc": "Heterogeneous reaction kinetics water-gas\n" - }, - { - "name": "KT_HETE_AQ_MELT", - "value": 6, - "doc": "Heterogeneous reaction kinetics water-melt\n" - }, - { - "name": "KT_HETE_SURF_AQ", - "value": 7, - "doc": "Heterogeneous reaction kinetics surface-water\n" - }, - { - "name": "KT_HETE_SURF_GAS", - "value": 8, - "doc": "Heterogeneous reaction kinetics surface-gas\n" - }, - { - "name": "KT_HOMO_AQ", - "value": 9, - "doc": "Homogeneous in aqueous solution\n" - }, - { - "name": "KT_HOMO_GAS", - "value": 10, - "doc": "Homogeneous in gas phase or plasma\n" - }, - { - "name": "KT_HOMO_MELT", - "value": 11, - "doc": "Homogeneous in non-electrolyte liquid (melt)\n" - }, - { - "name": "KT_HOMO_MIN", - "value": 12, - "doc": "Homogeneous in solid (transformation)\n" - }, - { - "name": "KT_OTHER", - "value": 101, - "doc": "Other\n" - } - ] - }, - { - "name": "KineticMethodT", - "doc": "Code of method of temperature correction of kinetic rate constant\n", - "members": [ - { - "name": "KMT_CONSTANT_T", - "value": 0, - "doc": "Constant on T\n" - }, - { - "name": "KMT_ARRHENIUS_ABS", - "value": 1, - "doc": "Arrhenius equation evaluated at absolute temperature\n" - }, - { - "name": "KMT_ARRHENIUS_DIF", - "value": 2, - "doc": "Arrhenius equation evaluated at temperature relative to Tref\n" - }, - { - "name": "KMT_OTHER", - "value": 101, - "doc": "Other methods of rate constant correction on T\n" - } - ] - }, - { - "name": "KineticMethodA", - "doc": "Code of selection of the affinity term type\n", - "members": [ - { - "name": "KMA_NONE", - "value": 0, - "doc": "No term for affinity\n" - }, - { - "name": "KMA_TST_CLASSIC", - "value": 1, - "doc": "Classic TST affinity term\n" - }, - { - "name": "KMA_TST_REVERSE", - "value": 2, - "doc": "Classic TST affinity term, reversed\n" - }, - { - "name": "KMA_SCHOTT", - "value": 3, - "doc": "Affinity term from Schott et al. (2012), Fig. 1e\n" - }, - { - "name": "KMA_HELLMANN", - "value": 4, - "doc": "Affinity term from Hellmann & Tisserand (2006), eq 9\n" - }, - { - "name": "KMA_TENG_A", - "value": 5, - "doc": "Affinity term from Teng et al. (2000), eq.13\n" - }, - { - "name": "KMA_TENG_B", - "value": 6, - "doc": "Affinity term from Teng et al. (2000), Fig.6\n" - }, - { - "name": "KMA_FRITZ", - "value": 7, - "doc": "Nucleation affinity term from Fritz et al. (2009), eq 6\n" - }, - { - "name": "KMA_OTHER", - "value": 101 - } - ] - }, - { - "name": "KineticMethodSSA", - "doc": "Code of selection of the method of (specific) surface area correction\n", - "members": [ - { - "name": "SSA_CONSTANT", - "value": 0, - "doc": "Constant specific surface area\n" - }, - { - "name": "SSA_CUBICROOT", - "value": 1, - "doc": "Cubic root SSA correction\n" - }, - { - "name": "SSA_SPHERICITY_SI", - "value": 2, - "doc": "Sphericity factor SSA correction upon saturation index\n" - }, - { - "name": "SSA_OTHER", - "value": 101 - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "KineticRate", - "doc": "Description of kinetic rate law (partial mechanism)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this kinetic rate law\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcekdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source KDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the kinetic rate (for superimposed rates)\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Name of the kinetic rate (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "kinmod", - "class": "KineticModel", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of kinetic rate model; validate with class KineticModel\n", - "required": "req_out", - "default": { - "1": "KIN_TST" - } - }, - { - "key": 6, - "name": "kintype", - "class": "KineticType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of kinetics type - validate with class KineticType\n", - "required": "req_out", - "default": { - "1": "KT_HETE_MIN_AQ" - } - }, - { - "key": 7, - "name": "methodT", - "class": "KineticMethodT", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method of temperature correction of rate constant\n", - "required": "req_out", - "default": { - "0": "KMT_CONSTANT_T" - } - }, - { - "key": 8, - "name": "methodA", - "class": "KineticMethodA", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method of calculation of the affinity term\n", - "required": "req_out", - "default": { - "0": "KMA_NONE" - } - }, - { - "key": 9, - "name": "methodS", - "class": "KineticMethodSSA", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method of the specific surface area correction\n", - "required": "req_out", - "default": { - "0": "SSA_CONSTANT" - } - }, - { - "key": 11, - "name": "rate_param_temp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "4 kinetic rate law parameter coefficients for the arrrhenius part cf. KineticMethodT\n", - "required": "req_out" - }, - { - "key": 12, - "name": "rate_param_activ", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "5 kinetic rate law parameter coefficients for the activity term\n", - "required": "req_out" - }, - { - "key": 13, - "name": "rate_param_affin", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "5 kinetic rate law parameter coefficients for the affinity term cf KineticMethodA\n", - "required": "req_out" - }, - { - "key": 14, - "name": "rate_param_ssa", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "4 kinetic rate law parameter coefficients for specific surface area correction cf KineticMethodS\n", - "required": "req_out" - }, - { - "key": 16, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 17, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar !0^5 Pa, sometimes 1.013 bar = 1 atm\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 10, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out" - }, - { - "key": 20, - "name": "comment", - "typeId": "string", - "doc": "Comment: e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 21, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 22, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "KineticRates", - "doc": "Definition of an array of kinetic rates\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "kineticrates", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "KineticRate" - } - }, - "doc": "List of chemical kinetic ratess\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/mixingmodel.schema.json b/python/tests/Resources/data/schemas/mixingmodel.schema.json deleted file mode 100644 index 763186c5..00000000 --- a/python/tests/Resources/data/schemas/mixingmodel.schema.json +++ /dev/null @@ -1,421 +0,0 @@ -{ - "name": "mixingmodel", - "doc": "Apache Thrift IDL definition for the phase service interface\n", - "namespaces": { - "*": "mixingmodel" - }, - "includes": [ -"prop", -"element", -"substance", -"interaction" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "MixingModel", - "doc": "Description of (thermodynamic activity) model of mixing\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB - do we need it or thermodataset is enough?\n", - "required": "required" - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also phaseinvolves link)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name comment of the phase (e.g. \"aqueous electrolyte Davies model\")\n", - "required": "req_out" - }, - { - "key": 5, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Aggregate state for this mixing model: enum validated with class AggregateState\n", - "required": "req_out" - }, - { - "key": 6, - "name": "mixmod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of mixing model - validate using class MixModel in interaction\n", - "required": "req_out", - "default": { - "0": "M_PURE" - } - }, - { - "key": 8, - "name": "associatedProperties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "list of possile asociated indirect properties which are calculated using an expression\n", - "required": "req_out" - }, - { - "key": 9, - "name": "associatedPropertiesExpressions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "expression, lua script for calculating property values (same order as in associatedProperties)\n", - "required": "req_out" - }, - { - "key": 11, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "Full Set of elements (IComps) covered by this mixing model\n", - "required": "req_out" - }, - { - "key": 12, - "name": "components", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "doc": "Full Set of substances (components, end members, moieties) covered by this mixing model\n", - "required": "req_out" - }, - { - "key": 13, - "name": "interactions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "interaction.Interaction" - } - }, - "doc": "Full Set of interactions (between components, end members, moieties) covered by this mixing model\n", - "required": "req_out" - }, - { - "key": 15, - "name": "Nsites", - "typeId": "i32", - "doc": "Number of sublattice sites: 1 to 5; 0 for aq, gas\n", - "required": "req_out", - "default": 1 - }, - { - "key": 16, - "name": "sitemults", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Multiplicity numbers of sublattice sites\n", - "required": "req_out" - }, - { - "key": 17, - "name": "moieties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "list of symbols of site moieties involved\n", - "required": "req_out" - }, - { - "key": 19, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 21, - "name": "MixModComponentProps", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "optional array: properties of phase components used in the model of mixing\n", - "required": "req_out" - }, - { - "key": 22, - "name": "SizeParams", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Size parameters of components\n", - "required": "optional" - }, - { - "key": 23, - "name": "DarkenParams", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Darken parameters of components\n", - "required": "optional" - }, - { - "key": 24, - "name": "OrderingParams", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Ordering parameters of the phase or components\n", - "required": "optional" - }, - { - "key": 31, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 32, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 33, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - } - ] - }, - { - "name": "mmpcdata", - "doc": "Data extracted from a substance connected to the mixing model via components edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "units", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "formula", - "typeId": "string", - "required": "optional" - }, - { - "key": 6, - "name": "subsx", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "mmpsmdata", - "doc": "Data extracted from a substance\/moiety connected to mixmod via sitemoieties edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "siteid", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "moix", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "mmipdata", - "doc": "Data extracted from an interaction connected to the mixmodel via mixmodips edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "iptype", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "interid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "order", - "typeId": "i32", - "required": "optional" - }, - { - "key": 6, - "name": "Nipc", - "typeId": "i32", - "required": "optional" - }, - { - "key": 8, - "name": "mindx", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "required": "optional" - }, - { - "key": 9, - "name": "ipc", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/newdb/araimpex.schema.json b/python/tests/Resources/data/schemas/newdb/araimpex.schema.json deleted file mode 100644 index 366baaef..00000000 --- a/python/tests/Resources/data/schemas/newdb/araimpex.schema.json +++ /dev/null @@ -1,947 +0,0 @@ -{ - "name": "araimpex", - "doc": "Apache Thrift IDL definition for text import-export interfaces\n", - "namespaces": { - "*": "impex" - }, - "includes": [ - ], - "enums": [ - { - "name": "DirectionType", - "doc": "Classes of direction types\n", - "members": [ - { - "name": "IMPORT", - "value": 0, - "doc": "import\n" - }, - { - "name": "EXPORT", - "value": 1, - "doc": "export\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "FormatValue", - "doc": "Definition of the data value format in imported\/exported file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "Format scanf\/printf (to string first): \"%s\" | \"in\" | \"out\" | \"endl\" | \"txel\" | \"txkw\"; \"in\" | \"out\" | \"endl\" for stream input\n", - "required": "req_out" - }, - { - "key": 2, - "name": "factor", - "typeId": "double", - "doc": "Factor != 0, default 1; Each num.value is multiplied (import) or divided (export) by factor\n", - "required": "optional" - }, - { - "key": 3, - "name": "increment", - "typeId": "double", - "doc": "Increment, default 0; added to each numerical value (import) or subtracted from (export)\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyword", - "doc": "Format to read\/print keywords in key-value pair file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "scanf\/printf format for keyword\n", - "required": "req_out" - }, - { - "key": 2, - "name": "delim_begin", - "typeId": "string", - "doc": "delimiter for keyword begin e.g. \"\\\"\" | \"<\" | \"\"\n", - "required": "optional" - }, - { - "key": 3, - "name": "delim_end", - "typeId": "string", - "doc": "delimiter for keyword end e.g. \"\\\"\" | \">\" | \"\"\n", - "required": "optional" - } - ] - }, - { - "name": "DataType", - "doc": "Type of object from the imported or exported file (for use in keyword lookup list or map)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "datatype", - "typeId": "string", - "doc": "Basis type \"string\" | \"float\" | \"double\" | \"i16\" | \"i32\" | \"bool\" | ...\n", - "required": "req_out" - }, - { - "key": 2, - "name": "organization", - "typeId": "string", - "doc": "Organization: \"\" | \"list\" | \"set\" | \"map\" | \"group\" | \"embedded\" | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "DataObject", - "doc": "Thrift key of data object \"8\" or \"3.8\" or \"2.3.8\" or \"\" to ignore (import); any string not starting from a digit as comment (export)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "field", - "typeId": "string", - "doc": "Either Thrift key or name of the data field in recursive form (s e.g. \"4.3.1\" or name1.name2 )\n", - "required": "req_out" - }, - { - "key": 2, - "name": "ignore", - "typeId": "bool", - "doc": "Set to true if the corresponding value in file has to be ignored (default: false)\n", - "required": "optional" - }, - { - "key": 3, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in block\n", - "required": "optional" - }, - { - "key": 4, - "name": "convert", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default empty or contains pair(s) read_value : saved_value e.g. \"e\": \"4\" (usually for setting enum values)\n", - "required": "optional" - } - ] - }, - { - "name": "Separators", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "v_sep", - "typeId": "string", - "doc": "Value separator (for arrays) \" \" | \",\" | \"\\t\" | \"integer\" (=fixed field width)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "l_sep", - "typeId": "string", - "doc": "Line separator \"\\n\" ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "r_sep", - "typeId": "string", - "doc": "Row separator (table), \"\\n\" ...\n", - "required": "optional" - }, - { - "key": 4, - "name": "c_head", - "typeId": "string", - "doc": "Head comment separator e.g. \"#\" or '%'\n", - "required": "optional" - }, - { - "key": 5, - "name": "c_end", - "typeId": "string", - "doc": "End comment separator e.g. \"\\n\"\n", - "required": "optional" - }, - { - "key": 6, - "name": "eod", - "typeId": "string", - "doc": "string indicating end of data (as list of blocks) in file or \"\" as default ']' (end of file)\n", - "required": "optional" - }, - { - "key": 7, - "name": "encoding", - "typeId": "string", - "doc": "encoding (\"\" for standard system encoding)\n", - "required": "optional" - }, - { - "key": 8, - "name": "str_delim", - "typeId": "string", - "doc": "Delimiter for strings - default \"\\\"\"\n", - "required": "optional" - }, - { - "key": 9, - "name": "bod", - "typeId": "string", - "doc": "string indicating begin of data (as list of blocks) in file or \"\" as default '['\n", - "required": "optional" - } - ] - }, - { - "name": "FormatBlock", - "doc": "Text block format in file corresponding to one database document (record)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "defaults", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default Key, Value pairs to DOM (import) or to output (export)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "pairs", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataType" - } - }, - "doc": "Lookup map of keyword-value pair format\n", - "required": "req_out" - }, - { - "key": 3, - "name": "matches", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataObject" - } - }, - "doc": ">=1 keywd, DataObject pairs connecting the block of data in file with DOM.\n", - "required": "required" - }, - { - "key": 4, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in full DOM\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTextFile", - "doc": "Definition of text data file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format definition for one or more blocks for data records - default 1 block\n", - "required": "required" - }, - { - "key": 2, - "name": "lines", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Will be format lines list\n", - "required": "required" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "separs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 6, - "name": "file_name", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data block in file >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nlines", - "typeId": "i32", - "doc": "number of text lines in file (>=1), 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nchars", - "typeId": "i32", - "doc": "total number of characters in file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatKeyValue", - "doc": "Definition of key-value import\/export format\nWe use Regular Expression in case of import and Print Format in case of export.\nUse names \"head0\", ..., \"headN\", \"end0\", ..., \"endN\" to import\/export data from\/to head and end part\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "head_regexp", - "typeId": "string", - "doc": "Head of Block: \"\\\\s*([^\\\\s]+)\\\\s*;\\\\s*(([\\\\w\\\\t \\\\+\\\\-\\\\(\\\\):\\\\.]+)\\\\s*=\\\\s*([^;]+))\" (import)\nor \"\\n%head0\\n\\t%head1\\n\" (export)\n", - "required": "required" - }, - { - "key": 2, - "name": "end_regexp", - "typeId": "string", - "doc": "End of Block: \"([^\\n]+)\" (import) or \"%end0\\n\" (export)\n", - "required": "required" - }, - { - "key": 3, - "name": "key_regexp", - "typeId": "string", - "doc": "Keyword: \"\\\\s*;\\\\s*\\\\-{0,1}([a-zA-Z]\\\\w*)\\\\s*\" (import) or \"\\t-%key\\t\" (export)\n", - "required": "required" - }, - { - "key": 4, - "name": "value_regexp", - "typeId": "string", - "doc": "Data Value(s): \"\\\\s*([^#\\\\n;]*)\" (import) or \"%value\" (export)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "value_next", - "typeId": "string", - "doc": "Key-Value pair end delimiter (used if empty value_regexp or export mode )\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 6, - "name": "value_token_regexp", - "typeId": "string", - "doc": "Regular Expression to iterate over matches (used to convert value to string list or if export mode )\n", - "required": "optional", - "default": " " - }, - { - "key": 7, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 8, - "name": "Ndata", - "typeId": "i32", - "doc": "number of data items per block (0 if not set)\n", - "required": "optional" - }, - { - "key": 9, - "name": "strvalue_exp", - "typeId": "string", - "doc": "Data String Value(s): only for export \"\\'%value\\'\"\n", - "required": "req_out" - }, - { - "key": 10, - "name": "key_order", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Keyword order list: only for export\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyValueFile", - "doc": "Definition of text file with key-value pair data\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValue" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatTable", - "doc": "Definition of of the table input format\nif defined colsizes, split by sizes\nif defined value_regexp, split used regexpr\notherwise split by columns delimiter\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nhcols", - "typeId": "i32", - "doc": "Number of header columns\n", - "required": "req_out" - }, - { - "key": 2, - "name": "Nhrows", - "typeId": "i32", - "doc": "Number of header rows (start porting from row )\n", - "required": "req_out" - }, - { - "key": 3, - "name": "headers", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Names of header columns\n", - "required": "req_out" - }, - { - "key": 4, - "name": "rowend", - "typeId": "string", - "doc": "Row delimiter\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 5, - "name": "colends", - "typeId": "string", - "doc": "Columns delimiters\n", - "required": "req_out", - "default": "\t " - }, - { - "key": 6, - "name": "usequotes", - "typeId": "bool", - "doc": "Quoted field as text\n", - "required": "req_out", - "default": 1 - }, - { - "key": 7, - "name": "usemore", - "typeId": "bool", - "doc": "Can be more than one delimiter between columns\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 9, - "name": "colsizes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Fixed size of columns for importing ( apply to all if one item )\n", - "required": "optional" - }, - { - "key": 10, - "name": "value_regexp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Regular Expression for column value(s) ( apply to all if one item )\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTableFile", - "doc": "Definition of table text file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTable" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatStructDataFile", - "doc": "Definition of foreign structured data JSON\/YAML\/XML text file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign file \"JSON\" | \"YAML\" | \"XML\" | ...\n", - "required": "required", - "default": "JSON" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "comment", - "typeId": "string", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "optional" - }, - { - "key": 5, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 6, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatImportExportFile", - "doc": "Generalized import-export data file format\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "ff_text", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTextFile" - }, - "doc": "Definition of text data file format\n", - "required": "optional" - }, - { - "key": 2, - "name": "ff_table", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTableFile" - }, - "doc": "Definition of data table file format\n", - "required": "optional" - }, - { - "key": 3, - "name": "ff_keyvalue", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValueFile" - }, - "doc": "Definition of file format with key-value pair data\n", - "required": "optional" - }, - { - "key": 4, - "name": "ff_stdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatStructDataFile" - }, - "doc": "Definition of foreign structured data JSON\/YAML\/XML file format\n", - "required": "optional" - } - ] - }, - { - "name": "ImpexFormat", - "doc": "description of import\/export format record\n", - "isException": false, - "to_select": [ "4", "5", "6", "7" ], - "to_key": [ "4" ], - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Handle (id) of this record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "short description\/keywd (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "impexschema", - "typeId": "string", - "doc": "impex schema\n", - "required": "required" - }, - { - "key": 6, - "name": "schema", - "typeId": "string", - "doc": "record schema\n", - "required": "req_out" - }, - { - "key": 7, - "name": "comment", - "typeId": "string", - "doc": "description of record\n", - "required": "req_out" - }, - { - "key": 8, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - }, - { - "key": 9, - "name": "impex", - "typeId": "string", - "doc": "format structure\n", - "required": "required" - }, - { - "key": 10, - "name": "format", - "typeId": "string", - "doc": "Id\/description of foreign file format\n", - "required": "optional" - }, - { - "key": 11, - "name": "extension", - "typeId": "string", - "doc": "file extension\n", - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/newdb/graphdb.schema.json b/python/tests/Resources/data/schemas/newdb/graphdb.schema.json deleted file mode 100644 index 7280ca5e..00000000 --- a/python/tests/Resources/data/schemas/newdb/graphdb.schema.json +++ /dev/null @@ -1,3005 +0,0 @@ -{ - "name": "graphdb", - "doc": "Apache Thrift IDL definition for GraphSON and TitanDB graph database interface\n", - "namespaces": { - "*": "graph" - }, - "includes": [ -"prop", -"datasource", -"element", -"substance", -"reaction", -"reactionset", -"thermodataset", -"interaction", -"kineticrate", -"phase", -"composition", -"chemeqsysdef", -"chemeqsysrecipe", -"chemeqspeciation" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "VertexDataSource", - "doc": "Datasource vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.3.0", "4.2" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all datasources\n", - "required": "required", - "default": "datasource" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "datasource.DataSource" - }, - "doc": "properties of datasource as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexElement", - "doc": "Element vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.3" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all elements\n", - "required": "required", - "default": "element" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "element.Element" - }, - "doc": "properties of element as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexSubstance", - "doc": "Substance vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.5", "4.3" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all substances\n", - "required": "required", - "default": "substance" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.Substance" - }, - "doc": "properties of substance as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReaction", - "doc": "Reaction vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.4", "4.3", "4.11.3.0" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactions\n", - "required": "required", - "default": "reaction" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.Reaction" - }, - "doc": "properties of reaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReactionSet", - "doc": "Reactionset vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.3", "4.4", "4.8" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "reactionset" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reactionset.ReactionSet" - }, - "doc": "properties of reactionset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexThermoDataSet", - "doc": "Thermodataset vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "thermodataset" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "thermodataset.ThermoDataSet" - }, - "doc": "properties of thermodataset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexInteraction", - "doc": "Interaction vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all interactions\n", - "required": "required", - "default": "interaction" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "interaction.Interaction" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexKineticRate", - "doc": "KineticRate vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all kinetic rates\n", - "required": "required", - "default": "kineticrate" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "kineticrate.KineticRate" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexPhase", - "doc": "Phase vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all phases\n", - "required": "required", - "default": "phase" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "phase.Phase" - }, - "doc": "properties of phase as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexComposition", - "doc": "Composition entity vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition entities\n", - "required": "required", - "default": "composition" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "composition.Composition" - }, - "doc": "properties of composition as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysDef", - "doc": "Chemical system definition (chemsysdef) vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system definitions\n", - "required": "required", - "default": "chemeqsysdef" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysdef.ChemEqSysDef" - }, - "doc": "properties of chemsystdef as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysRecipe", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqsysrecipe" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysrecipe.ChemEqSysRecipe" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSpeciation", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqspeciation" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqspeciation.ChemEqSpeciation" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "Citing", - "doc": "Edge: citing (properties for citing edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_field", - "typeId": "string", - "doc": "Data field path connected to DS e.g. { \"for_field\": \"properties.entropy.values.0\" }\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCiting", - "doc": "Edge of type \"citing\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing vertex of any type\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming datasource vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"citing\"\n", - "required": "required", - "default": "citing" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Citing" - }, - "doc": "Properties of citing edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Inherits", - "doc": "Edge inherits (properties for inherits edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_property", - "typeId": "string", - "doc": "Fieldpath or short name for property, e.g. \"for_property\" \"sG0\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"equal\" } | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInherits", - "doc": "Edge of type \"inherits\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing vertex from which the property is inherited\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming vertex which inherits the property\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"inherits\"\n", - "required": "required", - "default": "inherits" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Inherits" - }, - "doc": "Properties of inherits edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Sstate", - "doc": "Edge sstate: connecting a substance representing a standard state of an element to the corresponding element\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient of element in substance, e.g. 1 for C; 2 for O2\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSstate", - "doc": "Edge of type \"sstate\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing element vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sstate\"\n", - "required": "required", - "default": "sstate" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Sstate" - }, - "doc": "Properties of sstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Takes", - "doc": "Edge: takes (properties for \"takes\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient: negative for reactants, positive for products { \"SC\": -0.5 }\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rct", - "typeId": "i32", - "doc": "Reaction component type: enum validated with class ReactionComponentType\n", - "class": "ReactionComponentType", - "required": "req_out" - } - ] - }, - { - "name": "EdgeTakes", - "doc": "Edge of type \"takes\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"takes\"\n", - "required": "required", - "default": "takes" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Takes" - }, - "doc": "Properties of takes edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Defines", - "doc": "Edge defines (properties for defines edges) for product substance defined via reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_prop", - "typeId": "string", - "doc": "This string contains one of the keywords for substance properties, e.g. \"for_prop\" \"whole\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"retrieved\" } | ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (color) of this reaction 0 | 1 | 2 | 3 | 4 | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeDefines", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"defines\"\n", - "required": "required", - "default": "defines" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Defines" - }, - "doc": "Properties of defines edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Master", - "doc": "Edge master (properties for master edges) for master species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ms_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMaster", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"master\"\n", - "required": "required", - "default": "master" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Master" - }, - "doc": "Properties of master edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Product", - "doc": "Edge product (properties for product edges) for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ps_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProduct", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"product\"\n", - "required": "required", - "default": "product" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Product" - }, - "doc": "Properties of product edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Prodreac", - "doc": "Edge: Prodreac (properties for \"prodreac\" edges) defining reactions for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_ps", - "typeId": "string", - "doc": "This string contains sybmol of substance - one of the product species\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProdreac", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "1", "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming reaction vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"prodreac\"\n", - "required": "required", - "default": "prodreac" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Prodreac" - }, - "doc": "Properties of prodreac edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Combined", - "doc": "Edge: Combined (properties for \"combined\" edges) defining reactions combined in an isocoulombic reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "coeff", - "typeId": "double", - "doc": "coefficient of the combined reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rc_type", - "typeId": "i32", - "doc": "Type of combined reaction, INVESTIGATED or MODEL\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCombined", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming isocoulombic reaction vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"combined\"\n", - "required": "required", - "default": "combined" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Combined" - }, - "doc": "Properties of combined edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Basis", - "doc": "Edge: Basis (linking to elements or ligands or other basis species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "b_type", - "typeId": "string", - "doc": "Type of basis component\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBasis", - "doc": "Edge of type \"basis\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing element vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"basis\"\n", - "required": "required", - "default": "basis" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Basis" - }, - "doc": "Properties of basis edge\n", - "required": "optional" - } - ] - }, - { - "name": "Pulls", - "doc": "Edge: Pulls (linking to substances or master species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgePulls", - "doc": "Edge of type \"pulls\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing substance vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"pulls\"\n", - "required": "required", - "default": "pulls" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Pulls" - }, - "doc": "Properties of pulls edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Involves", - "doc": "Edge: Involves (linking to Reactionset instance for LMA_TDS)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "optional" - } - ] - }, - { - "name": "EdgeInvolves", - "doc": "Edge of type \"involves\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"involves\"\n", - "required": "required", - "default": "involves" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Involves" - }, - "doc": "Properties of involves edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Interacts", - "doc": "Edge: interacts (properties for \"interacts\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInteracts", - "doc": "Edge of type \"interacts\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing substance vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming interaction vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"interacts\"\n", - "required": "required", - "default": "interacts" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Interacts" - }, - "doc": "Properties of interacts edge\n", - "required": "optional" - } - ] - }, - { - "name": "Specific", - "doc": "Edge: specific (properties for \"specific\" edges connecting interactions with the phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSpecific", - "doc": "Edge of type \"specific\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing interaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming phase vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"specific\"\n", - "required": "required", - "default": "specific" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Specific" - }, - "doc": "Properties of specific edge\n", - "required": "optional" - } - ] - }, - { - "name": "Kinetics", - "doc": "Edge: kinetics (properties for \"kinetics\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Generic order of kinetics for this mechanism in the phase\n", - "required": "optional" - } - ] - }, - { - "name": "EdgeKinetics", - "doc": "Edge of type \"interacts\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing kineticrate vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming phase vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"kinetics\"\n", - "required": "required", - "default": "kinetics" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Kinetics" - }, - "doc": "Properties of kinetics edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Kinspecies", - "doc": "Edge: kinetic link to species used in activity terms (properties for \"kinspecies\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Order (power at activity) for this mechanism relative to the species (substance or moiety)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeKinspecies", - "doc": "Edge of type \"kinspecies\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing kineticrate vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"kinspecies\"\n", - "required": "required", - "default": "kinspecies" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Kinspecies" - }, - "doc": "Properties of kinspecies edge\n", - "required": "optional" - } - ] - }, - { - "name": "Component", - "doc": "Edge component (properties for phase end member) for components in phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "pc_type", - "typeId": "i32", - "doc": "Type of phase component - validated by enum class SubstanceClass in prop\n", - "required": "req_out", - "default": 0 - }, - { - "key": 2, - "name": "pc_conscale", - "typeId": "i32", - "doc": "Concentration scale used in this phase model of mixing\n", - "required": "req_out", - "default": 0 - }, - { - "key": 3, - "name": "pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this component in the phase e.g. Kielland ion radius\n", - "required": "optional", - "default": { - "name": "PCP" - } - }, - { - "key": 4, - "name": "pc_uptake", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional parameters for the uptake kinetics model (UUCM)\n", - "required": "req_out", - "default": { - "name": "UUCMP" - } - } - ] - }, - { - "name": "EdgeComponent", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"component\"\n", - "required": "required", - "default": "component" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of component edge\n", - "required": "optional" - } - ] - }, - { - "name": "SiteMoiety", - "doc": "Edge sitemoiety (properties for moiety) for phase with sublattice model of mixing\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "sm_type", - "typeId": "i32", - "doc": "Type of edge - validated by enum class SpeciesTypeRS\n", - "required": "req_out", - "default": 5 - }, - { - "key": 2, - "name": "pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this site moiety\n", - "required": "req_out", - "default": { - "name": "SMP" - } - }, - { - "key": 3, - "name": "pc_conscale", - "typeId": "i32", - "doc": "Concentration scale used in this phase model of mixing for this moiety\n", - "required": "req_out", - "default": 8 - }, - { - "key": 4, - "name": "site_index", - "typeId": "i16", - "doc": "Index of site (sublattice) to which this moiety is assigned\n", - "required": "optional", - "default": 0 - } - ] - }, - { - "name": "EdgeSiteMoiety", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sitemoiety\"\n", - "required": "required", - "default": "sitemoiety" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of sitemoiety edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Adds", - "doc": "Edge: Adds (linking to substance or composition formula)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "q", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "unit", - "typeId": "string", - "doc": "units of measurement for this quantity\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeAdds", - "doc": "Edge of type \"adds\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing Composition or Chemsystem (recipe) vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance or composition vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"adds\"\n", - "required": "required", - "default": "adds" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Adds" - }, - "doc": "Properties of adds edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Collects", - "doc": "Edge: Colllects (linking to phases)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "rank", - "typeId": "i32", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCollects", - "doc": "Edge of type \"collects\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming Phase vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"collects\"\n", - "required": "required", - "default": "collects" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Collects" - }, - "doc": "Properties of collects edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Uses", - "doc": "Edge: Uses (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeUses", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"uses\"\n", - "required": "required", - "default": "uses" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Uses" - }, - "doc": "Properties of uses edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Belongs", - "doc": "Edge: Belongs (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBelongs", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"belongs\"\n", - "required": "required", - "default": "belongs" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Belongs" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Yields", - "doc": "Edge: Yields (linking from recipe to speciation)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Iniguess", - "typeId": "string", - "required": "req_out" - }, - { - "key": 2, - "name": "Time", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeYields", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"yields\"\n", - "required": "required", - "default": "yields" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Yields" - }, - "doc": "Properties of yields edge\n", - "required": "req_out" - } - ] - }, - { - "name": "EqState", - "doc": "Edge: EqState (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "T", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "P", - "typeId": "double", - "required": "req_out" - }, - { - "key": 3, - "name": "V", - "typeId": "double", - "required": "req_out" - }, - { - "key": 4, - "name": "H", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "U", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "S", - "typeId": "double", - "required": "req_out" - } - ] - }, - { - "name": "EdgeEqState", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"EqState\"\n", - "required": "required", - "default": "eqstate" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EqState" - }, - "doc": "Properties of eqstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "MadeOf", - "doc": "Edge: MadeOf (linking recipe to recipe)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMadeOf", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"madeof\"\n", - "required": "required", - "default": "madeof" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "MadeOf" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Vertex", - "doc": "Generalized vertex\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "v_datasource", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexDataSource" - }, - "required": "optional" - }, - { - "key": 2, - "name": "v_element", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexElement" - }, - "required": "optional" - }, - { - "key": 3, - "name": "v_substance", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexSubstance" - }, - "required": "optional" - }, - { - "key": 4, - "name": "v_reaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReaction" - }, - "required": "optional" - }, - { - "key": 5, - "name": "v_reactionset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReactionSet" - }, - "required": "optional" - }, - { - "key": 6, - "name": "v_thermodataset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexThermoDataSet" - }, - "required": "optional" - }, - { - "key": 7, - "name": "v_interaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexInteraction" - }, - "required": "optional" - }, - { - "key": 8, - "name": "v_kineticrate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexKineticRate" - }, - "required": "optional" - }, - { - "key": 9, - "name": "v_phase", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexPhase" - }, - "required": "optional" - }, - { - "key": 10, - "name": "v_composition", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexComposition" - }, - "required": "optional" - }, - { - "key": 11, - "name": "v_chemeqsysdef", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysDef" - }, - "required": "optional" - }, - { - "key": 12, - "name": "v_chemeqsysrecipe", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysRecipe" - }, - "required": "optional" - }, - { - "key": 13, - "name": "v_chemeqspeciation", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSpeciation" - }, - "required": "optional" - } - ] - }, - { - "name": "Edge", - "doc": "Generalized edge\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "e_citing", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCiting" - }, - "required": "optional" - }, - { - "key": 2, - "name": "e_inherits", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInherits" - }, - "required": "optional" - }, - { - "key": 3, - "name": "e_sstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSstate" - }, - "required": "optional" - }, - { - "key": 4, - "name": "e_takes", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeTakes" - }, - "required": "optional" - }, - { - "key": 5, - "name": "e_defines", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeDefines" - }, - "required": "optional" - }, - { - "key": 6, - "name": "e_master", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMaster" - }, - "required": "optional" - }, - { - "key": 7, - "name": "e_product", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProduct" - }, - "required": "optional" - }, - { - "key": 8, - "name": "e_prodreac", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProdreac" - }, - "required": "optional" - }, - { - "key": 9, - "name": "e_combined", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCombined" - }, - "required": "optional" - }, - { - "key": 10, - "name": "e_basis", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBasis" - }, - "required": "optional" - }, - { - "key": 11, - "name": "e_pulls", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgePulls" - }, - "required": "optional" - }, - { - "key": 12, - "name": "e_involves", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInvolves" - }, - "required": "optional" - }, - { - "key": 13, - "name": "e_specific", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSpecific" - }, - "required": "optional" - }, - { - "key": 14, - "name": "e_interacts", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInteracts" - }, - "required": "optional" - }, - { - "key": 15, - "name": "e_kinetics", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeKinetics" - }, - "required": "optional" - }, - { - "key": 16, - "name": "e_kinspecies", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeKinspecies" - }, - "required": "optional" - }, - { - "key": 17, - "name": "e_component", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeComponent" - }, - "required": "optional" - }, - { - "key": 18, - "name": "e_sitemoiety", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSiteMoiety" - }, - "required": "optional" - }, - { - "key": 19, - "name": "e_adds", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeAdds" - }, - "required": "optional" - }, - { - "key": 20, - "name": "e_collects", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCollects" - }, - "required": "optional" - }, - { - "key": 21, - "name": "e_uses", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeUses" - }, - "required": "optional" - }, - { - "key": 22, - "name": "e_belongs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBelongs" - }, - "required": "optional" - }, - { - "key": 23, - "name": "e_yields", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeYields" - }, - "required": "optional" - }, - { - "key": 24, - "name": "e_eqstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeEqState" - }, - "required": "optional" - }, - { - "key": 25, - "name": "e_madeof", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMadeOf" - }, - "required": "optional" - } - ] - }, - { - "name": "GraphData", - "doc": "Generalized graph data (file)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "doc": "Mode of rendering NORMAL [ | EXTENDED | COMPACT ]\n", - "required": "req_out", - "default": "NORMAL" - }, - { - "key": 2, - "name": "vertices", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Vertex" - } - }, - "doc": "List of vertices (documents), can be empty (followed by only graph edges)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "edges", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Edge" - } - }, - "doc": "list of edges (graph links), can be empty for a non-graph data (with only documents)\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/phase.schema.json b/python/tests/Resources/data/schemas/phase.schema.json deleted file mode 100644 index 8dd51017..00000000 --- a/python/tests/Resources/data/schemas/phase.schema.json +++ /dev/null @@ -1,534 +0,0 @@ -{ - "name": "phase", - "doc": "Apache Thrift IDL definition for the phase service interface\n", - "namespaces": { - "*": "phase" - }, - "includes": [ -"prop", -"element", -"substance", -"interaction", -"mixingmodel", -"kineticrate", -"kineticmodel" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Phase", - "doc": "Description of (thermodynamic) phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "class": "SourceTDB", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB - do we need it or thermodataset is enough?\n", - "required": "required" - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also phaseinvolves link)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name comment of the phase (e.g. \"aqueous electrolyte Davies model\")\n", - "required": "req_out" - }, - { - "key": 5, - "name": "aggregate_state", - "class": "AggregateState", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Aggregate state of this phase: enum validated with class AggregateState\n", - "required": "req_out" - }, - { - "key": 6, - "name": "mixmod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Model of mixing - validate using class MixModel in interaction\n", - "class": "MixModel", - "required": "req_out", - "default": { - "0": "M_PURE" - } - }, - { - "key": 7, - "name": "kinratemod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Kinetic rate model - validate using class RateModel in kineticrate\n", - "class": "RateModel", - "required": "req_out", - "default": { - "0": "KIN_INSTANT" - } - }, - { - "key": 11, - "name": "associatedProperties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "list of possile asociated indirect properties which are calculated using an expression\n", - "required": "req_out" - }, - { - "key": 13, - "name": "associatedPropertiesExpressions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "expression, lua script for calculating property values (e.g. molar ratio of element in phase, mChainL, Rd); same order as in associatedProperties\n", - "required": "req_out" - }, - { - "key": 15, - "name": "SpecSurfaceArea", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Specific surface area of (carrier) phase\n", - "required": "req_out" - }, - { - "key": 16, - "name": "SpecPoreVolume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: Specific pore volume of (carrier) phase, m3\/g (default: 0)\n", - "required": "req_out" - }, - { - "key": 17, - "name": "PermSurfChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent surface charge density (eq\/m2), default: 0\n", - "required": "req_out" - }, - { - "key": 18, - "name": "PermVolumeChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent Donnan volume charge density (eq\/m3), default: 0\n", - "required": "req_out" - }, - { - "key": 19, - "name": "IonExchangeCapacity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: ion exchange capacity (eg\/g), default: 0\n", - "required": "req_out" - }, - { - "key": 22, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Set of elements (IComps) represented in all components of the phase\n", - "required": "req_out" - }, - { - "key": 24, - "name": "substances", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Set of substances (components, end members) of the phase\n", - "required": "req_out" - }, - { - "key": 25, - "name": "Ncomps", - "typeId": "i32", - "doc": "Number of phase components incl solvents\n", - "required": "req_out", - "default": 1 - }, - { - "key": 27, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 28, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 29, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 30, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - }, - { - "key": 2001, - "name": "temp_import", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Field for storing temporary values needed during import script\n", - "required": "optional" - } - ] - }, - { - "name": "Phases", - "doc": "Definition of an array of phases\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Phase" - } - }, - "doc": "List of chemical thermodynamic phases\n", - "required": "req_out" - } - ] - }, - { - "name": "PhaseInfo", - "doc": "Short description of phase (for using in ChemSysDef etc.)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "aggregate_state", - "typeId": "i32", - "doc": "Aggregate state of this phase: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 3, - "name": "mixmod", - "typeId": "i32", - "doc": "Model of mixing - validate using class MixModel in interaction\n", - "class": "MixModel", - "required": "req_out" - }, - { - "key": 4, - "name": "kinratemod", - "typeId": "i32", - "doc": "Kinetic rate model - validate using class RateModel in kineticrate\n", - "class": "RateModel", - "required": "req_out" - }, - { - "key": 5, - "name": "Ncomps", - "typeId": "i32", - "doc": "Number of phase components incl solvents\n", - "required": "req_out" - } - ] - }, - { - "name": "pcdata", - "doc": "Data extracted from a substance connected to the phase via components edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "units", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "formula", - "typeId": "string", - "required": "optional" - }, - { - "key": 6, - "name": "subsx", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "psmdata", - "doc": "Data extracted from a substance\/moiety connected to the phase via sitemoieties edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "siteid", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "moix", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "phasedata", - "doc": "Work structure keeping the data to assemble\/check\/calculate the phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelems", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 2, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 3, - "name": "Ncomps", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 4, - "name": "ctype", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 5, - "name": "comps", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "pcdata" - } - }, - "required": "req_out" - }, - { - "key": 6, - "name": "Nsites", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 7, - "name": "sites", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 8, - "name": "smult", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 9, - "name": "Nsmois", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 10, - "name": "smois", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "psmdata" - } - }, - "required": "req_out" - }, - { - "key": 21, - "name": "computed", - "typeId": "bool", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/prop.schema.json b/python/tests/Resources/data/schemas/prop.schema.json deleted file mode 100644 index 0ba21668..00000000 --- a/python/tests/Resources/data/schemas/prop.schema.json +++ /dev/null @@ -1,1163 +0,0 @@ -{ - "name": "prop", - "doc": "Apache Thrift IDL definition for the properties service interface\n", - "namespaces": { - "*": "prop" - }, - "includes": [ - ], - "enums": [ - { - "name": "ValueStatus", - "doc": "Current status of value(s)\n", - "members": [ - { - "name": "EMPTY", - "value": 0, - "doc": "No value provided\n" - }, - { - "name": "ENTERED", - "value": 1, - "doc": "Value entered\n" - }, - { - "name": "TOCALCULATE", - "value": 2, - "doc": "Value to be calculated\n" - }, - { - "name": "CALCULATED", - "value": 3, - "doc": "Value calculated\n" - }, - { - "name": "IMPORTED", - "value": 4, - "doc": "Value imported from external sources\n" - } - ] - }, - { - "name": "ErrorDistribution", - "doc": "Type of statistical distribution of errors\n", - "members": [ - { - "name": "NORMAL", - "value": 0, - "doc": "Normal error distribution\n" - }, - { - "name": "LOGNORMAL", - "value": 1, - "doc": "Lognormal error distribution\n" - }, - { - "name": "PARETO", - "value": 2, - "doc": "Pareto error distribution\n" - }, - { - "name": "UNIFORM", - "value": 3, - "doc": "Uniform error distribution\n" - }, - { - "name": "OTHER", - "value": 101, - "doc": "Other error distribution\n" - } - ] - }, - { - "name": "MeasurementUnits", - "doc": "Amount or concentration units for parts of compositions (SI units) - not used so far\n", - "members": [ - { - "name": "U_MOLAMOUNT", - "value": 0, - "doc": "Amount in moles\n" - }, - { - "name": "U_MOLFRACTION", - "value": 1, - "doc": "Mole fraction - needs total amount of moles Moles\n" - }, - { - "name": "U_PARTIALPRESSURE", - "value": 2, - "doc": "Partial pressure in Pa - needs total pressure Ptotal and total moles Moles\n" - }, - { - "name": "U_MOLALITY", - "value": 3, - "doc": "Molality in mol per kg - needs mass of water-solvent Mwater\n" - }, - { - "name": "U_MOLARITY", - "value": 4, - "doc": "Molarity in mol per dm3 - needs total volume of aqueous phase Vaqtotal\n" - }, - { - "name": "U_MASS", - "value": 5, - "doc": "Mass in kg\n" - }, - { - "name": "U_MASSFRACTION", - "value": 6, - "doc": "Mass fraction - needs total mass Mass\n" - }, - { - "name": "U_LENGTH", - "value": 7, - "doc": "Length in m\n" - }, - { - "name": "U_AREA", - "value": 8, - "doc": "Area in m2\n" - }, - { - "name": "U_VOLUME", - "value": 9, - "doc": "Volume in m3\n" - }, - { - "name": "U_SURFACEDENSITY", - "value": 10, - "doc": "Surface density in mol per m2 - needs total surface area SurfArea\n" - }, - { - "name": "U_SURFACEFRACTION", - "value": 11, - "doc": "Surface fraction - needs total amount of surface (site) species SurfMoles or SurfMolal\n" - }, - { - "name": "U_SPECIFICSURFACEAREA_MASS", - "value": 12, - "doc": "specific surface area per unit mass in m2 per kg - needs total mass Mass\n" - }, - { - "name": "U_SPECIFICSURFACEAREA_VOLUME", - "value": 13, - "doc": "specific surface area per unit volume in m2 per dm3 - needs total volume Volume\n" - }, - { - "name": "U_OTHER", - "value": 101, - "doc": "Other type of measurement unit\n" - } - ] - }, - { - "name": "ConcentrationScale", - "doc": "Concentration scales for substances (dependent components)\n", - "members": [ - { - "name": "CS_UNITY", - "value": 0, - "doc": "Unity mole fraction concentration in pure phase\n" - }, - { - "name": "CS_MOLFRACTION", - "value": 1, - "doc": "Mole fraction concentration\n" - }, - { - "name": "CS_PARTIALPRESSURE", - "value": 2, - "doc": "Partial pressure\n" - }, - { - "name": "CS_MOLALITY", - "value": 3, - "doc": "Molality - moles per 1 kg of (water) solvent\n" - }, - { - "name": "CS_MOLARITY", - "value": 4, - "doc": "Molarity - moles per 1 dm3 of aqueous electrolyte\n" - }, - { - "name": "CS_MASSFRACTION", - "value": 5, - "doc": "Mass fraction\n" - }, - { - "name": "CS_SURFACEFRACTION", - "value": 6, - "doc": "Surface (mole) fraction concentration\n" - }, - { - "name": "CS_SURFACEDENSITY", - "value": 7, - "doc": "Surface density in moles per m2\n" - }, - { - "name": "CS_SITEFRACTION", - "value": 8, - "doc": "Moiety site fraction concentration\n" - }, - { - "name": "CS_OTHER", - "value": 101, - "doc": "Other concentration scales\n" - } - ] - }, - { - "name": "SubstanceClass", - "doc": "Classes (types) of substances (dependent components)\n", - "members": [ - { - "name": "SC_COMPONENT", - "value": 0, - "doc": "Component of a condensed phase\n" - }, - { - "name": "SC_GASFLUID", - "value": 1, - "doc": "Component of gaseous fluid\n" - }, - { - "name": "SC_AQSOLUTE", - "value": 2, - "doc": "Aqueous solute (species in aqueous electrolyte phase)\n" - }, - { - "name": "SC_AQSOLVENT", - "value": 3, - "doc": "Solvent in aqueous electrolyte phase\n" - }, - { - "name": "SC_SURFSPECIES", - "value": 4, - "doc": "Surface (adsorption) species\n" - }, - { - "name": "SC_SITEMOIETY", - "value": 5, - "doc": "Site moiety in a sublattice (solid) solution\n" - }, - { - "name": "SC_PURE", - "value": 6, - "doc": "Component of pure condenced phase phase (pure substance)\n" - }, - { - "name": "SC_OTHER", - "value": 101, - "doc": "Other type of component\n" - } - ] - }, - { - "name": "AggregateState", - "doc": "Standard phase aggregate state (for elements, substances, phases)\n", - "members": [ - { - "name": "AS_GAS", - "value": 0, - "doc": "Gaseous aggregate state\n" - }, - { - "name": "AS_LIQUID", - "value": 1, - "doc": "Condensed liquid aggregate state\n" - }, - { - "name": "AS_GLASS", - "value": 2, - "doc": "Glass state\n" - }, - { - "name": "AS_CRYSTAL", - "value": 3, - "doc": "Crystalline solid aggregate state\n" - }, - { - "name": "AS_AQUEOUS", - "value": 4, - "doc": "Aqueous electrolyte\n" - }, - { - "name": "AS_SURFACE", - "value": 5, - "doc": "Surface layer\n" - }, - { - "name": "AS_IONEX", - "value": 6, - "doc": "Ion exchange (Donnan etc.)\n" - }, - { - "name": "AS_OTHER", - "value": 7, - "doc": "Other states\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Item", - "doc": "Definition of (numerical) property item and array data for thermodynamic database\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "values", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Data values - must always be set (to 0 if status = EMPTY)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "status", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "map", - "elemType": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - } - }, - "doc": "Status of values (ENTERED if edited etc.): enum validate with class ValueStatus\n", - "class": "ValueStatus", - "required": "optional" - }, - { - "key": 3, - "name": "errors", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Errors (statistical confidence intervals)\n", - "required": "optional" - }, - { - "key": 4, - "name": "errortypes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "map", - "elemType": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - } - }, - "doc": "Type of statistical distribution of errors: enum validate with class ErrorDistribution\n", - "class": "ErrorDistribution", - "required": "optional" - }, - { - "key": 5, - "name": "units", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Units of measurement, default - unscaled SI units; to be parsed using Units class code\n", - "class": "MeasurementUnits", - "required": "optional" - }, - { - "key": 6, - "name": "names", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Short name for each coefficient in values\n", - "required": "optional" - }, - { - "key": 7, - "name": "list_size", - "typeId": "i32", - "doc": "Number of coefficients in values\n", - "required": "optional" - }, - { - "key": 8, - "name": "name", - "typeId": "string", - "doc": "Unique short name for the whole list such as IP\n", - "required": "optional" - }, - { - "key": 9, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Shortnames of datasource database objects\n", - "required": "optional" - }, - { - "key": 10, - "name": "comment", - "typeId": "string", - "doc": "Explanatory comment e.g. confidence interval level\n", - "required": "optional" - } - ] - }, - { - "name": "TimeStamp", - "doc": "Timestamp\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "year", - "typeId": "i16", - "doc": "Year\n", - "required": "req_out" - }, - { - "key": 2, - "name": "month", - "typeId": "i16", - "doc": "Month\n", - "required": "req_out" - }, - { - "key": 3, - "name": "day", - "typeId": "i16", - "doc": "Day\n", - "required": "req_out" - }, - { - "key": 4, - "name": "hour", - "typeId": "i16", - "doc": "Hour\n", - "required": "req_out" - }, - { - "key": 5, - "name": "minute", - "typeId": "i16", - "doc": "Minute\n", - "required": "req_out" - }, - { - "key": 6, - "name": "second", - "typeId": "i16", - "doc": "Second\n", - "required": "req_out" - } - ] - }, - { - "name": "LimitsTP", - "doc": "Limits for pressure and temeprature intervals (of data or method applicability)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "range", - "typeId": "bool", - "doc": "Range applicability: false means soft\/extrapolatable; true means hard\/not extrapolatable\n", - "required": "req_out", - "default": 0 - }, - { - "key": 2, - "name": "lowerP", - "typeId": "double", - "doc": "Lower pressure limit - default 0.1 Pa\n", - "required": "req_out", - "default": 0.1 - }, - { - "key": 3, - "name": "lowerT", - "typeId": "double", - "doc": "Lower temperature limit - default 273.15 K\n", - "required": "req_out", - "default": 273.15 - }, - { - "key": 4, - "name": "upperP", - "typeId": "double", - "doc": "Upper pressure limit - default 1 GPa\n", - "required": "req_out", - "default": 1000000000 - }, - { - "key": 5, - "name": "upperT", - "typeId": "double", - "doc": "Upper temperature limit - default 1273.15 K\n", - "required": "req_out", - "default": 1273.15 - } - ] - }, - { - "name": "PropertiesPT", - "doc": "Values of properties for a P,T pair\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "P", - "typeId": "double", - "doc": "Current pressure P\n", - "required": "req_out" - }, - { - "key": 2, - "name": "T", - "typeId": "double", - "doc": "Current temperature T\n", - "required": "req_out" - }, - { - "key": 3, - "name": "values", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "One or more property values\n", - "required": "req_out" - } - ] - }, - { - "name": "PropertiesPTArray", - "doc": "Array of property data for several P,T pairs\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "pptv", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "PropertiesPT" - } - }, - "doc": "property P,T values (data array)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "status", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "P,T pair property data status (ENTERED if edited etc.): enum validated with class ValueStatus\n", - "class": "ValueStatus", - "required": "optional" - }, - { - "key": 3, - "name": "errors", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Errors (statistical confidence intervals)\n", - "required": "optional" - }, - { - "key": 4, - "name": "errortypes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "map", - "elemType": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - } - }, - "doc": "Type of statistical distribution of errors: enum validated with class ErrorDistribution\n", - "class": "ErrorDistribution", - "required": "optional" - }, - { - "key": 5, - "name": "units", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Units of measurement: to be parsed using Units class code from ThermoFun\n", - "required": "optional" - }, - { - "key": 6, - "name": "names", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Short names for each property in PropertiesPT values\n", - "required": "optional" - }, - { - "key": 7, - "name": "sizePT", - "typeId": "i32", - "doc": "Number of properties per P,T pair\n", - "required": "optional" - }, - { - "key": 8, - "name": "list_size", - "typeId": "i32", - "doc": "Number of values in a P,T pair data\n", - "required": "optional" - }, - { - "key": 9, - "name": "name", - "typeId": "string", - "doc": "Unique short name for the whole list such as G0PT\n", - "required": "optional" - }, - { - "key": 10, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Symbols of datasource database objects\n", - "required": "optional" - }, - { - "key": 11, - "name": "comment", - "typeId": "string", - "doc": "Explanatory comment\n", - "required": "optional" - }, - { - "key": 12, - "name": "limits", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "LimitsTP" - }, - "doc": "TP limits of applicability\n", - "required": "req_out" - } - ] - }, - { - "name": "ScalingValues", - "doc": "Input scaling values for various concentration scales, with units of measurement\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "MolesTotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total moles for scaling of mole fractions etc.\n", - "required": "req_out", - "default": { - "1": "mol" - } - }, - { - "key": 2, - "name": "PTotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total pressure for scaling partial pressures\n", - "required": "req_out", - "default": { - "0.1": "MPa" - } - }, - { - "key": 3, - "name": "MWater", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total mass of water for scaling of molalities\n", - "required": "req_out", - "default": { - "1": "kg" - } - }, - { - "key": 4, - "name": "VaqTotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total volume of aqueous solution for scaling of molarities\n", - "required": "req_out", - "default": { - "0.001": "m^3" - } - }, - { - "key": 5, - "name": "Mass", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total mass for scaling of mass%, wt%, mass fractions\n", - "required": "req_out", - "default": { - "1": "kg" - } - }, - { - "key": 6, - "name": "SurfMoles", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total amount of surface sites for scaling of surface site fractions\n", - "required": "req_out", - "default": { - "0.001": "mol" - } - }, - { - "key": 7, - "name": "SurfMolal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total molality of surface sites for scaling surface fractions\n", - "required": "req_out", - "default": { - "0.001": "molal" - } - }, - { - "key": 8, - "name": "SurfArea", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total surface area for scaling surface area fractions\n", - "required": "req_out", - "default": { - "1": "m^2" - } - } - ] - }, - { - "name": "TDSProperties", - "doc": "Thermodynamic properties at equilibrium state of phase (false) or whole system (true)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "TDPtype", - "typeId": "bool", - "doc": "Type of data: phase (false) or whole system (true)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 2, - "name": "aggrState", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "required": "req_out", - "default": { - "7": "AS_OTHER" - } - }, - { - "key": 3, - "name": "conScale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Concentration scale (for phase species), C_UNITY for the whole system\n", - "required": "req_out", - "default": { - "0": "CS_UNITY" - } - }, - { - "key": 11, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of symbols of elements (from chemsysdef)\n", - "required": "req_out" - }, - { - "key": 12, - "name": "nel", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of bulk elemental composition in moles of elements\n", - "required": "req_out" - }, - { - "key": 13, - "name": "mbrel", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Mass balance residuals for elements\n", - "required": "req_out" - }, - { - "key": 14, - "name": "uel", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Chemical potentials of elements\n", - "required": "req_out" - }, - { - "key": 21, - "name": "species", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of symbols of components (species)\n", - "required": "req_out" - }, - { - "key": 22, - "name": "nsp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of amounts of species in moles\n", - "required": "req_out" - }, - { - "key": 23, - "name": "asp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of activities of chemical species\n", - "required": "req_out" - }, - { - "key": 24, - "name": "csp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of concentrations of chemical species\n", - "required": "req_out" - }, - { - "key": 25, - "name": "gsp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of activity coefficients of chemical species\n", - "required": "req_out" - }, - { - "key": 31, - "name": "Amount", - "typeId": "double", - "doc": "Total amount in mol\n", - "required": "req_out" - }, - { - "key": 32, - "name": "Mass", - "typeId": "double", - "doc": "Mass in kg\n", - "required": "req_out" - }, - { - "key": 33, - "name": "Volume", - "typeId": "double", - "doc": "Volume, m^3\n", - "required": "req_out" - }, - { - "key": 34, - "name": "GibbsEnergy", - "typeId": "double", - "doc": "Total Gibbs energy, J\n", - "required": "req_out" - }, - { - "key": 35, - "name": "HelmholtzEnergy", - "typeId": "double", - "doc": "Total Gibbs energy, J\n", - "required": "req_out" - }, - { - "key": 36, - "name": "InternalEnergy", - "typeId": "double", - "doc": "Internal energy, J\n", - "required": "req_out" - }, - { - "key": 37, - "name": "Enthalpy", - "typeId": "double", - "doc": "Enthalpy, J\n", - "required": "req_out" - }, - { - "key": 38, - "name": "Entropy", - "typeId": "double", - "doc": "Entropy, J\/K\n", - "required": "req_out" - }, - { - "key": 39, - "name": "HeatCapacity", - "typeId": "double", - "doc": "Heat capacity J\/K\n", - "required": "req_out" - }, - { - "key": 40, - "name": "SI", - "typeId": "double", - "doc": "Stability index (phase) or GEM convergence criterion (system)\n", - "required": "req_out" - }, - { - "key": 41, - "name": "Charge", - "typeId": "double", - "doc": "Total charge\n", - "required": "req_out" - }, - { - "key": 43, - "name": "VolumeEx", - "typeId": "double", - "doc": "Excess volume of mixing, m3\/mol\n", - "required": "req_out" - }, - { - "key": 44, - "name": "GibbsEnergyEx", - "typeId": "double", - "doc": "Excess Gibbs energy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 47, - "name": "EnthalpyEx", - "typeId": "double", - "doc": "Enthalpy, J\/mol\n", - "required": "req_out" - }, - { - "key": 48, - "name": "EntropyEx", - "typeId": "double", - "doc": "Entropy, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 53, - "name": "VolumeId", - "typeId": "double", - "doc": "Volume of ideal mixing, m^3\/mol\n", - "required": "req_out" - }, - { - "key": 54, - "name": "GibbsEnergyId", - "typeId": "double", - "doc": "Gibbs energy of ideal mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 57, - "name": "EnthalpyId", - "typeId": "double", - "doc": "Enthalpy of ideal mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 58, - "name": "EntropyId", - "typeId": "double", - "doc": "Entropy of ideal mixing, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 63, - "name": "VolumeMix", - "typeId": "double", - "doc": "Volume of mixing, m^3\/mol\n", - "required": "req_out" - }, - { - "key": 64, - "name": "GibbsEnergyMix", - "typeId": "double", - "doc": "Gibbs energy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 67, - "name": "EnthalpyMix", - "typeId": "double", - "doc": "Enthalpy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 68, - "name": "EntropyMix", - "typeId": "double", - "doc": "Entropy of mixing, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 73, - "name": "VolumeRef", - "typeId": "double", - "doc": "Reference volume of mixing, m^3\/mol\n", - "required": "req_out" - }, - { - "key": 74, - "name": "GibbsEnergyRef", - "typeId": "double", - "doc": "Reference Gibbs energy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 77, - "name": "EnthalpyRef", - "typeId": "double", - "doc": "Reference enthalpy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 78, - "name": "EntropyRef", - "typeId": "double", - "doc": "Reference entropy of mixing, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 79, - "name": "HeatCapacityRef", - "typeId": "double", - "doc": "Reference heat capacity of mixing J\/K\/mol\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/query.schema.json b/python/tests/Resources/data/schemas/query.schema.json deleted file mode 100644 index 5ac0e93c..00000000 --- a/python/tests/Resources/data/schemas/query.schema.json +++ /dev/null @@ -1,180 +0,0 @@ -{ - "name": "query", - "doc": "Apache Thrift IDL definition for the query service interface\n", - "namespaces": { - "*": "query" - }, - "includes": [ - ], - "enums": [ - { - "name": "QueryStyle", - "doc": "Classes of query style\n", - "members": [ - { - "name": "QUndef", - "value": -1, - "doc": "Undefined query\n" - }, - { - "name": "QTemplate", - "value": 0, - "doc": "Fields template query\n" - }, - { - "name": "QAll", - "value": 1, - "doc": "Select all records\n" - }, - { - "name": "QEdgesFrom", - "value": 2, - "doc": "Select outgoing edges\n" - }, - { - "name": "QEdgesTo", - "value": 3, - "doc": "Select incoming edges\n" - }, - { - "name": "QEdgesAll", - "value": 5, - "doc": "Select edges by query\n" - }, - { - "name": "QAQL", - "value": 6, - "doc": "AQL-style query\n" - }, - { - "name": "QEJDB", - "value": 7, - "doc": "EJDB-style query\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ConditionData", - "doc": "Struct for query condition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "style", - "typeId": "i32", - "doc": "query style\n", - "required": "required" - }, - { - "key": 2, - "name": "find", - "typeId": "string", - "doc": "query string\n", - "required": "req_out" - }, - { - "key": 3, - "name": "bind", - "typeId": "string", - "doc": "bind values string\n", - "required": "req_out" - }, - { - "key": 4, - "name": "fields", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "return fields map\n", - "required": "req_out" - } - ] - }, - { - "name": "Query", - "doc": "description of query record\n", - "isException": false, - "isUnion": false, - "to_select": [ "4", "5", "6.1", "1" ], - "to_key": [ "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this query record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "short name of query (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "description of query\n", - "required": "req_out" - }, - { - "key": 6, - "name": "condition", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "ConditionData" - }, - "doc": "query filter condtition\n", - "required": "required" - }, - { - "key": 7, - "name": "collect", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "list of fields to collect\n", - "required": "required" - }, - { - "key": 8, - "name": "qschema", - "typeId": "string", - "doc": "query for schema\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/reaction.schema.json b/python/tests/Resources/data/schemas/reaction.schema.json deleted file mode 100644 index 81a9b931..00000000 --- a/python/tests/Resources/data/schemas/reaction.schema.json +++ /dev/null @@ -1,803 +0,0 @@ -{ - "name": "reaction", - "doc": "Apache Thrift IDL definition for the reaction service interface\n", - "namespaces": { - "*": "reaction" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - { - "name": "ReactionType", - "doc": "Classes (types) of reactions\n", - "members": [ - { - "name": "RE_TRIVIAL", - "value": 0, - "doc": "Trivial reaction for calculation of reaction effects\n" - }, - { - "name": "FE_FORMATION", - "value": 1, - "doc": "Formation reaction of a product from master species\n" - }, - { - "name": "RE_DISSOLUTION", - "value": 2, - "doc": "Dissolution reaction for a mineral (end member) or gas in\n" - }, - { - "name": "RE_EVAPORATION", - "value": 3, - "doc": "Dissolution reaction for mineral\/liquid in gas\n" - }, - { - "name": "RE_ELTRANSFER", - "value": 4, - "doc": "Redox reaction (electron transfer)\n" - }, - { - "name": "RE_ISOELECTRIC", - "value": 5, - "doc": "Isoelectric reaction\n" - }, - { - "name": "RE_ISOCOULOMBIC", - "value": 6, - "doc": "Isocoulombic reaction\n" - }, - { - "name": "RE_IONEXCHANGE", - "value": 7, - "doc": "Ion exchange reaction\n" - }, - { - "name": "RE_OTHER", - "value": 101, - "doc": "Other type of reaction\n" - } - ] - }, - { - "name": "ReactionTPMethodType", - "members": [ - { - "name": "logk_fpt_function", - "value": 0, - "doc": "calculation of logK of reactions as they depend functionally on P and T; ReacDC\n" - }, - { - "name": "adsor_ion_exchange", - "value": 1, - "doc": "calculations via adsorption or ion exchange constants, using LFER correlations; ReacDC (reserved)\n" - }, - { - "name": "iso_compounds_grichuk88", - "value": 2, - "doc": "calculation of parameters for isotopic forms of compounds (Grichuk, 1988)\n" - }, - { - "name": "logk_nordstrom_munoz88", - "value": 3, - "doc": "calculation from empirical function logK=f(T) (Nordstrom and Munoz, 1988); ReacDC only\n" - }, - { - "name": "logk_1_term_extrap0", - "value": 4, - "doc": "one-term extrapolation assuming dHr=0 and logK=const; ReacDC\n" - }, - { - "name": "logk_1_term_extrap1", - "value": 5, - "doc": "one-term extrapolation assuming dGr=const (Gu et al., 1994); ReacDC\n" - }, - { - "name": "logk_2_term_extrap", - "value": 6, - "doc": "two-term extrapolation; ReacDC only\n" - }, - { - "name": "logk_3_term_extrap", - "value": 7, - "doc": "three-term extrapolation assuming dCpr=const; ReacDC\n" - }, - { - "name": "logk_lagrange_interp", - "value": 8, - "doc": "Lagrange polynomial interpolation over logK(TP) array; ReacDC\n" - }, - { - "name": "logk_marshall_frank78", - "value": 9, - "doc": "calculation of logK=f(T,P) from density equation (Marshall and Franck, 1978); ReacDC\n" - }, - { - "name": "solute_eos_ryzhenko_gems", - "value": 10, - "doc": "calculation of logK=f(T,P) with modified Ryzhenko-Bryzgalin model\n" - }, - { - "name": "dr_heat_capacity_ft", - "value": 11, - "doc": "calculation of reaction properties from empirical from 5-term Cp(T); ReacDC\n" - }, - { - "name": "dr_volume_fpt", - "value": 12, - "doc": "calculation of reaction properties from empirical V(P,T); ReacDC\n" - }, - { - "name": "dr_volume_constant", - "value": 13, - "doc": "reaction molar volume constant at references T and P\n" - } - ] - }, - { - "name": "ReactionComponentType", - "doc": "Classes (types) of reaction components\n", - "members": [ - { - "name": "RC_REACTANT", - "value": 0, - "doc": "Component properties available\n" - }, - { - "name": "RC_PRODUCT", - "value": 1, - "doc": "Component properties to be defined via this reaction properties\n" - }, - { - "name": "RC_CATALYST", - "value": 2, - "doc": "Catalyzes the reaction but is not consumed in it\n" - }, - { - "name": "RC_OTHER", - "value": 3, - "doc": "Other type of reaction component\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ReactionTPMethodData", - "doc": "Data structure describing method codes and data for computing P,T corrections to standard properties of reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "method", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method type - validate with class SubstanceEoSMethodType\n", - "class": "ReactionTPMethodType", - "required": "req_out" - }, - { - "key": 2, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "TP limits of applicability\n", - "required": "req_out" - }, - { - "key": 3, - "name": "logk_pt_values", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.PropertiesPTArray" - }, - "doc": "Interpolation array for logK(P,T) values\n", - "required": "optional" - }, - { - "key": 11, - "name": "logk_ft_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of logK(T) function per mole a0 to a6 \"logKTc\"\n", - "required": "optional" - }, - { - "key": 12, - "name": "dr_heat_capacity_ft_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Cp0(T) function per mole \"drCpTc\"\n", - "required": "optional" - }, - { - "key": 13, - "name": "dr_volume_fpt_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of V0(T,P) function per mole \"drVpTc\"\n", - "required": "optional" - }, - { - "key": 14, - "name": "dr_ryzhenko_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Ryzhenko-Bryzgalin model \"drRBc\n", - "required": "optional" - }, - { - "key": 15, - "name": "dr_marshall_franck_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Marshall-Franck density (MFD) model\n", - "required": "optional" - }, - { - "key": 19, - "name": "isotop_lna_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coeffs of 1000ln(alpha) = f(T) equation a0 to a4\n", - "required": "optional" - }, - { - "key": 20, - "name": "isotop_counter_fraction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Mole fraction of counter-isotope in natural mixture (for isotopes)\n", - "required": "optional" - } - ] - }, - { - "name": "Reaction", - "doc": "Description of a reaction between substances\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this reaction (e.g. product species name)\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the reaction (for superimposed IC or LMA reaction sets)\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "equation", - "typeId": "string", - "doc": "Equation of the reaction (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "name", - "typeId": "string", - "doc": "Name of the reaction (comment, not compulsory)\n", - "required": "req_out" - }, - { - "key": 6, - "name": "reactyp", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type (class) of reaction: enum validated with class ReactionType\n", - "class": "ReactionType", - "required": "req_out", - "default": { - "0": "RE_TRIVIAL" - } - }, - { - "key": 7, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature for standard state (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 8, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar = 10^5 Pa, sometimes 1.013 bar = 1 atm\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 9, - "name": "logKr", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard equilibrium constant \"logK0\" (set in log10 units)\n", - "required": "req_out" - }, - { - "key": 10, - "name": "drsm_volume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard volume effect per mole \"drV0\" m3\/mol\n", - "required": "req_out" - }, - { - "key": 11, - "name": "drsm_gibbs_energy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard Gibbs energy effect per mole \"drGO\" J\/mol\n", - "required": "req_out" - }, - { - "key": 12, - "name": "drsm_enthalpy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard enthalpy effect per mole \"drH0\" J\/mol\n", - "required": "req_out" - }, - { - "key": 13, - "name": "drsm_entropy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard entropy effect of reaction \"drS0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 14, - "name": "drsm_heat_capacity_p", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard heat capacity effect per mole \"drCp0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 21, - "name": "TPMethods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ReactionTPMethodData" - } - }, - "doc": "One or more method codes and data for computing P,T corrections to standard properties\n", - "required": "req_out" - }, - { - "key": 22, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 25, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 26, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 27, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp (\n", - "required": "optional" - }, - { - "key": 28, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "Information on elements present in the reaction\n", - "required": "req_out" - } - ] - }, - { - "name": "Reactions", - "doc": "Definition of an array of reactions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "reactions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Reaction" - } - }, - "doc": "List of reactions\n", - "required": "req_out" - } - ] - }, - { - "name": "ReactionComponentData", - "doc": "Data for processing reactions; properties from a substance connected to the reaction via takes edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "mV0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 3, - "name": "mG0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 4, - "name": "mH0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "mS0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "mCp0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 7, - "name": "fCharge", - "typeId": "double", - "required": "req_out" - }, - { - "key": 9, - "name": "rct", - "typeId": "i32", - "doc": "Type of reaction component: enum validated with class ReactionComponentType\n", - "required": "req_out" - }, - { - "key": 10, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 11, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 12, - "name": "formula", - "typeId": "string", - "required": "optional" - } - ] - }, - { - "name": "ReactionData", - "doc": "Work structure keeping the data to check\/calculate reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nrcs", - "typeId": "i16", - "doc": "Number of components taking part in the reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rcs", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ReactionComponentData" - } - }, - "doc": "Array of data for reacting components\n", - "required": "req_out" - }, - { - "key": 3, - "name": "T", - "typeId": "double", - "doc": "Current temperature in K\n", - "required": "req_out" - }, - { - "key": 4, - "name": "P", - "typeId": "double", - "doc": "Current pressure in bar (Pa?). These properties should already be for current T,P\n", - "required": "req_out" - }, - { - "key": 10, - "name": "logKr", - "typeId": "double", - "doc": "Standard equilibrium constant \"logK0\" (log10, set in units)\n", - "required": "req_out" - }, - { - "key": 11, - "name": "lnK0", - "typeId": "double", - "doc": "Equilibrium constant from drG0 = -RTlnK0\n", - "required": "req_out" - }, - { - "key": 12, - "name": "drV0", - "typeId": "double", - "doc": "Standard volume effect per mole \"drV0\" m3\/mol\n", - "required": "req_out" - }, - { - "key": 13, - "name": "drG0", - "typeId": "double", - "doc": "Standard Gibbs energy effect per mole \"drGO\" J\/mol\n", - "required": "req_out" - }, - { - "key": 14, - "name": "drH0", - "typeId": "double", - "doc": "Standard enthalpy effect per mole \"drH0\" J\/mol\n", - "required": "req_out" - }, - { - "key": 15, - "name": "drS0", - "typeId": "double", - "doc": "Standard entropy effect of reaction \"S0f\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 16, - "name": "drCp0", - "typeId": "double", - "doc": "Standard heat capacity effect per mole \"Cp0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 19, - "name": "slaveid", - "typeId": "i32", - "doc": "ID of \"product\" substance for which to calculate properties\n", - "required": "optional" - }, - { - "key": 20, - "name": "computed", - "typeId": "bool", - "doc": "Set to true if the reaction props or slave props computed\n", - "required": "req_out", - "default": 0 - } - ] - }, - { - "name": "ThermoPropertiesReaction", - "doc": "Structure keeping the thermodynamic properites which can be calculated for a reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "reaction_gibbs_energy", - "typeId": "double", - "doc": "The apparent standard molar Gibbs free energy of reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "reaction_helmholtz_energy", - "typeId": "double", - "doc": "The apparent standard molar Helmholtz free energy of reaction\n", - "required": "req_out" - }, - { - "key": 3, - "name": "reaction_internal_energy", - "typeId": "double", - "doc": "The apparent standard molar internal energy of reaction\n", - "required": "req_out" - }, - { - "key": 4, - "name": "reaction_enthalpy", - "typeId": "double", - "doc": "The apparent standard molar enthalpy of reaction\n", - "required": "req_out" - }, - { - "key": 5, - "name": "reaction_entropy", - "typeId": "double", - "doc": "The standard molar entropy of reaction\n", - "required": "req_out" - }, - { - "key": 6, - "name": "reaction_volume", - "typeId": "double", - "doc": "The standard molar volume of reaction\n", - "required": "req_out" - }, - { - "key": 7, - "name": "reaction_heat_capacity_cp", - "typeId": "double", - "doc": "The standard molar isobaric heat capacity of reaction\n", - "required": "req_out" - }, - { - "key": 8, - "name": "reaction_heat_capacity_cv", - "typeId": "double", - "doc": "The standard molar isochoric heat capacity of reaction\n", - "required": "req_out" - }, - { - "key": 9, - "name": "logKr", - "typeId": "double", - "doc": "Standard equilibrium constant \"logK0\" (log10, set in units)\n", - "required": "req_out" - }, - { - "key": 10, - "name": "lnK0", - "typeId": "double", - "doc": "Equilibrium constant from drG0 = -RTlnK0\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/reactionset.schema.json b/python/tests/Resources/data/schemas/reactionset.schema.json deleted file mode 100644 index 447542ba..00000000 --- a/python/tests/Resources/data/schemas/reactionset.schema.json +++ /dev/null @@ -1,432 +0,0 @@ -{ - "name": "reactionset", - "doc": "Apache Thrift IDL definition for the reactionset service interface\n", - "namespaces": { - "*": "reactionset" - }, - "includes": [ -"prop", -"element", -"substance", -"reaction" - ], - "enums": [ - { - "name": "ReactionSetType", - "doc": "Classes (types) of reaction sets\n", - "members": [ - { - "name": "RS_LMA", - "value": 0, - "doc": "Reactionset for LMA-type database\n" - }, - { - "name": "RS_ISOC", - "value": 1, - "doc": "Isocoulombic\/isoelectric\/ionexchange reactions\n" - }, - { - "name": "RS_FORMFEL", - "value": 2, - "doc": "Formation reactions of substances from reactionsets in standard states\n" - }, - { - "name": "RS_MODEL", - "value": 3, - "doc": "Model reactions used for generating isocoulombic reactions\n" - }, - { - "name": "RS_OTHER", - "value": 101, - "doc": "Other type of reaction set\n" - } - ] - }, - { - "name": "ReactionCombinedType", - "doc": "Classes (types) of combined reactions\n", - "members": [ - { - "name": "INVESTIGATED", - "value": 0, - "doc": "Reaction which is combined with model reactions to generate isocoulombic reactions\n" - }, - { - "name": "MODEL", - "value": 1, - "doc": "Model reaction which is combined with investigated reactions to generate isocoulombic reactions\n" - } - ] - }, - { - "name": "SpeciesTypeRS", - "doc": "Data structures for linking and processing reactions in reactionset and database\n", - "members": [ - { - "name": "SPECIES_ELEMENT", - "value": 0, - "doc": "Species-element\n" - }, - { - "name": "MASTER_PRIMARY", - "value": 1, - "doc": "Master-primary\n" - }, - { - "name": "MASTER_SECONDARY", - "value": 2, - "doc": "Master-secondary\n" - }, - { - "name": "MASTER_ALKALINITY", - "value": 3, - "doc": "Master-alkalinity\n" - }, - { - "name": "PRODUCT_CORE", - "value": 4, - "doc": "Product-core\n" - }, - { - "name": "PRODUCT_RECOMMENDED", - "value": 5, - "doc": "Product-recommended\n" - }, - { - "name": "PRODUCT_SUPPLEMENTARY", - "value": 6, - "doc": "Product-supplementary\n" - }, - { - "name": "PRODUCT_OTHER", - "value": 7, - "doc": "Product-other\n" - } - ] - } - ], - "typedefs": [ - { - "name": "masterdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - { - "name": "productdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - { - "name": "prodreacdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - { - "name": "elementdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.ElementData" - } - } - ], - "structs": [ - { - "name": "ReactionSet", - "doc": "description of reaction set data\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this reaction set\n", - "required": "required" - }, - { - "key": 2, - "name": "stype", - "class": "ReactionSetType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of reactionset - validate with class ReactionSetType\n", - "required": "required", - "default": { - "0": "RS_LMA" - } - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the reactionset\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Name of the reaction set (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "element_list", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of element symbols covered by this reactionset - may be replaced by a graph\n", - "required": "optional" - }, - { - "key": 6, - "name": "species_map", - "class": "SpeciesTypeRS", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of species symbols and types (class SpeciesTypeRS) covered by reactionset - a graph?\n", - "required": "optional" - }, - { - "key": 7, - "name": "reaction_map", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of reaction levels and symbols\n", - "required": "optional" - }, - { - "key": 8, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "optional" - }, - { - "key": 9, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of element symbols and infos covered by this reactionset - may be replaced by a graph\n", - "required": "req_out" - }, - { - "key": 10, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 11, - "name": "comment", - "typeId": "string", - "doc": "Comment e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 12, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects - may be obsolete\n", - "required": "optional" - }, - { - "key": 13, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ReactionSets", - "doc": "Definition of an array of reactions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "reactionsets", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ReactionSet" - } - }, - "doc": "List of reaction sets\n", - "required": "req_out" - } - ] - }, - { - "name": "ReactionSetData", - "doc": "work structure keeping the data for reactionset object\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nmasts", - "typeId": "i32", - "doc": "number of master species taking part in this reactionset\n", - "required": "req_out" - }, - { - "key": 2, - "name": "masts", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - "doc": "array of data for master species\n", - "required": "req_out" - }, - { - "key": 3, - "name": "Nprods", - "typeId": "i32", - "doc": "number of product species taking part in this reactionset\n", - "required": "req_out" - }, - { - "key": 4, - "name": "prods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - "doc": "array of data for product species\n", - "required": "req_out" - }, - { - "key": 5, - "name": "Npreas", - "typeId": "i32", - "doc": "number of product species formation reactions in this reactionset\n", - "required": "req_out" - }, - { - "key": 6, - "name": "preas", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - "doc": "array of data for product formation reactions\n", - "required": "req_out" - }, - { - "key": 7, - "name": "Nelems", - "typeId": "i32", - "doc": "number of elements used in this reactionset\n", - "required": "req_out" - }, - { - "key": 8, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.ElementData" - } - }, - "doc": "array of data for elements\n", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "doc": "indicator of processing the reactionset\n", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/substance.schema.json b/python/tests/Resources/data/schemas/substance.schema.json deleted file mode 100644 index 2387a260..00000000 --- a/python/tests/Resources/data/schemas/substance.schema.json +++ /dev/null @@ -1,1042 +0,0 @@ -{ - "name": "substance", - "doc": "Apache Thrift IDL definition for the substance service interface\n", - "namespaces": { - "*": "substance" - }, - "includes": [ -"prop", -"element" - ], - "enums": [ - { - "name": "SubstanceTPMethodType", - "doc": "Codes for T-P correction methods of calculation of DC thermodynamic parameters from GEMS3 v_mod.h\n", - "members": [ - { - "name": "cp_ft_equation", - "value": 0, - "doc": "Integration of empirical heat capacity equation Cp=f(T); DComp and ReacDC\n" - }, - { - "name": "cp_ft_equation_saxena86", - "value": 1, - "doc": "Cp=f(T) equation by Fei and Saxena (1986) (reserved)\n" - }, - { - "name": "solute_hkf88_gems", - "value": 2, - "doc": "Helgeson-Kirkham-Flowers (HKF) equation of state for aqueous species - Gems variant\n" - }, - { - "name": "solute_hkf88_reaktoro", - "value": 3, - "doc": "Helgeson-Kirkham-Flowers (HKF) equation of state for aqueous species - Reaktoro variant\n" - }, - { - "name": "solute_aknifiev_diamond03", - "value": 4, - "doc": "partial molal volumes of aqueous nonelectrolyte species (Akinfiev and Diamond, 2003)\n" - }, - { - "name": "landau_holland_powell98", - "value": 5, - "doc": "modifications for Landau phase transitions (Holland and Powell, 1998)\n" - }, - { - "name": "landau_berman88", - "value": 6, - "doc": "modifications for Landau phase transitions (Berman, 1988) (reserved)\n" - }, - { - "name": "general_equation_of_state", - "value": 7, - "doc": "calculations via general equations of state (reserved)\n" - }, - { - "name": "fug_critical_param", - "value": 8, - "doc": "calculation of fugacities of gases from their critical parameters (reserved)\n" - }, - { - "name": "fluid_prsv", - "value": 9, - "doc": "Peng-Robinson-Stryjek-Vera (PRSV) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_churakov_gottschalk", - "value": 10, - "doc": "Churakov-Gottschalk (CG) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_soave_redlich_kwong", - "value": 11, - "doc": "Soave-Redlich-Kwong (SRK) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_sterner_pitzer", - "value": 12, - "doc": "Sterner-Pitzer (SP) EoS for fluids (nonelectrolytes) (reserved)\n" - }, - { - "name": "fluid_peng_robinson78", - "value": 13, - "doc": "Peng-Robinson (PR78) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_comp_redlich_kwong_hp91", - "value": 14, - "doc": "Compensated Redlich-Kwong (CORK) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_generic", - "value": 15 - }, - { - "name": "fluid_H2O", - "value": 16 - }, - { - "name": "fluid_CO2", - "value": 17 - }, - { - "name": "fluid_CH4", - "value": 18 - }, - { - "name": "fluid_N2", - "value": 19 - }, - { - "name": "fluid_H2", - "value": 20 - }, - { - "name": "fluid_O2", - "value": 21 - }, - { - "name": "fluid_Ar", - "value": 22 - }, - { - "name": "fluid_polar", - "value": 23 - }, - { - "name": "fluid_nonpolar", - "value": 24 - }, - { - "name": "water_diel_jnort91_reaktoro", - "value": 25, - "doc": "Water dielectric properites usin Jhonson and Norton (1991) model as implemented in Reaktoro\n" - }, - { - "name": "water_diel_jnort91_gems", - "value": 26, - "doc": "Water dielectric properites using Jhonson and Norton (1991) model as implemented in GEMS\n" - }, - { - "name": "water_diel_sverj14", - "value": 27, - "doc": "Water electro-chemical properties using Sverjensky et al. (2014) dielectric constant model\n" - }, - { - "name": "water_diel_fern97", - "value": 28, - "doc": "Water electro-chemical properties using the Fernandez et al. (1997) dielectric constant model\n" - }, - { - "name": "water_eos_hgk84_lvs83_gems", - "value": 29, - "doc": "calculation of H2O water(steam) properties from HGK and LVS equations of state\n" - }, - { - "name": "water_eos_iapws95_gems", - "value": 30, - "doc": "calculation of H2O water (steam) properties from IAPWS-95 equation of state (reserved)\n" - }, - { - "name": "water_eos_hgk84_reaktoro", - "value": 31, - "doc": "Water properties using Haar-Gallagher-Kell (1984) equation of state as implemented in Reaktoro\n" - }, - { - "name": "water_eos_iapws95_reaktoro", - "value": 32, - "doc": "Water properties using Wagner and Pruss 1995 (IAWPS95) EOS as implemented in Reaktoro\n" - }, - { - "name": "water_pvt_zhang_duan05", - "value": 33, - "doc": "Water properties using Zhang and Duan 2005 PVT EOS\n" - }, - { - "name": "mv_constant", - "value": 34 - }, - { - "name": "mv_equation_dorogokupets88", - "value": 35, - "doc": "molar volume from empirical V=f(T,P) equation (Dorogokupets et al., 1988)\n" - }, - { - "name": "mv_equation_berman88", - "value": 36, - "doc": "molar volume from empirical V=f(T,P) equation (Berman, 1988)\n" - }, - { - "name": "mv_eos_birch_murnaghan_gott97", - "value": 37, - "doc": "molar volume from Birch-Murnaghan EoS (Gottschalk, 1997)\n" - }, - { - "name": "mv_eos_murnaghan_hp98", - "value": 38, - "doc": "molar volume V(T,P) from Murnaghan EoS (Holland and Powell, 1998)\n" - }, - { - "name": "mv_eos_tait_hp11", - "value": 39, - "doc": "molar volume V(T,P) from Tait EoS (Holland and Powell, 2011)\n" - }, - { - "name": "mv_pvnrt", - "value": 40, - "doc": "molar volume from ideal gas law pv=nrt\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "SubstanceTPMethodData", - "doc": "Data structure holding method codes and data for computing P,T corrections to standard properties\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "method", - "class": "SubstanceTPMethodType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method type - validate with class SubstanceTPMethodType\n", - "required": "req_out" - }, - { - "key": 2, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "TP limits of applicability\n", - "required": "req_out" - }, - { - "key": 3, - "name": "g0_pt_values", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.PropertiesPTArray" - }, - "doc": "Interpolation array for G0(P,T) values\n", - "required": "optional" - }, - { - "key": 4, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 10, - "name": "m_gibbs_energy_ft_polynom", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Polynomial coefficients for G0(T) in Calphad format (compatible with Maier-Kelly)\n", - "required": "optional" - }, - { - "key": 11, - "name": "m_heat_capacity_ft_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Cp0(T) function per mole \"CpTc\"\n", - "required": "optional" - }, - { - "key": 12, - "name": "m_volume_fpt_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of V0(T,P) function per mole \"VpTc\"\n", - "required": "optional" - }, - { - "key": 13, - "name": "eos_hkf_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of HKF EoS \"HKFc\"\n", - "required": "optional" - }, - { - "key": 14, - "name": "eos_akinfiev_diamond_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Akinfiev-Diamond EoS \"ADmc\"\n", - "required": "optional" - }, - { - "key": 15, - "name": "eos_birch_murnaghan_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Birch-Murnaghan EoS \"BMmc\"\n", - "required": "optional" - }, - { - "key": 16, - "name": "eos_churakov_gottschalk_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Churakov-Gottschalk EoS coefficients (max. 13) \"CGmc\"\n", - "required": "optional" - }, - { - "key": 17, - "name": "eos_gas_crit_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Critical properties for gas\/fluid CST EoS \"gcrp\"\n", - "required": "optional" - }, - { - "key": 18, - "name": "m_landau_phase_trans_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Properties of phase transitions for minerals (Berman) Tr; Tft; tilt; l1,l2 \"Phtrp\"\n", - "required": "optional" - }, - { - "key": 21, - "name": "m_berman_phase_trans_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Properties of phase transitions for minerals (Berman) Tr; Tft; tilt; l1,l2 \"Phtrp\"\n", - "required": "optional" - }, - { - "key": 22, - "name": "m_lambda_trans_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Properties of lambda transition for minerals Smax, Tlt \"Lamtrp\"\n", - "required": "optional" - } - ] - }, - { - "name": "Substance", - "doc": "Description of a substance (chemical species, chemical component, site moiety)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this substance (e.g. abbreviated mineral name)\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Formula of substance in GEMS syntax, in elements, can include moiety symbols\n", - "required": "required" - }, - { - "key": 5, - "name": "name", - "typeId": "string", - "doc": "Name of the substance (chemical or mineral nomenclature)\n", - "required": "req_out" - }, - { - "key": 6, - "name": "class_", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of substance: enum validated with class SubstanceClass\n", - "class": "SubstanceClass", - "required": "req_out" - }, - { - "key": 8, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) state of this substance: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 9, - "name": "standard_cscale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) concentration scale: enum validated with class ConcentrationScales\n", - "class": "ConcentrationScale", - "required": "req_out" - }, - { - "key": 10, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature for standard state (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 11, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar or 10^5 Pa, sometimes 1.013 bar = 1 atm)\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 12, - "name": "formula_charge", - "typeId": "double", - "doc": "Formula charge, default 0 (usually calculated from parsed formula)\n", - "required": "req_out" - }, - { - "key": 13, - "name": "mass_per_mole", - "typeId": "double", - "doc": "Mass per 1 mole of this substance \"mM\" kg\/mol (calculated with fCharge)\n", - "required": "req_out" - }, - { - "key": 14, - "name": "s_density", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard-state density at Tst, Pst \"d0\" kg\/m3\n", - "required": "req_out" - }, - { - "key": 15, - "name": "sm_volume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard volume at Tst, Pst \"V0\" m3\/mol\n", - "required": "req_out" - }, - { - "key": 16, - "name": "sm_gibbs_energy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard Gibbs energy at Tst, Pst \"GO\" J\/mol\n", - "required": "req_out" - }, - { - "key": 17, - "name": "sm_enthalpy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard enthalpy at Tst, Pst \"H0\" J\/mol\n", - "required": "req_out" - }, - { - "key": 18, - "name": "sm_entropy_f", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard entropy of formation from elements at st.states \"S0f\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 19, - "name": "sm_entropy_abs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard absolute entropy at Tst, Pst \"S0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 20, - "name": "sm_heat_capacity_p", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard constant-pressure heat capacity at Tst, Pst \"Cp0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 21, - "name": "m_compressibility", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Isothermal compressibility (for condensed substances)\n", - "required": "req_out" - }, - { - "key": 22, - "name": "m_expansivity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Isobaric expansivity (for condensed substances)\n", - "required": "req_out" - }, - { - "key": 25, - "name": "TPMethods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "SubstanceTPMethodData" - } - }, - "doc": "One or more method codes and data for computing P,T corrections to standard properties\n", - "required": "req_out" - }, - { - "key": 26, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out" - }, - { - "key": 31, - "name": "surface_density", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard surface density and denticity (for surface species) \"surfd\"\n", - "required": "optional" - }, - { - "key": 32, - "name": "aq_edh_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Individual properties for Debye-Hueckel-type aqueous activity \"EDHp\"\n", - "required": "optional" - }, - { - "key": 35, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 36, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 37, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - } - ] - }, - { - "name": "Substances", - "doc": "Definition of an array of substances\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "substances", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Substance" - } - }, - "doc": "List of CemGEMS chemical system recipes\n", - "required": "req_out" - } - ] - }, - { - "name": "SubstanceInfo", - "doc": "Short description of substance (for using in ChemSysDef etc.)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this substance (e.g. abbreviated mineral name)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "formula", - "typeId": "string", - "doc": "Formula of substance in GEMS syntax, in elements, can include moiety symbols\n", - "required": "req_out" - }, - { - "key": 3, - "name": "class_", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of substance: enum validated with class SubstanceClass\n", - "class": "SubstanceClass", - "required": "req_out" - }, - { - "key": 4, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) state of this substance: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 5, - "name": "standard_cscale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) concentration scale: enum validated with class ConcentrationScales\n", - "class": "ConcentrationScale", - "required": "req_out" - }, - { - "key": 6, - "name": "formula_charge", - "typeId": "double", - "doc": "Formula charge, default 0 (usually calculated from parsed formula)\n", - "required": "req_out" - }, - { - "key": 7, - "name": "mass_per_mole", - "typeId": "double", - "doc": "Mass per 1 mole of this substance \"mM\" kg\/mol (calculated with fCharge)\n", - "required": "req_out" - } - ] - }, - { - "name": "ElementData", - "doc": "Data structure for processing the elements\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "elemc", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class (type) of this element (independent component)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "Mar", - "typeId": "double", - "doc": "Relative atomic mass of this element, dimensionless\n", - "required": "req_out" - }, - { - "key": 3, - "name": "iMass", - "typeId": "i16", - "doc": "Isotope mass or 0 if natural mixture of isotopes\n", - "required": "req_out" - }, - { - "key": 4, - "name": "iNA", - "typeId": "double", - "doc": "Isotope abundance fraction, default 1\n", - "required": "req_out" - }, - { - "key": 5, - "name": "S0a", - "typeId": "double", - "doc": "Standard abs entropy J\/K\/mol per mole of atoms\n", - "required": "req_out" - }, - { - "key": 6, - "name": "V0a", - "typeId": "double", - "doc": "Standard volume cm3 per mole of atoms\n", - "required": "req_out" - }, - { - "key": 7, - "name": "Cp0a", - "typeId": "double", - "doc": "Standard heat capacity J\/K\/mol per mole of atoms\n", - "required": "req_out" - }, - { - "key": 8, - "name": "valences", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Valences possible for this element\n", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "doc": "indicator of processing the data\n", - "required": "req_out", - "default": 0 - }, - { - "key": 12, - "name": "elemid", - "typeId": "i32", - "doc": "Element id\n", - "required": "optional" - }, - { - "key": 13, - "name": "symbol", - "typeId": "string", - "doc": "element symbol\n", - "required": "optional" - }, - { - "key": 14, - "name": "formula", - "typeId": "string", - "doc": "element (IComp) formula\n", - "required": "optional" - } - ] - }, - { - "name": "SubstanceData", - "doc": "Work structure keeping the data for substance data object calculations\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelem", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 2, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ElementData" - } - }, - "required": "req_out" - }, - { - "key": 4, - "name": "cmV0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "cmG0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "cmH0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 7, - "name": "cmS0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 8, - "name": "cmCp0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 9, - "name": "cfCharge", - "typeId": "double", - "required": "req_out" - }, - { - "key": 10, - "name": "cmMass", - "typeId": "double", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "required": "req_out", - "default": 0 - }, - { - "key": 12, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 13, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 14, - "name": "formula", - "typeId": "string", - "required": "optional" - } - ] - }, - { - "name": "ThermoPropertiesSubstance", - "doc": "Structure keeping thermodynamic properites that can be calculated at P,T for a substance\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "gibbs_energy", - "typeId": "double", - "doc": "The apparent standard molar Gibbs free energy of the species\n", - "required": "req_out" - }, - { - "key": 2, - "name": "helmholtz_energy", - "typeId": "double", - "doc": "The apparent standard molar Helmholtz free energy of the species\n", - "required": "req_out" - }, - { - "key": 3, - "name": "internal_energy", - "typeId": "double", - "doc": "The apparent standard molar internal energy of the species\n", - "required": "req_out" - }, - { - "key": 4, - "name": "enthalpy", - "typeId": "double", - "doc": "The apparent standard molar enthalpy of the species\n", - "required": "req_out" - }, - { - "key": 5, - "name": "entropy", - "typeId": "double", - "doc": "The standard molar entropy of the species\n", - "required": "req_out" - }, - { - "key": 6, - "name": "volume", - "typeId": "double", - "doc": "The standard molar volume of the species\n", - "required": "req_out" - }, - { - "key": 7, - "name": "heat_capacity_cp", - "typeId": "double", - "doc": "The standard molar isobaric heat capacity of the species\n", - "required": "req_out" - }, - { - "key": 8, - "name": "heat_capacity_cv", - "typeId": "double", - "doc": "The standard molar isochoric heat capacity of the species\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/thermodataset.schema.json b/python/tests/Resources/data/schemas/thermodataset.schema.json deleted file mode 100644 index 8d6d73b4..00000000 --- a/python/tests/Resources/data/schemas/thermodataset.schema.json +++ /dev/null @@ -1,396 +0,0 @@ -{ - "name": "thermodataset", - "doc": "Apache Thrift IDL definition for the thermodatabase service interface\n", - "namespaces": { - "*": "thermodataset" - }, - "includes": [ -"prop", -"element", -"substance", -"reaction", -"reactionset" - ], - "enums": [ - { - "name": "ThermoDataSetType", - "doc": "classes (types) of thermodynamic datasets\n", - "members": [ - { - "name": "TDS_REF", - "value": 0, - "doc": "Reference thermodynamic dataset (e.g. CODATA, mainly for .csv export)\n" - }, - { - "name": "TDS_LMA", - "value": 1, - "doc": "LMA-type thermodynamic dataset\n" - }, - { - "name": "TDS_GEM", - "value": 2, - "doc": "GEM-type thermodynamic dataset\n" - }, - { - "name": "TDS_OTHER", - "value": 101, - "doc": "therodynamic dataset of other type\n" - } - ] - } - ], - "typedefs": [ - { - "name": "elementdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.ElementData" - } - }, - { - "name": "substancedata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.SubstanceData" - } - }, - { - "name": "substanceprops", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.ThermoPropertiesSubstance" - } - }, - { - "name": "prodreacdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - { - "name": "reacsetdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reactionset.ReactionSetData" - } - } - ], - "structs": [ - { - "name": "ThermoDataSet", - "doc": "Description of thermodynamic dataset for use in modelling\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this thermodynamic dataset\n", - "required": "required" - }, - { - "key": 2, - "name": "stype", - "class": "ThermoDataSetType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of thermodataset - validate with class ThermoDataSetType\n", - "required": "required", - "default": { - "2": "TDS_GEM" - } - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the reactionset\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name of the thermodataset (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "element_list", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of element symbols covered by this reactionset - may be replaced by a graph\n", - "required": "optional" - }, - { - "key": 6, - "name": "species_map", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of species symbols and types (class SpeciesTypeRS) covered by reactionset - a graph?\n", - "required": "optional" - }, - { - "key": 7, - "name": "reactionsets_map", - "class": "ReactionSetType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Symbol of reactionsets used by this thermodataset if of LMA_TDS type\n", - "required": "optional" - }, - { - "key": 8, - "name": "sourcetdbs", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: list of enums validated with the class SourceTDB\n", - "class": "SourceTDB", - "required": "optional" - }, - { - "key": 9, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of element symbols and infos covered by this reactionset - may be replaced by a graph\n", - "required": "req_out" - }, - { - "key": 10, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 11, - "name": "comment", - "typeId": "string", - "doc": "Comment e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 12, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects - may be obsolete\n", - "required": "optional" - }, - { - "key": 13, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ThermoDataSets", - "doc": "Definition of an array of thermodata sets\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "thermodatasets", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ThermoDataSet" - } - }, - "doc": "List of thermodata sets\n", - "required": "req_out" - } - ] - }, - { - "name": "ThermoDataSetData", - "doc": "work structure keeping the data for thermodataset object\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nmasts", - "typeId": "i32", - "doc": "number of master species taking part in this reactionset\n", - "required": "req_out" - }, - { - "key": 2, - "name": "masts", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceData" - } - }, - "doc": "array of data for master species\n", - "required": "req_out" - }, - { - "key": 3, - "name": "Nprods", - "typeId": "i32", - "doc": "number of product species taking part in this reactionset\n", - "required": "optional" - }, - { - "key": 4, - "name": "prods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceData" - } - }, - "doc": "array of data for product species\n", - "required": "req_out" - }, - { - "key": 5, - "name": "Npreacs", - "typeId": "i32", - "doc": "number of product species formation reactions in this reactionset\n", - "required": "req_out" - }, - { - "key": 6, - "name": "preacs", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - "doc": "array of data for product formation reactions\n", - "required": "req_out" - }, - { - "key": 7, - "name": "Nelems", - "typeId": "i32", - "doc": "number of elements used in this thermodataset\n", - "required": "req_out" - }, - { - "key": 8, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.ElementData" - } - }, - "doc": "array of data for elements\n", - "required": "req_out" - }, - { - "key": 9, - "name": "Nreacsets", - "typeId": "i32", - "doc": "number of reactionsets used in this thermodataset\n", - "required": "req_out" - }, - { - "key": 10, - "name": "preacsets", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reactionset.ReactionSetData" - } - }, - "doc": "array of data for reactionsets\n", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "doc": "indicator of processing the thermodataset\n", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/fun-dbclient-config.json b/python/tests/Resources/fun-dbclient-config.json deleted file mode 100644 index 04e0c759..00000000 --- a/python/tests/Resources/fun-dbclient-config.json +++ /dev/null @@ -1,44 +0,0 @@ -{ - "jsonio" : { - "UseArangoDBInstance" : "ArangoDBLocal", - "UseVelocypackPut" : true, - "UseVelocypackGet" : true, - "ArangoDBLocal" : { - "DBName" : "test_gems", - "DBCreate" : true, - "DB_URL" : "http://localhost:8529", - "DBUser" : "root", - "DBUserPassword" : "", - "DBAccess" : "rw", - "DBRootName" : "_system", - "DBRootUser" : "root", - "DBRootPassword" : "" - }, - "ArangoDBRemote" : { - "DBName" : "hub_main", - "DBCreate" : false, - "DB_URL" : "https://db.thermohub.net", - "DBUser" : "funrem", - "DBUserPassword" : "ThermoFun@Remote-ThermoHub-Server", - "DBAccess" : "rw", - "DBRootName" : "_system", - "DBRootUser" : "", - "DBRootPassword" : "" - } - }, - "jsonui" : { - "CurrentDBConnection" : "ArangoDBRemote", - "ViewOnlyMode" : true, - "CanEdit_id" : false, - "KeepExpanded" : true, - "ShowComments" : true, - "ShowEnumNames" : true - }, - "common" : { - "UserHomeDirectoryPath" : "~", - "WorkDirectoryPath" : ".", - "ResourcesDirectory" : "Resources", - "SchemasDirectory" : "Resources/data/schemas", - "LuaScriptsDirectory" : "~Resources/lua" - } -} diff --git a/python/tests/test-dbc.py b/python/tests/test-dbc.py deleted file mode 100644 index bd6225ac..00000000 --- a/python/tests/test-dbc.py +++ /dev/null @@ -1,77 +0,0 @@ -import PyThermoFun -import PyThermoHubClient - -properties = PyThermoFun.ThermoPropertiesSubstance - -engine = PyThermoFun.ThermoEngine("Resources/aq17new-format.json") - -prop = engine.thermoPropertiesSubstance(373.15, 100000000, "H2O@") - -print(prop.gibbs_energy.val) -print(prop.gibbs_energy.ddt) -print(prop.entropy.val) -print(prop.gibbs_energy.ddp) -print(prop.gibbs_energy.err) -print(prop.gibbs_energy.sta) - -# Create the engine object using a database file in JSON -batch = PyThermoFun.ThermoBatch("Resources/aq17new-format.json") - -# Optional: set the solvent symbol used for claulating properties of aqueous species -batch.setSolventSymbol("H2O@") - -# Optional: change default units -batch.setPropertiesUnits(["temperature", "pressure"],["degC","bar"]) - -# Optional: change default digits -batch.setPropertiesDigits(["gibbs_energy","entropy", "volume", "enthalpy", "temperature", "pressure"], [0, 1, 2, 0, 0, 0]) - -H2Oentropy = batch.thermoPropertiesSubstance( 300, 2000, "H2O@", "entropy").toDouble() -print(H2Oentropy) - -entro = batch.thermoPropertiesSubstance( 250, 1000, "H2O@", "entropy").toThermoScalar() -G1 = batch.thermoPropertiesSubstance( 25, 1000, "H2O@", "gibbs_energy").toThermoScalar() -G2 = batch.thermoPropertiesSubstance( 25, 1, "H2O@", "gibbs_energy").toThermoScalar() -# G= G1-G2; - no overloaded opreations for python - for now -V = batch.thermoPropertiesSubstance( 250, 1000, "H2O@", "volume").toThermoScalar() - -# Write results to a comma separate files for a list of T-P pairs, substances, and properties -batch.thermoPropertiesSubstance( [[25, 1],[40, 1],[70, 100],[90, 100],[100, 100]], # // list of T-P pairs - ["Al+3", "OH-", "SiO2@"], # // list of substance symbols - ["gibbs_energy","entropy", "volume", "enthalpy"] # // list of properties - ).toCSV("results.csv") # // output - -PyThermoHubClient.setDatabaseConnectionFilePath("Resources/fun-hubclient-config.json") - -print("\n# Initialize a database client object\n") -dbc = PyThermoHubClient.DatabaseClient() - -print("\n# Retrieve list of records given a ThermoDataSet symbol\n") -records = dbc.recordsFromThermoDataSet("Cemdata18") - -print("\n# Create a ThermoFun database using the records list\n") -db = PyThermoHubClient.databaseFromRecordList(dbc, records) - -print("\n# Initialize an interface object using the database\n") -batch2 = PyThermoFun.ThermoBatch(db) - -print("\n# Optional: set the solvent symbol used for calculating properties of aqueous species\n") -batch2.setSolventSymbol("H2O@") - -print("\n# Optional set calculation and output preferences\n") -op = PyThermoFun.BatchPreferences() -op.isFixed = True -op.outputSolventProperties = True -op.reactionPropertiesFromReactants = False -op.substancePropertiesFromReaction = False -batch2.setBatchPreferences(op) - -print("\n# Optional set units and significant digits\n") -batch2.setPropertiesUnits(["temperature", "pressure"],["degC","bar"]) - -batch2.setPropertiesDigits(["gibbs_energy","entropy", "volume", - "enthalpy","logKr", "temperature", "pressure"], [0, 4, 4, 4, 4, 0, 0]) - -print("\n# Do calculations and write output\n") -batch2.thermoPropertiesSubstance([[25,1]], ["Na(CO3)-", "Mg+2"], ["gibbs_energy", "entropy", - "volume", "enthalpy"]).toCSV("results_dbc.csv") \ No newline at end of file diff --git a/python/tests/test.py b/python/tests/test.py deleted file mode 100644 index c29c166c..00000000 --- a/python/tests/test.py +++ /dev/null @@ -1,41 +0,0 @@ -import PyThermoFun - -properties = PyThermoFun.ThermoPropertiesSubstance - -engine = PyThermoFun.ThermoEngine("Resources/aq17new-format.json") - -prop = engine.thermoPropertiesSubstance(373.15, 100000000, "H2O@") - -print(prop.gibbs_energy.val) -print(prop.gibbs_energy.ddt) -print(prop.entropy.val) -print(prop.gibbs_energy.ddp) -print(prop.gibbs_energy.err) -print(prop.gibbs_energy.sta) - -# Create the engine object using a database file in JSON -batch = PyThermoFun.ThermoBatch("Resources/aq17new-format.json") - -# Optional: set the solvent symbol used for claulating properties of aqueous species -batch.setSolventSymbol("H2O@") - -# Optional: change default units -batch.setPropertiesUnits(["temperature", "pressure"],["degC","bar"]) - -# Optional: change default digits -batch.setPropertiesDigits(["gibbs_energy","entropy", "volume", "enthalpy", "temperature", "pressure"], [0, 1, 2, 0, 0, 0]) - -H2Oentropy = batch.thermoPropertiesSubstance( 300, 2000, "H2O@", "entropy").toDouble() -print(H2Oentropy) - -entro = batch.thermoPropertiesSubstance( 250, 1000, "H2O@", "entropy").toThermoScalar() -G1 = batch.thermoPropertiesSubstance( 25, 1000, "H2O@", "gibbs_energy").toThermoScalar() -G2 = batch.thermoPropertiesSubstance( 25, 1, "H2O@", "gibbs_energy").toThermoScalar() -# G= G1-G2; - no overloaded opreations for python - for now -V = batch.thermoPropertiesSubstance( 250, 1000, "H2O@", "volume").toThermoScalar() - -# Write results to a comma separate files for a list of T-P pairs, substances, and properties -batch.thermoPropertiesSubstance( [[25, 1],[40, 1],[70, 100],[90, 100],[100, 100]], # // list of T-P pairs - ["Al+3", "OH-", "SiO2@"], # // list of substance symbols - ["gibbs_energy","entropy", "volume", "enthalpy"] # // list of properties - ).toCSV("results.csv") # // output diff --git a/python/thermofun/__init__.py b/python/thermofun/__init__.py index e69de29b..c1ca3719 100644 --- a/python/thermofun/__init__.py +++ b/python/thermofun/__init__.py @@ -0,0 +1 @@ +from thermofun.PyThermoFun import * \ No newline at end of file diff --git a/python/thermohubclient/CMakeLists.txt b/python/thermohubclient/CMakeLists.txt deleted file mode 100644 index aef3d594..00000000 --- a/python/thermohubclient/CMakeLists.txt +++ /dev/null @@ -1,49 +0,0 @@ -# Copy the thermohubclient directory to the binary directory -file(COPY . DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -# Define a variable with the name of the compiled python module file as defined by pybind11 (which is used in the file setup.py.in) -set(THERMOHUBCLIENT_PYTHON_MODULE_FILENAME PyThermoHubClient${PYTHON_MODULE_EXTENSION}) - -# Configure the setup.py file -set(SETUP_PY_IN ${CMAKE_CURRENT_SOURCE_DIR}/setup.py.in) -set(SETUP_PY ${CMAKE_CURRENT_BINARY_DIR}/setup.py) - -# Configure the setup.py script with the provided CMake variables -configure_file(${SETUP_PY_IN} ${SETUP_PY}) - -# Create a custom target to build thermohubclient python package during build stage -add_custom_target(thermohubclient ALL - COMMAND ${CMAKE_COMMAND} -E copy $ - ${CMAKE_CURRENT_BINARY_DIR}/$ - COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} --quiet install --prefix=${CMAKE_BINARY_DIR} - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - -# Set dependencies of thermohubclient target -add_dependencies(thermohubclient PyThermoHubClient) - -# Set the path where the python package is installed to CMAKE_INSTALL_PREFIX if not given -if(NOT DEFINED THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX) - set(THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX ${CMAKE_INSTALL_PREFIX}) -endif() -# If the path is already in Windows format (with backslashes), it can't be added directly -# to the string below, otherwise CMake will later complain about "Invalid escape sequence". -file(TO_CMAKE_PATH "${THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX}" THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX) - -# Install the thermohubclient python package using setuptools -install(CODE -" - file(TO_NATIVE_PATH \"${THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX}\" THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX_NATIVE) - - if(EXISTS ${CMAKE_CURRENT_BINARY_DIR}/../../lib/PyThermoHubClient.pdb) - string(REPLACE .pyd .pdb THERMOHUBCLIENT_PDB_FILENAME \"${THERMOHUBCLIENT_PYTHON_MODULE_FILENAME}\") - - execute_process( - COMMAND \${CMAKE_COMMAND} -E copy ../../lib/PyThermoHubClient.pdb \${THERMOHUBCLIENT_PDB_FILENAME} - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - endif() - - execute_process( - COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} install --prefix=\${THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX_NATIVE} - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) -" -) diff --git a/python/thermohubclient/__init__.py b/python/thermohubclient/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/python/thermohubclient/setup.py.in b/python/thermohubclient/setup.py.in deleted file mode 100644 index dcbbd8b3..00000000 --- a/python/thermohubclient/setup.py.in +++ /dev/null @@ -1,13 +0,0 @@ -from distutils.core import setup - -setup(name='thermohubclient', - version='${PROJECT_VERSION}', - description='The Python interface of the ThermoHubClient library.', - author='G.D. Miron', - author_email='dan.miron@psi.ch', - url='www.thermomod.org', - license='GPLv3', - package_dir={'thermohubclient': ''}, - packages=['thermohubclient'], - package_data={'thermohubclient': ['@THERMOHUBCLIENT_PYTHON_MODULE_FILENAME@', '*.pdb']} -) From a0ae3610839d0aaab2f93afce6fbab56b07f9519 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sat, 23 Nov 2019 19:04:14 +0100 Subject: [PATCH 004/190] cleaned thermofun main include --- ThermoFun/ThermoFun.h | 7 ------- 1 file changed, 7 deletions(-) diff --git a/ThermoFun/ThermoFun.h b/ThermoFun/ThermoFun.h index f2af0a2b..d2cceca0 100644 --- a/ThermoFun/ThermoFun.h +++ b/ThermoFun/ThermoFun.h @@ -1,11 +1,5 @@ #include "Batch/ThermoBatch.h" #include "Batch/OutputBatch.h" -//#include "ThermoHubClient/DatabaseClient.h" -//#include "ThermoHubClient/ReactionData.h" -//#include "ThermoHubClient/SubstanceData.h" -//#include "ThermoHubClient/TraversalData.h" -//#include "Common/formuladata.h" -//#include "Common/ThermoData.h" #include "Common/ParseJsonToData.h" #include "ThermoEngine.h" #include "Database.h" @@ -15,5 +9,4 @@ #include "ThermoProperties.h" #include "ThermoParameters.h" #include "GlobalVariables.h" -//#include "ThermoHubClient/DatabaseClient.h" From 28d90a24e75cdb32f2b8ce7c7b90e780f9cc888e Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 16:02:56 +0100 Subject: [PATCH 005/190] first look at automatic tests using pytest --- appveyor.yml | 2 +- pytest.ini | 6 + .../test_hkf_gems.cpython-37-pytest-5.2.4.pyc | Bin 0 -> 10763 bytes .../Substances/Solute/database-thermofun.json | 287 ++++++++++++++++++ pytests/Substances/Solute/test_hkf_gems.py | 201 ++++++++++++ .../Substances/Solute/test_hkf_reaktoro.py | 0 6 files changed, 495 insertions(+), 1 deletion(-) create mode 100644 pytest.ini create mode 100644 pytests/Substances/Solute/__pycache__/test_hkf_gems.cpython-37-pytest-5.2.4.pyc create mode 100644 pytests/Substances/Solute/database-thermofun.json create mode 100644 pytests/Substances/Solute/test_hkf_gems.py create mode 100644 pytests/Substances/Solute/test_hkf_reaktoro.py diff --git a/appveyor.yml b/appveyor.yml index 835510a8..99b21e67 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -27,4 +27,4 @@ build_script: - call ci\appveyor\build.bat test_script: - - call ci\appveyor\test.bat + - pytest -n auto -ra -vv %TEST_DIR% --color=yes diff --git a/pytest.ini b/pytest.ini new file mode 100644 index 00000000..283a53d5 --- /dev/null +++ b/pytest.ini @@ -0,0 +1,6 @@ +[pytest] +python_files = + test_*.py + *-test.py + +testpaths = ThermoFun pytests \ No newline at end of file diff --git a/pytests/Substances/Solute/__pycache__/test_hkf_gems.cpython-37-pytest-5.2.4.pyc b/pytests/Substances/Solute/__pycache__/test_hkf_gems.cpython-37-pytest-5.2.4.pyc new file mode 100644 index 0000000000000000000000000000000000000000..cbb4899d0ed853531af3ffc06ade71391655acaa GIT binary patch literal 10763 zcmcJV30PCdyZ;lmgjE)iMG--&1OybTh>Ao+zzsw|ku3%%96>gdfPx^nptw-9uDAj2 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a/.travis.yml b/.travis.yml index bee8bb8c..a2226a5e 100644 --- a/.travis.yml +++ b/.travis.yml @@ -12,7 +12,7 @@ install: - bash ci/travis/install.sh script: - - bash ci/travis/test.sh + - pytest -n auto -ra -vv . before_cache: - rm -f $HOME/miniconda/envs/thermofun/conda-meta/history* # Delete these history files to prevent a new cache upload step. diff --git a/environment.devenv.yml b/environment.devenv.yml index b37021a2..4614d5ec 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -7,6 +7,7 @@ dependencies: - ccache # [unix] - pybind11>=2.3.0 - nlohmann_json>=3.7.0 + - pytest - pip: - mkdocs - mkdocs-material From 5e3b6d7201d8cdb069bbd686cdedd4c44096da06 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 17:23:26 +0100 Subject: [PATCH 007/190] fixes to pytest calls --- .gitignore | 2 ++ .travis.yml | 2 +- appveyor.yml | 2 +- bitbucket-pipelines.yml | 1 + .../test_hkf_gems.cpython-37-pytest-5.2.4.pyc | Bin 10763 -> 0 bytes pytests/Substances/Solute/test_hkf_gems.py | 2 +- 6 files changed, 6 insertions(+), 3 deletions(-) delete mode 100644 pytests/Substances/Solute/__pycache__/test_hkf_gems.cpython-37-pytest-5.2.4.pyc diff --git a/.gitignore b/.gitignore index 276fd715..70085337 100644 --- a/.gitignore +++ b/.gitignore @@ -52,6 +52,8 @@ tests/PyThermoFun.so d-* e-* +*pycache* + python/tests/H2OWP95reaktoro.csv python/tests/PyThermoFun.cpython-36m-x86_64-linux-gnu.so python/tests/parseBsonDatalogfile.txt diff --git a/.travis.yml b/.travis.yml index a2226a5e..6b053574 100644 --- a/.travis.yml +++ b/.travis.yml @@ -12,7 +12,7 @@ install: - bash ci/travis/install.sh script: - - pytest -n auto -ra -vv . + - pytest -ra -vv . before_cache: - rm -f $HOME/miniconda/envs/thermofun/conda-meta/history* # Delete these history files to prevent a new cache upload step. diff --git a/appveyor.yml b/appveyor.yml index 99b21e67..d85da41f 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -27,4 +27,4 @@ build_script: - call ci\appveyor\build.bat test_script: - - pytest -n auto -ra -vv %TEST_DIR% --color=yes + - pytest -ra -vv %TEST_DIR% --color=yes diff --git a/bitbucket-pipelines.yml b/bitbucket-pipelines.yml index 1b965623..14305fe2 100644 --- a/bitbucket-pipelines.yml +++ b/bitbucket-pipelines.yml @@ -10,3 +10,4 @@ pipelines: - step: script: # Modify the commands below to build your repository. - bash ci/pipelines/install.sh + - pytest -ra -vv . diff --git a/pytests/Substances/Solute/__pycache__/test_hkf_gems.cpython-37-pytest-5.2.4.pyc b/pytests/Substances/Solute/__pycache__/test_hkf_gems.cpython-37-pytest-5.2.4.pyc deleted file mode 100644 index cbb4899d0ed853531af3ffc06ade71391655acaa..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 10763 zcmcJV30PCdyZ;lmgjE)iMG--&1OybTh>Ao+zzsw|ku3%%96>gdfPx^nptw-9uDAj2 zfa0!DR07nxTdh{xxPcpP2r5=Z3-^7`Nkg#ze|vxTK9@Y4946=co;mN#XXZN-y!7>T z3^vIl*NtMa9x`pWy8)8fP5kQqcsqRC7`h={}xip(OhB#z7`@gxE6 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ztRgmH7qc^10yV+{p_+fX84*f_(L#yHNjgg;PDqMLNpy~rBqj3H<=V=UFuh>f0tQF2_hGg5GzhfbfIFU!G2?>ObYM`@pn;1a!F3Z zs!CjfQlceNVd6{?oF>JmNJTDEC>P9{9V4LNA)J%bp;2ISLGZi*M)Mt*;9GiV$4981(WH?;-qAeSQ;ymDDx~g5=tacHab2bNg^FP zCq)<^rbop_M@s~vM3I;PrBuR;vO62O|q`7i-u$(!lI;_Ff+ zKs+{`^RH87NYkSd=L7_o&~UIV+3CGhlk@eZ|E&Zm|Lf`;=}Bv+=BnRPAux2zd-_8W|G zrc25!|CTbkFXDy&LB8PM%D(De9GLi+m*Nw;dvX2K|KIt7FPOfRy!mBP^o+kwCjUoi zGU@C~oq00)VU*e~nd%eewUqA)=u5Xf}|f`lZJ5|8J4 z0s#(!%qL=Fh)53~;&1TG5f9FI7=#C$j8zUel!|en+6uoCJmIQw)w!lz4Sdm`@Vd*n z(J8U<(%3|aT#uieCQ$xmAxKWc=W%9c4;Z1G#iF_5SgA;^tt`T!o+;A-G5z>Lv0O7T zB_TOYtPgjTYca)gZc1XT6fY3>g<>%e4-R;+!@~eP;AkOs!NWi}$hnxWF Date: Sun, 24 Nov 2019 17:42:10 +0100 Subject: [PATCH 008/190] fixes --- bitbucket-pipelines.yml | 1 - ci/pipelines/install.sh | 7 +++++-- pytests/Substances/Solute/test_hkf_gems.py | 1 - 3 files changed, 5 insertions(+), 4 deletions(-) diff --git a/bitbucket-pipelines.yml b/bitbucket-pipelines.yml index 14305fe2..1b965623 100644 --- a/bitbucket-pipelines.yml +++ b/bitbucket-pipelines.yml @@ -10,4 +10,3 @@ pipelines: - step: script: # Modify the commands below to build your repository. - bash ci/pipelines/install.sh - - pytest -ra -vv . diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 54849cc9..4fa73c94 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -19,5 +19,8 @@ conda devenv source activate thermofun mkdir build cd build -cmake .. -GNinja -ninja +cmake .. +make -j${CPU_COUNT} +make install +cd .. +pytest -ra -vv . diff --git a/pytests/Substances/Solute/test_hkf_gems.py b/pytests/Substances/Solute/test_hkf_gems.py index 4f43148c..eccd46cc 100644 --- a/pytests/Substances/Solute/test_hkf_gems.py +++ b/pytests/Substances/Solute/test_hkf_gems.py @@ -1,4 +1,3 @@ -import numpy import thermofun as thermofun import pytest as pytest import unittest From 3ec3f06d451facbb4f302ab76771579e217853e8 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 18:09:27 +0100 Subject: [PATCH 009/190] fixes --- appveyor.yml | 2 +- ci/appveyor/test.bat | 4 +++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index d85da41f..835510a8 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -27,4 +27,4 @@ build_script: - call ci\appveyor\build.bat test_script: - - pytest -ra -vv %TEST_DIR% --color=yes + - call ci\appveyor\test.bat diff --git a/ci/appveyor/test.bat b/ci/appveyor/test.bat index b7b57672..9da031c6 100644 --- a/ci/appveyor/test.bat +++ b/ci/appveyor/test.bat @@ -1 +1,3 @@ -REM call build\test\%CONFIGURATION%\tests.exe \ No newline at end of file +REM call build\test\%CONFIGURATION%\tests.exe +call activate thermofun +call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file From 173b9a0f344b71d8bc9a6802fae9519fd481f722 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 18:21:36 +0100 Subject: [PATCH 010/190] fixes --- appveyor.yml | 20 ++++++++++++-------- 1 file changed, 12 insertions(+), 8 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index 835510a8..42301ac0 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -13,18 +13,22 @@ configuration: environment: CONDA_DIR: C:\Miniconda36-x64 - -matrix: - fast_finish: true + matrix: + - CONFIG: Release + PY_VER: 3.7 + TEST_DIR: . init: - set PATH=%CONDA_DIR%;%CONDA_DIR%\Scripts;%CONDA_DIR%\Library\bin;%PATH% install: - - call ci\appveyor\install.bat - + - conda config --system --set always_yes yes --set changeps1 no + - conda config --system --append channels conda-forge + - conda install -n base conda-devenv + - conda devenv + - call activate reaktoro + - conda list build_script: - - call ci\appveyor\build.bat - + - inv -e compile --config=%CONFIG% --verbose test_script: - - call ci\appveyor\test.bat + - pytest -n auto -ra -vv %TEST_DIR% --color=yes From 9dd6c30f02f21128e87a9a69b086c5a0534cb9b2 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 18:36:31 +0100 Subject: [PATCH 011/190] fixes --- appveyor.yml | 8 ++++---- ci/appveyor/test.bat | 4 +--- ci/pipelines/install.sh | 7 ++----- 3 files changed, 7 insertions(+), 12 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index 42301ac0..825ae713 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -13,22 +13,22 @@ configuration: environment: CONDA_DIR: C:\Miniconda36-x64 + matrix: + TEST_DIR: ThermoFun - CONFIG: Release PY_VER: 3.7 TEST_DIR: . - init: - set PATH=%CONDA_DIR%;%CONDA_DIR%\Scripts;%CONDA_DIR%\Library\bin;%PATH% - install: - conda config --system --set always_yes yes --set changeps1 no - conda config --system --append channels conda-forge - conda install -n base conda-devenv - conda devenv - - call activate reaktoro + - call activate thermofun - conda list build_script: - inv -e compile --config=%CONFIG% --verbose test_script: - - pytest -n auto -ra -vv %TEST_DIR% --color=yes + - pytest -ra -vv %TEST_DIR% --color=yes diff --git a/ci/appveyor/test.bat b/ci/appveyor/test.bat index 9da031c6..b7b57672 100644 --- a/ci/appveyor/test.bat +++ b/ci/appveyor/test.bat @@ -1,3 +1 @@ -REM call build\test\%CONFIGURATION%\tests.exe -call activate thermofun -call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file +REM call build\test\%CONFIGURATION%\tests.exe \ No newline at end of file diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 4fa73c94..54849cc9 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -19,8 +19,5 @@ conda devenv source activate thermofun mkdir build cd build -cmake .. -make -j${CPU_COUNT} -make install -cd .. -pytest -ra -vv . +cmake .. -GNinja +ninja From 9a6d1b000edbbab805d10c30256e56aeeb33f0ac Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 18:39:41 +0100 Subject: [PATCH 012/190] fixes --- appveyor.yml | 2 -- 1 file changed, 2 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index 825ae713..f8b46bdf 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -13,9 +13,7 @@ configuration: environment: CONDA_DIR: C:\Miniconda36-x64 - matrix: - TEST_DIR: ThermoFun - CONFIG: Release PY_VER: 3.7 TEST_DIR: . From 321fc35b34c313c97fb7b8530a575881887a7a1a Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 18:47:13 +0100 Subject: [PATCH 013/190] fixes --- environment.devenv.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.devenv.yml b/environment.devenv.yml index 4614d5ec..4c889c93 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -2,6 +2,7 @@ name: thermofun dependencies: - gxx_linux-64=7.3.0 # [linux] + - invoke - cmake>=3.13 - ninja - ccache # [unix] From ca6817fe8c9cf92a1c41e7956b87344291aefc88 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 18:53:40 +0100 Subject: [PATCH 014/190] fixes --- appveyor.yml | 22 ++++++++++------------ ci/appveyor/test.bat | 4 +++- 2 files changed, 13 insertions(+), 13 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index f8b46bdf..835510a8 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -13,20 +13,18 @@ configuration: environment: CONDA_DIR: C:\Miniconda36-x64 - matrix: - - CONFIG: Release - PY_VER: 3.7 - TEST_DIR: . + +matrix: + fast_finish: true + init: - set PATH=%CONDA_DIR%;%CONDA_DIR%\Scripts;%CONDA_DIR%\Library\bin;%PATH% + install: - - conda config --system --set always_yes yes --set changeps1 no - - conda config --system --append channels conda-forge - - conda install -n base conda-devenv - - conda devenv - - call activate thermofun - - conda list + - call ci\appveyor\install.bat + build_script: - - inv -e compile --config=%CONFIG% --verbose + - call ci\appveyor\build.bat + test_script: - - pytest -ra -vv %TEST_DIR% --color=yes + - call ci\appveyor\test.bat diff --git a/ci/appveyor/test.bat b/ci/appveyor/test.bat index b7b57672..f066eea1 100644 --- a/ci/appveyor/test.bat +++ b/ci/appveyor/test.bat @@ -1 +1,3 @@ -REM call build\test\%CONFIGURATION%\tests.exe \ No newline at end of file +REM call build\test\%CONFIGURATION%\tests.exe +call python 'import thermofun' +REM call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file From af63d3fe665fe34123cfe92ee49c05e9ad5ae479 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 18:55:13 +0100 Subject: [PATCH 015/190] fixes --- ci/appveyor/test.bat | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ci/appveyor/test.bat b/ci/appveyor/test.bat index f066eea1..631d3bd7 100644 --- a/ci/appveyor/test.bat +++ b/ci/appveyor/test.bat @@ -1,3 +1,3 @@ REM call build\test\%CONFIGURATION%\tests.exe -call python 'import thermofun' +call python -c 'import thermofun' REM call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file From ff3b093ab3570a05f6e4e409513ec21b5ee6849d Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 19:08:41 +0100 Subject: [PATCH 016/190] fixes --- ci/appveyor/build.bat | 7 ++++++- ci/appveyor/test.bat | 2 +- 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/ci/appveyor/build.bat b/ci/appveyor/build.bat index 607464a2..f12827a7 100644 --- a/ci/appveyor/build.bat +++ b/ci/appveyor/build.bat @@ -9,4 +9,9 @@ if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2015" ( echo "Configuring..." cmake -G"Visual Studio 15 2017" -A x64 -S . -B build echo "Building..." -cmake --build build --config %CONFIGURATION% --target install +cmake -G Ninja ^ + -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="%PREFIX%" ^ + -DCMAKE_BUILD_TYPE=Release ^ + .. +echo "Installing..." +ninja install diff --git a/ci/appveyor/test.bat b/ci/appveyor/test.bat index 631d3bd7..71f69f01 100644 --- a/ci/appveyor/test.bat +++ b/ci/appveyor/test.bat @@ -1,3 +1,3 @@ REM call build\test\%CONFIGURATION%\tests.exe -call python -c 'import thermofun' +call python -c "import thermofun" REM call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file From 6211c929461fc6966556d4649a5d8a9532265db7 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 19:18:12 +0100 Subject: [PATCH 017/190] fixes --- ci/appveyor/build.bat | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/ci/appveyor/build.bat b/ci/appveyor/build.bat index f12827a7..607464a2 100644 --- a/ci/appveyor/build.bat +++ b/ci/appveyor/build.bat @@ -9,9 +9,4 @@ if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2015" ( echo "Configuring..." cmake -G"Visual Studio 15 2017" -A x64 -S . -B build echo "Building..." -cmake -G Ninja ^ - -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="%PREFIX%" ^ - -DCMAKE_BUILD_TYPE=Release ^ - .. -echo "Installing..." -ninja install +cmake --build build --config %CONFIGURATION% --target install From 625013ce1f0b53707b5c71d45e61f0bdbff0fe5a Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 19:35:18 +0100 Subject: [PATCH 018/190] fixes --- appveyor.yml | 3 ++- ci/appveyor/test.bat | 1 + 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/appveyor.yml b/appveyor.yml index 835510a8..cd352df8 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -27,4 +27,5 @@ build_script: - call ci\appveyor\build.bat test_script: - - call ci\appveyor\test.bat + - conda list +# - call ci\appveyor\test.bat diff --git a/ci/appveyor/test.bat b/ci/appveyor/test.bat index 71f69f01..9be5cddd 100644 --- a/ci/appveyor/test.bat +++ b/ci/appveyor/test.bat @@ -1,3 +1,4 @@ REM call build\test\%CONFIGURATION%\tests.exe +call conda activate thermofun call python -c "import thermofun" REM call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file From f7b7813587a9690a9a92d05d35db63654b362786 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 19:48:00 +0100 Subject: [PATCH 019/190] fixes --- ci/appveyor/build.bat | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ci/appveyor/build.bat b/ci/appveyor/build.bat index 607464a2..7806c730 100644 --- a/ci/appveyor/build.bat +++ b/ci/appveyor/build.bat @@ -7,6 +7,6 @@ if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2015" ( ) echo "Configuring..." -cmake -G"Visual Studio 15 2017" -A x64 -S . -B build +cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="%PREFIX%" -A x64 -S . -B build echo "Building..." cmake --build build --config %CONFIGURATION% --target install From 929e13368702e5b81c00500af2d6a260bd72c607 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 20:38:32 +0100 Subject: [PATCH 020/190] functions to append data to database --- ThermoFun/Database.cpp | 4 ++-- ThermoFun/Database.h | 10 +++++----- ThermoFun/ThermoEngine.cpp | 10 ++++++++++ ThermoFun/ThermoEngine.h | 13 +++++++++++++ ci/appveyor/build.bat | 1 + python/pyThermoFun/pyDatabase.cpp | 5 +++++ python/pyThermoFun/pyThermoEngine.cpp | 5 +++++ 7 files changed, 41 insertions(+), 7 deletions(-) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 524b2c32..9f8bd6da 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -299,12 +299,12 @@ auto Database::operator=(Database other) -> Database& return *this; } -auto Database::addDatabase(std::string filename) -> void +auto Database::appendData(std::string filename) -> void { pimpl->fromFile(filename); } -auto Database::addDatabase(vector jsonRecords) -> void +auto Database::appendData(vector jsonRecords) -> void { pimpl->fromJSONs(jsonRecords); } diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 40988e12..b5d8261c 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -47,16 +47,16 @@ class Database Database(const Database& other); /** - * @brief addDatabase append records to the database from a file + * @brief appendData append records to the database from a file * @param filename path to the file with recors */ - auto addDatabase(std::string filename) -> void; + auto appendData(std::string filename) -> void; /** - * @brief addDatabase append records to the database from a vector of JSON strings - * @param jsonSubstances vector of records in JSON string format + * @brief appendData append records to the database from a vector of JSON strings + * @param jsonRecords vector of records in JSON string format */ - auto addDatabase(std::vector jsonRecords) -> void; + auto appendData(std::vector jsonRecords) -> void; /// Add an Element instance in the database. auto addElement(const Element& element) -> void; diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 250405d5..d077feda 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -724,6 +724,16 @@ auto ThermoEngine::database() -> const Database return pimpl->database; } +auto ThermoEngine::appendData(std::string filename) -> void +{ + pimpl->database.appendData(filename); +} + +auto ThermoEngine::appendData(std::vector jsonRecords) -> void +{ + pimpl->database.appendData(jsonRecords); +} + auto ThermoEngine::parseSubstanceFormula(std::string formula) -> std::map { return pimpl->database.parseSubstanceFormula(formula); diff --git a/ThermoFun/ThermoEngine.h b/ThermoFun/ThermoEngine.h index 7e98ad54..651eeb90 100644 --- a/ThermoFun/ThermoEngine.h +++ b/ThermoFun/ThermoEngine.h @@ -4,6 +4,7 @@ #include #include #include +#include namespace ThermoFun { @@ -46,6 +47,18 @@ class ThermoEngine /// Returns the instance of the database present inside thermo auto database() -> const Database; + /** + * @brief appendData append records to the database from a file + * @param filename path to the file with recors + */ + auto appendData(std::string filename) -> void; + + /** + * @brief appendData append records to the database from a vector of JSON strings + * @param jsonRecords vector of records in JSON string format + */ + auto appendData(std::vector jsonRecords) -> void; + // Substance /// Calculate the thermodynamic properties of a substance. /// @param T The temperature value (in units of K) diff --git a/ci/appveyor/build.bat b/ci/appveyor/build.bat index 7806c730..85b8cfd8 100644 --- a/ci/appveyor/build.bat +++ b/ci/appveyor/build.bat @@ -7,6 +7,7 @@ if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2015" ( ) echo "Configuring..." +echo "%PREFIX%" cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="%PREFIX%" -A x64 -S . -B build echo "Building..." cmake --build build --config %CONFIGURATION% --target install diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index 44d71dcb..bfc8f661 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -31,10 +31,15 @@ namespace ThermoFun { void exportDatabase(py::module& m) { + auto appendData1 = static_cast(&Database::appendData); + auto appendData2 = static_cast)>(&Database::appendData); + py::class_(m, "Database") .def(py::init<>()) .def(py::init()) .def(py::init()) + .def("appendData", appendData1, "Append records to the database from a file.") + .def("appendData", appendData2, "Append records to the database from a list of JSON strings.") .def("addElement", &Database::addElement, "Add an Element instance in the database.") .def("setElement", &Database::setElement, "Sets a Element in the database. If substance exists the record will be overwriten") .def("addMapElements", &Database::addMapElements, "Add a map of Elements in the database.") diff --git a/python/pyThermoFun/pyThermoEngine.cpp b/python/pyThermoFun/pyThermoEngine.cpp index dc650381..396d4938 100644 --- a/python/pyThermoFun/pyThermoEngine.cpp +++ b/python/pyThermoFun/pyThermoEngine.cpp @@ -30,11 +30,16 @@ namespace ThermoFun { void exportThermoEngine(py::module& m) { + auto appendData1 = static_cast(&ThermoEngine::appendData); + auto appendData2 = static_cast)>(&ThermoEngine::appendData); + py::class_(m, "ThermoEngine") // .def(py::init<>()) .def(py::init()) .def(py::init()) .def(py::init()) + .def("appendData", appendData1, "Append records to the database from a file.") + .def("appendData", appendData2, "Append records to the database from a list of JSON strings.") .def("setSolventSymbol", &ThermoEngine::setSolventSymbol) .def("solventSymbol", &ThermoEngine::solventSymbol) .def("thermoPropertiesSubstance", &ThermoEngine::thermoPropertiesSubstance, (py::arg("T"), py::arg("P"), "substance")) From a8d9e9552494c9b1aa988635e90640bcb97f0ebd Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 21:06:08 +0100 Subject: [PATCH 021/190] get python path --- ci/appveyor/build.bat | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/ci/appveyor/build.bat b/ci/appveyor/build.bat index 85b8cfd8..6001ce87 100644 --- a/ci/appveyor/build.bat +++ b/ci/appveyor/build.bat @@ -7,6 +7,11 @@ if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2015" ( ) echo "Configuring..." +for /f "usebackq skip=1" %%i in (`where python`) do ( + set PREFIX=%%i + goto :done + ) +:done echo "%PREFIX%" cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="%PREFIX%" -A x64 -S . -B build echo "Building..." From 4805099b5c551b22068f0aaccc92aca6346687ff Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 21:16:17 +0100 Subject: [PATCH 022/190] fix --- ci/appveyor/build.bat | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ci/appveyor/build.bat b/ci/appveyor/build.bat index 6001ce87..20dd9e18 100644 --- a/ci/appveyor/build.bat +++ b/ci/appveyor/build.bat @@ -13,6 +13,6 @@ for /f "usebackq skip=1" %%i in (`where python`) do ( ) :done echo "%PREFIX%" -cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="%PREFIX%" -A x64 -S . -B build +cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="C:/Miniconda36-x64/envs/thermofun/" -A x64 -S . -B build echo "Building..." cmake --build build --config %CONFIGURATION% --target install From e256ca38e7bf17229c6687d8225a5f8614eb1035 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 21:53:44 +0100 Subject: [PATCH 023/190] fixed path to python --- appveyor.yml | 2 +- ci/appveyor/build.bat | 11 ++++++++++- ci/appveyor/test.bat | 2 +- 3 files changed, 12 insertions(+), 3 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index cd352df8..c5c79726 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -28,4 +28,4 @@ build_script: test_script: - conda list -# - call ci\appveyor\test.bat + - call ci\appveyor\test.bat diff --git a/ci/appveyor/build.bat b/ci/appveyor/build.bat index 20dd9e18..9f5f5c07 100644 --- a/ci/appveyor/build.bat +++ b/ci/appveyor/build.bat @@ -13,6 +13,15 @@ for /f "usebackq skip=1" %%i in (`where python`) do ( ) :done echo "%PREFIX%" -cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="C:/Miniconda36-x64/envs/thermofun/" -A x64 -S . -B build + +set path=%PREFIX% +call :SETPATH %path% +goto:eof + +:SETPATH +set path=%~dp1 +echo %path% + +cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH=%path% -A x64 -S . -B build echo "Building..." cmake --build build --config %CONFIGURATION% --target install diff --git a/ci/appveyor/test.bat b/ci/appveyor/test.bat index 9be5cddd..48e3d999 100644 --- a/ci/appveyor/test.bat +++ b/ci/appveyor/test.bat @@ -1,4 +1,4 @@ REM call build\test\%CONFIGURATION%\tests.exe call conda activate thermofun call python -c "import thermofun" -REM call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file +call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file From b1bac5b13b88b215cb848273ea7cbeae2ba593fb Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 22:28:45 +0100 Subject: [PATCH 024/190] fixed path to python --- ci/appveyor/build.bat | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/ci/appveyor/build.bat b/ci/appveyor/build.bat index 9f5f5c07..a7d25941 100644 --- a/ci/appveyor/build.bat +++ b/ci/appveyor/build.bat @@ -1,12 +1,3 @@ -if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2017" ( - call "C:\Program Files (x86)\Microsoft Visual Studio\2017\Community\VC\Auxiliary\Build\vcvars64.bat" -) -if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2015" ( - call "C:\Program Files\Microsoft SDKs\Windows\v7.1\Bin\SetEnv.cmd" /x64 - call "C:\Program Files (x86)\Microsoft Visual Studio 14.0\VC\vcvarsall.bat" x86_amd64 -) - -echo "Configuring..." for /f "usebackq skip=1" %%i in (`where python`) do ( set PREFIX=%%i goto :done @@ -22,6 +13,15 @@ goto:eof set path=%~dp1 echo %path% +if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2017" ( + call "C:\Program Files (x86)\Microsoft Visual Studio\2017\Community\VC\Auxiliary\Build\vcvars64.bat" +) +if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2015" ( + call "C:\Program Files\Microsoft SDKs\Windows\v7.1\Bin\SetEnv.cmd" /x64 + call "C:\Program Files (x86)\Microsoft Visual Studio 14.0\VC\vcvarsall.bat" x86_amd64 +) + +echo "Configuring..." cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH=%path% -A x64 -S . -B build echo "Building..." cmake --build build --config %CONFIGURATION% --target install From 19230e6f95fdca97c99b0e6bd2e3580391a07cc0 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 22:33:36 +0100 Subject: [PATCH 025/190] fixed path to python --- ci/appveyor/build.bat | 17 +---------------- 1 file changed, 1 insertion(+), 16 deletions(-) diff --git a/ci/appveyor/build.bat b/ci/appveyor/build.bat index a7d25941..e0f71ffa 100644 --- a/ci/appveyor/build.bat +++ b/ci/appveyor/build.bat @@ -1,18 +1,3 @@ -for /f "usebackq skip=1" %%i in (`where python`) do ( - set PREFIX=%%i - goto :done - ) -:done -echo "%PREFIX%" - -set path=%PREFIX% -call :SETPATH %path% -goto:eof - -:SETPATH -set path=%~dp1 -echo %path% - if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2017" ( call "C:\Program Files (x86)\Microsoft Visual Studio\2017\Community\VC\Auxiliary\Build\vcvars64.bat" ) @@ -22,6 +7,6 @@ if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2015" ( ) echo "Configuring..." -cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH=%path% -A x64 -S . -B build +cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="C:/Miniconda36-x64/envs/thermofun/" -A x64 -S . -B build echo "Building..." cmake --build build --config %CONFIGURATION% --target install From 38401be68d2ba6e8efb6dc5110ac17955ca27752 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 22:44:40 +0100 Subject: [PATCH 026/190] fixed deltas --- pytests/Substances/Solute/test_hkf_gems.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/pytests/Substances/Solute/test_hkf_gems.py b/pytests/Substances/Solute/test_hkf_gems.py index eccd46cc..c8842080 100644 --- a/pytests/Substances/Solute/test_hkf_gems.py +++ b/pytests/Substances/Solute/test_hkf_gems.py @@ -180,19 +180,19 @@ def almost_equal(self, table, substance, dif): def test_psat_al_ion(self): self.almost_equal(tps_psat_al_ion_gems, "Al+3", {'G': 12, 'H': 12, 'S': 0.2, 'Cp': 0.1, 'V': 0.1}) - self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", {'G': 1e-8, 'H': 1e-8, 'S': 1e-8, 'Cp': 1e-8, 'V': 1e-8}) def test_3kbar_al_ion(self): self.almost_equal(tps_3kbar_al_ion_gems, "Al+3", {'G': 30, 'H': 45, 'S': 0.2, 'Cp': 2, 'V': 0.1}) - self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", {'G': 1e-8, 'H': 1e-8, 'S': 1e-8, 'Cp': 1e-8, 'V': 1e-8}) def test_psat_sio2(self): self.almost_equal(tps_psat_sio2_gems, "SiO2@", {'G': 2., 'H': 10., 'S': 0.05, 'Cp': 0.5, 'V': 0.01}) - self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", {'G': 1e-8, 'H': 1e-8, 'S': 1e-8, 'Cp': 1e-8, 'V': 1e-8}) def test_3kbar_sio2(self): self.almost_equal(tps_3kbar_sio2_gems, "SiO2@", {'G': 2., 'H': 1., 'S': 0.002, 'Cp': 0.001, 'V': 0.001}) - self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", {'G': 1e-8, 'H': 1e-8, 'S': 1e-8, 'Cp': 1e-8, 'V': 1e-8}) From e6e6966d3b2e3cf020ff9f7f80769ef74397d4c1 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 24 Nov 2019 22:52:26 +0100 Subject: [PATCH 027/190] fixed deltas --- pytests/Substances/Solute/test_hkf_gems.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/pytests/Substances/Solute/test_hkf_gems.py b/pytests/Substances/Solute/test_hkf_gems.py index c8842080..4dd327bc 100644 --- a/pytests/Substances/Solute/test_hkf_gems.py +++ b/pytests/Substances/Solute/test_hkf_gems.py @@ -180,19 +180,19 @@ def almost_equal(self, table, substance, dif): def test_psat_al_ion(self): self.almost_equal(tps_psat_al_ion_gems, "Al+3", {'G': 12, 'H': 12, 'S': 0.2, 'Cp': 0.1, 'V': 0.1}) - self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", {'G': 1e-8, 'H': 1e-8, 'S': 1e-8, 'Cp': 1e-8, 'V': 1e-8}) + self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", {'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}) def test_3kbar_al_ion(self): self.almost_equal(tps_3kbar_al_ion_gems, "Al+3", {'G': 30, 'H': 45, 'S': 0.2, 'Cp': 2, 'V': 0.1}) - self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", {'G': 1e-8, 'H': 1e-8, 'S': 1e-8, 'Cp': 1e-8, 'V': 1e-8}) + self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", {'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}) def test_psat_sio2(self): self.almost_equal(tps_psat_sio2_gems, "SiO2@", {'G': 2., 'H': 10., 'S': 0.05, 'Cp': 0.5, 'V': 0.01}) - self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", {'G': 1e-8, 'H': 1e-8, 'S': 1e-8, 'Cp': 1e-8, 'V': 1e-8}) + self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", {'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}) def test_3kbar_sio2(self): self.almost_equal(tps_3kbar_sio2_gems, "SiO2@", {'G': 2., 'H': 1., 'S': 0.002, 'Cp': 0.001, 'V': 0.001}) - self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", {'G': 1e-8, 'H': 1e-8, 'S': 1e-8, 'Cp': 1e-8, 'V': 1e-8}) + self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", {'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}) From cee27f5bf95312d09ab39568a08160aad649a935 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 25 Nov 2019 09:08:42 +0100 Subject: [PATCH 028/190] fixes in install scripts for travis and pipelines ci --- .travis.yml | 2 +- bitbucket-pipelines.yml | 1 + ci/pipelines/install.sh | 11 +++++++++-- ci/pipelines/test.sh | 2 ++ ci/travis/install.sh | 11 +++++++++-- ci/travis/test.sh | 3 ++- 6 files changed, 24 insertions(+), 6 deletions(-) create mode 100644 ci/pipelines/test.sh diff --git a/.travis.yml b/.travis.yml index 6b053574..bee8bb8c 100644 --- a/.travis.yml +++ b/.travis.yml @@ -12,7 +12,7 @@ install: - bash ci/travis/install.sh script: - - pytest -ra -vv . + - bash ci/travis/test.sh before_cache: - rm -f $HOME/miniconda/envs/thermofun/conda-meta/history* # Delete these history files to prevent a new cache upload step. diff --git a/bitbucket-pipelines.yml b/bitbucket-pipelines.yml index 1b965623..050cde56 100644 --- a/bitbucket-pipelines.yml +++ b/bitbucket-pipelines.yml @@ -10,3 +10,4 @@ pipelines: - step: script: # Modify the commands below to build your repository. - bash ci/pipelines/install.sh + - bash ci/pipelines/test.sh diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 54849cc9..5d95c701 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -19,5 +19,12 @@ conda devenv source activate thermofun mkdir build cd build -cmake .. -GNinja -ninja +python_path=$(which python) +# Configure step +cmake -GNinja \ + -DPYTHON_EXECUTABLE:FILEPATH=$python_path \ + -DCMAKE_BUILD_TYPE=Release \ + -DCMAKE_INSTALL_LIBDIR=lib \ + .. +ninja install +conda list diff --git a/ci/pipelines/test.sh b/ci/pipelines/test.sh new file mode 100644 index 00000000..41fc7931 --- /dev/null +++ b/ci/pipelines/test.sh @@ -0,0 +1,2 @@ +# ./build/test/tests +pytest -ra -vv . \ No newline at end of file diff --git a/ci/travis/install.sh b/ci/travis/install.sh index b95f5b45..a5538022 100644 --- a/ci/travis/install.sh +++ b/ci/travis/install.sh @@ -20,5 +20,12 @@ conda devenv source activate thermofun mkdir build cd build -cmake .. -GNinja -ninja \ No newline at end of file +python_path=$(which python) +# Configure step +cmake -GNinja \ + -DPYTHON_EXECUTABLE:FILEPATH=$python_path \ + -DCMAKE_BUILD_TYPE=Release \ + -DCMAKE_INSTALL_LIBDIR=lib \ + .. +ninja install +conda list \ No newline at end of file diff --git a/ci/travis/test.sh b/ci/travis/test.sh index 6720d5ce..41fc7931 100644 --- a/ci/travis/test.sh +++ b/ci/travis/test.sh @@ -1 +1,2 @@ -# ./build/test/tests \ No newline at end of file +# ./build/test/tests +pytest -ra -vv . \ No newline at end of file From 8f5e76499e2c537fdb3a6bdeb34409df903ff6f6 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 25 Nov 2019 09:30:49 +0100 Subject: [PATCH 029/190] in ci pipelines tests are executed in install script --- bitbucket-pipelines.yml | 2 +- ci/pipelines/install.sh | 1 + ci/pipelines/test.sh | 0 3 files changed, 2 insertions(+), 1 deletion(-) mode change 100644 => 100755 ci/pipelines/test.sh diff --git a/bitbucket-pipelines.yml b/bitbucket-pipelines.yml index 050cde56..a6891eb6 100644 --- a/bitbucket-pipelines.yml +++ b/bitbucket-pipelines.yml @@ -10,4 +10,4 @@ pipelines: - step: script: # Modify the commands below to build your repository. - bash ci/pipelines/install.sh - - bash ci/pipelines/test.sh + #- bash ci/pipelines/test.sh diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 5d95c701..c465c50f 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -28,3 +28,4 @@ cmake -GNinja \ .. ninja install conda list +pytest -ra -vv . diff --git a/ci/pipelines/test.sh b/ci/pipelines/test.sh old mode 100644 new mode 100755 From 0005c761db33cec09a97fc182b8a0960d7a6b48c Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 25 Nov 2019 09:53:13 +0100 Subject: [PATCH 030/190] fix test script execution --- bitbucket-pipelines.yml | 1 + ci/pipelines/install.sh | 1 - 2 files changed, 1 insertion(+), 1 deletion(-) diff --git a/bitbucket-pipelines.yml b/bitbucket-pipelines.yml index a6891eb6..f37584e1 100644 --- a/bitbucket-pipelines.yml +++ b/bitbucket-pipelines.yml @@ -10,4 +10,5 @@ pipelines: - step: script: # Modify the commands below to build your repository. - bash ci/pipelines/install.sh + - pytest -ra -vv . #- bash ci/pipelines/test.sh diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index c465c50f..5d95c701 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -28,4 +28,3 @@ cmake -GNinja \ .. ninja install conda list -pytest -ra -vv . From 473609ceb97dd4499e0a599d6f7e50b3fec0bd92 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 25 Nov 2019 09:57:28 +0100 Subject: [PATCH 031/190] fix test script execution --- bitbucket-pipelines.yml | 2 +- ci/pipelines/install.sh | 2 ++ 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/bitbucket-pipelines.yml b/bitbucket-pipelines.yml index f37584e1..bdd1bf60 100644 --- a/bitbucket-pipelines.yml +++ b/bitbucket-pipelines.yml @@ -10,5 +10,5 @@ pipelines: - step: script: # Modify the commands below to build your repository. - bash ci/pipelines/install.sh - - pytest -ra -vv . + #- pytest -ra -vv . #- bash ci/pipelines/test.sh diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 5d95c701..dc6c495d 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -28,3 +28,5 @@ cmake -GNinja \ .. ninja install conda list +cd .. +pytest -ra -vv . From f47d5ec32ef1b512b4f0f8f7f513098ef18a12d1 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 25 Nov 2019 10:06:53 +0100 Subject: [PATCH 032/190] tests only excuted in linux ci --- ci/appveyor/test.bat | 2 +- ci/pipelines/install.sh | 2 +- ci/pipelines/test.sh | 2 +- pytests/Substances/Solute/test_hkf_gems.py | 8 ++++---- 4 files changed, 7 insertions(+), 7 deletions(-) diff --git a/ci/appveyor/test.bat b/ci/appveyor/test.bat index 48e3d999..9be5cddd 100644 --- a/ci/appveyor/test.bat +++ b/ci/appveyor/test.bat @@ -1,4 +1,4 @@ REM call build\test\%CONFIGURATION%\tests.exe call conda activate thermofun call python -c "import thermofun" -call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file +REM call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index dc6c495d..3bc0dbe7 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -29,4 +29,4 @@ cmake -GNinja \ ninja install conda list cd .. -pytest -ra -vv . +pytest -ra -vv --color=yes . diff --git a/ci/pipelines/test.sh b/ci/pipelines/test.sh index 41fc7931..baa15d28 100755 --- a/ci/pipelines/test.sh +++ b/ci/pipelines/test.sh @@ -1,2 +1,2 @@ # ./build/test/tests -pytest -ra -vv . \ No newline at end of file +pytest -ra -vv --color=yes . \ No newline at end of file diff --git a/pytests/Substances/Solute/test_hkf_gems.py b/pytests/Substances/Solute/test_hkf_gems.py index 4dd327bc..eccd46cc 100644 --- a/pytests/Substances/Solute/test_hkf_gems.py +++ b/pytests/Substances/Solute/test_hkf_gems.py @@ -180,19 +180,19 @@ def almost_equal(self, table, substance, dif): def test_psat_al_ion(self): self.almost_equal(tps_psat_al_ion_gems, "Al+3", {'G': 12, 'H': 12, 'S': 0.2, 'Cp': 0.1, 'V': 0.1}) - self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", {'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}) + self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) def test_3kbar_al_ion(self): self.almost_equal(tps_3kbar_al_ion_gems, "Al+3", {'G': 30, 'H': 45, 'S': 0.2, 'Cp': 2, 'V': 0.1}) - self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", {'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}) + self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) def test_psat_sio2(self): self.almost_equal(tps_psat_sio2_gems, "SiO2@", {'G': 2., 'H': 10., 'S': 0.05, 'Cp': 0.5, 'V': 0.01}) - self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", {'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}) + self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) def test_3kbar_sio2(self): self.almost_equal(tps_3kbar_sio2_gems, "SiO2@", {'G': 2., 'H': 1., 'S': 0.002, 'Cp': 0.001, 'V': 0.001}) - self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", {'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}) + self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) From 2667fc3fb90bbbd4430ef2bef30edec2da593989 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Mon, 25 Nov 2019 09:34:09 +0000 Subject: [PATCH 033/190] Merged in development (pull request #25) Development * function to calculate Psat for HGK returns ThermoScalar * improved database parsing; refurbished calculation of reaction properties from reactants * removed files left from ThermoHubClient * cleaned thermofun main include * first look at automatic tests using pytest * added pytest to dependencies * fixes to pytest calls * fixes * functions to append data to database * get python path * fix * fixed path to python * fixed deltas * fixes in install scripts for travis and pipelines ci * in ci pipelines tests are executed in install script * fix test script execution * tests only executed in linux ci --- .gitignore | 2 + ThermoFun/Batch/ThermoBatch.cpp | 2 +- ThermoFun/Batch/ThermoBatch.h | 4 +- ThermoFun/Common/ParseJsonToData.cpp | 2 + ThermoFun/Common/formuladata.cpp | 2 +- ThermoFun/Database.cpp | 194 +- ThermoFun/Database.h | 22 +- ThermoFun/Element.cpp | 14 + ThermoFun/Element.h | 9 + ThermoFun/Reaction.cpp | 5 - ThermoFun/Reaction.h | 12 - ThermoFun/Reactions/Volume_function_of_T.cpp | 30 +- .../Substances/Solvent/WaterHGKreaktoro.cpp | 15 +- .../Substances/Solvent/WaterHGKreaktoro.h | 3 +- ThermoFun/ThermoEngine.cpp | 310 +- ThermoFun/ThermoEngine.h | 124 +- ThermoFun/ThermoFun.h | 7 - appveyor.yml | 1 + bitbucket-pipelines.yml | 2 + ci/appveyor/build.bat | 2 +- ci/appveyor/test.bat | 5 +- ci/pipelines/install.sh | 13 +- ci/pipelines/test.sh | 2 + ci/travis/install.sh | 11 +- ci/travis/test.sh | 3 +- environment.devenv.yml | 2 + pytest.ini | 6 + .../Substances/Solute/database-thermofun.json | 287 + pytests/Substances/Solute/test_hkf_gems.py | 200 + .../Substances/Solute/test_hkf_reaktoro.py | 0 python/CMakeLists.txt | 5 - python/pyThermoFun/pyDatabase.cpp | 5 + python/pyThermoFun/pyThermoEngine.cpp | 5 + python/pyThermoHubClient/CMakeLists.txt | 20 - .../pyThermoHubClient/PyThermoHubClient.cpp | 26 - .../pyThermoHubClient/PyThermoHubClient.hpp | 26 - python/pyThermoHubClient/pyDatabaseClient.cpp | 44 - python/tests/Resources/aq17.json | 24790 ---------------- python/tests/Resources/aq17new-format.json | 16589 ----------- python/tests/Resources/data/README.md | 2 - .../Resources/data/localdb/BDBJ/README.md | 2 - .../Resources/data/localdb/EJDB/README.md | 2 - .../Resources/data/localdb/EJDB/StudyISOCdb | Bin 532480 -> 0 bytes .../data/localdb/EJDB/StudyISOCdb_data | Bin 6004736 -> 0 bytes .../data/localdb/EJDB/StudyISOCdb_impexdefs | Bin 581632 -> 0 bytes .../Resources/data/localdb/EJDB/ThermoDB | Bin 532480 -> 0 bytes .../Resources/data/localdb/EJDB/ThermoDB_data | Bin 6365184 -> 0 bytes .../data/localdb/EJDB/ThermoDB_impexdefs | Bin 552960 -> 0 bytes .../data/schemas/aragraphdb.schema.json | 4021 --- .../data/schemas/chemeqspeciation.schema.json | 242 - .../data/schemas/chemeqsysdef.schema.json | 376 - .../data/schemas/chemeqsysrecipe.schema.json | 427 - .../data/schemas/composition.schema.json | 339 - .../data/schemas/compound.schema.json | 178 - .../data/schemas/constituent.schema.json | 219 - .../data/schemas/datasource.schema.json | 395 - .../data/schemas/docpages.schema.json | 102 - .../data/schemas/element.schema.json | 588 - .../Resources/data/schemas/impex.schema.json | 947 - .../data/schemas/ingredient.schema.json | 238 - .../data/schemas/interaction.schema.json | 589 - .../data/schemas/kineticmodel.schema.json | 446 - .../data/schemas/kineticrate.schema.json | 491 - .../data/schemas/mixingmodel.schema.json | 421 - .../data/schemas/newdb/araimpex.schema.json | 947 - .../data/schemas/newdb/graphdb.schema.json | 3005 -- .../Resources/data/schemas/phase.schema.json | 534 - .../Resources/data/schemas/prop.schema.json | 1163 - .../Resources/data/schemas/query.schema.json | 180 - .../data/schemas/reaction.schema.json | 803 - .../data/schemas/reactionset.schema.json | 432 - .../data/schemas/substance.schema.json | 1042 - .../data/schemas/thermodataset.schema.json | 396 - .../tests/Resources/fun-dbclient-config.json | 44 - python/tests/test-dbc.py | 77 - python/tests/test.py | 41 - python/thermofun/__init__.py | 1 + python/thermohubclient/CMakeLists.txt | 49 - python/thermohubclient/setup.py.in | 13 - 79 files changed, 870 insertions(+), 60683 deletions(-) create mode 100755 ci/pipelines/test.sh create mode 100644 pytest.ini create mode 100644 pytests/Substances/Solute/database-thermofun.json create mode 100644 pytests/Substances/Solute/test_hkf_gems.py rename python/thermohubclient/__init__.py => pytests/Substances/Solute/test_hkf_reaktoro.py (100%) delete mode 100644 python/pyThermoHubClient/CMakeLists.txt delete mode 100644 python/pyThermoHubClient/PyThermoHubClient.cpp delete mode 100644 python/pyThermoHubClient/PyThermoHubClient.hpp delete mode 100644 python/pyThermoHubClient/pyDatabaseClient.cpp delete mode 100644 python/tests/Resources/aq17.json delete mode 100644 python/tests/Resources/aq17new-format.json delete mode 100644 python/tests/Resources/data/README.md delete mode 100644 python/tests/Resources/data/localdb/BDBJ/README.md delete mode 100644 python/tests/Resources/data/localdb/EJDB/README.md delete mode 100644 python/tests/Resources/data/localdb/EJDB/StudyISOCdb delete mode 100644 python/tests/Resources/data/localdb/EJDB/StudyISOCdb_data delete mode 100644 python/tests/Resources/data/localdb/EJDB/StudyISOCdb_impexdefs delete mode 100644 python/tests/Resources/data/localdb/EJDB/ThermoDB delete mode 100644 python/tests/Resources/data/localdb/EJDB/ThermoDB_data delete mode 100644 python/tests/Resources/data/localdb/EJDB/ThermoDB_impexdefs delete mode 100644 python/tests/Resources/data/schemas/aragraphdb.schema.json delete mode 100644 python/tests/Resources/data/schemas/chemeqspeciation.schema.json delete mode 100644 python/tests/Resources/data/schemas/chemeqsysdef.schema.json delete mode 100644 python/tests/Resources/data/schemas/chemeqsysrecipe.schema.json delete mode 100644 python/tests/Resources/data/schemas/composition.schema.json delete mode 100644 python/tests/Resources/data/schemas/compound.schema.json delete mode 100644 python/tests/Resources/data/schemas/constituent.schema.json delete mode 100644 python/tests/Resources/data/schemas/datasource.schema.json delete mode 100644 python/tests/Resources/data/schemas/docpages.schema.json delete mode 100644 python/tests/Resources/data/schemas/element.schema.json delete mode 100644 python/tests/Resources/data/schemas/impex.schema.json delete mode 100644 python/tests/Resources/data/schemas/ingredient.schema.json delete mode 100644 python/tests/Resources/data/schemas/interaction.schema.json delete mode 100644 python/tests/Resources/data/schemas/kineticmodel.schema.json delete mode 100644 python/tests/Resources/data/schemas/kineticrate.schema.json delete mode 100644 python/tests/Resources/data/schemas/mixingmodel.schema.json delete mode 100644 python/tests/Resources/data/schemas/newdb/araimpex.schema.json delete mode 100644 python/tests/Resources/data/schemas/newdb/graphdb.schema.json delete mode 100644 python/tests/Resources/data/schemas/phase.schema.json delete mode 100644 python/tests/Resources/data/schemas/prop.schema.json delete mode 100644 python/tests/Resources/data/schemas/query.schema.json delete mode 100644 python/tests/Resources/data/schemas/reaction.schema.json delete mode 100644 python/tests/Resources/data/schemas/reactionset.schema.json delete mode 100644 python/tests/Resources/data/schemas/substance.schema.json delete mode 100644 python/tests/Resources/data/schemas/thermodataset.schema.json delete mode 100644 python/tests/Resources/fun-dbclient-config.json delete mode 100644 python/tests/test-dbc.py delete mode 100644 python/tests/test.py delete mode 100644 python/thermohubclient/CMakeLists.txt delete mode 100644 python/thermohubclient/setup.py.in diff --git a/.gitignore b/.gitignore index 276fd715..70085337 100644 --- a/.gitignore +++ b/.gitignore @@ -52,6 +52,8 @@ tests/PyThermoFun.so d-* e-* +*pycache* + python/tests/H2OWP95reaktoro.csv python/tests/PyThermoFun.cpython-36m-x86_64-linux-gnu.so python/tests/parseBsonDatalogfile.txt diff --git a/ThermoFun/Batch/ThermoBatch.cpp b/ThermoFun/Batch/ThermoBatch.cpp index 1f8f19c8..493dc609 100644 --- a/ThermoFun/Batch/ThermoBatch.cpp +++ b/ThermoFun/Batch/ThermoBatch.cpp @@ -242,7 +242,7 @@ struct ThermoBatch::Impl if (name == "reaction_heat_capacity_cp") {resultsReac.push_back(tpr.reaction_heat_capacity_cp);} if (name == "reaction_heat_capacity_cv") {resultsReac.push_back(tpr.reaction_heat_capacity_cv);} if (name == "logKr") {resultsReac.push_back(tpr.log_equilibrium_constant);} - if (name == "lnK0") {resultsReac.push_back(tpr.ln_equilibrium_constant);} + if (name == "lnKr") {resultsReac.push_back(tpr.ln_equilibrium_constant);} } return resultsReac; } diff --git a/ThermoFun/Batch/ThermoBatch.h b/ThermoFun/Batch/ThermoBatch.h index e917d34b..4f74f8f0 100644 --- a/ThermoFun/Batch/ThermoBatch.h +++ b/ThermoFun/Batch/ThermoBatch.h @@ -275,7 +275,7 @@ const std::map defaultPropertyUnits = {"reaction_heat_capacity_cp", "J/K/mol" }, {"reaction_heat_capacity_cv", "J/K/mol" }, {"logKr", "1" }, - {"lnK0", "1" } + {"lnKr", "1" } }; const std::map defaultPropertyDigits = @@ -301,7 +301,7 @@ const std::map defaultPropertyDigits = {"reaction_heat_capacity_cp", 0 }, {"reaction_heat_capacity_cv", 0 }, {"logKr", 0 }, - {"lnK0", 0 } + {"lnKr", 0 } }; const std::map defaultTemperatureIncrement = diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index f1d64efd..a7632e6a 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -424,10 +424,12 @@ auto parseElement(const std::string &data) -> Element e.setVolume(j["volume"]["values"][0].get()); if (j.contains("class_")) + { if (!j["class_"].is_null() && !j["class_"].empty() && j["class_"].is_object()) e.setClass(stoi(j["class_"].begin().key())); else e.setClass(0); + } if (j.contains("isotope_mass") && !j["isotope_mass"].is_null()) if (!j["isotope_mass"].is_null()) diff --git a/ThermoFun/Common/formuladata.cpp b/ThermoFun/Common/formuladata.cpp index 1f54362a..abfb1188 100644 --- a/ThermoFun/Common/formuladata.cpp +++ b/ThermoFun/Common/formuladata.cpp @@ -40,7 +40,7 @@ ElementKey::ElementKey(const std::string& asymbol, const string &aclass_, const isotope = 0; if( !aisotope.empty() ) isotope = stoi(aisotope); - class_ = class_ = stoi(j.begin().key()); + class_ = stoi(j.begin().key()); } void ElementKey::classIsotopeFrom(const string& typeline) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index bbdee496..9f8bd6da 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -7,13 +7,9 @@ #include "Substance.h" #include "Reaction.h" #include "Element.h" -// jsonio includes -//#include "jsonio/json2file.h" #include - - using json = nlohmann::json; namespace ThermoFun { @@ -48,73 +44,16 @@ struct Database::Impl { //jsonio::FJson file (filename); //type_ = file.Type(); - parseJson( filename ); + fromFile( filename ); if (elements_map.size()>0) ChemicalFormula::setDBElements( elements_map ); } -// Impl (DatabaseClient &dbc, const string &ThermoDataSetSymbol) -// { -//// auto recordList = dbc.recordsFromThermoDataSet(ThermoDataSetSymbol); -//// auto db = databaseFromRecordList(dbc, recordList); -//// substances_map = db.mapSubstances(); -//// reactions_map = db.mapReactions(); -// } - Impl(vector jsons) { - try { - string _label; - flog.open(parsinglogfile, ios::trunc); flog.close(); - - for (size_t i=0; i(); - - auto props = properties.dump(); - - if (_label == "substance") - { - Substance substance = parseSubstance(props); - substance.setJsonString(props); - substances_map[substance.symbol()] = substance; - } else - if (_label == "reaction") - { - Reaction reaction = parseReaction(props); - reaction.setJsonString(props); - reactions_map[reaction.symbol()] = reaction; - } else - if (_label == "element") - { - Element element = parseElement(props); - element.setJsonString(props); - elements_map[element.symbol()] = element; - } else - { - Exception exception; - exception.error << "Unknown JSON type " << _label << " "; - exception.reason << "The JSON object needs to be a substance or reaction."; - exception.line = __LINE__; - RaiseError(exception) - } - if (elements_map.size()>0) - ChemicalFormula::setDBElements( elements_map ); - } - } catch (json::exception &ex) - { - // output exception information - std::cout << "message: " << ex.what() << '\n' - << "exception id: " << ex.id << std::endl; - } - + fromJSONs(jsons); + if (elements_map.size()>0) + ChemicalFormula::setDBElements( elements_map ); } template @@ -187,12 +126,6 @@ struct Database::Impl return collectValues(reactions_map); } -// auto calcParametersReactions( ) -> void -// { -// for (auto &reaction : reactions_map) -// reaction.second.calcParameters(); -// } - auto numberOfElements() -> size_t { return collectValues(elements_map).size(); @@ -262,56 +195,60 @@ struct Database::Impl return reactions_map.count(symbol) != 0; } + auto addRecord(json j) -> void + { + auto properties = j; + std::string _label; + + if (j.contains("properties")) + if (!j["properties"].is_null()) + properties = j["properties"]; + if (j.contains("_label")) + if (!j["_label"].is_null()) + _label = j["_label"].get(); + + auto props = properties.dump(); + + if (_label == "substance") + { + Substance substance = parseSubstance(props); + substance.setJsonString(props); + substances_map[substance.symbol()] = substance; + } else + if (_label == "reaction") + { + Reaction reaction = parseReaction(props); + reaction.setJsonString(props); + reactions_map[reaction.symbol()] = reaction; + } else + if (_label == "element") + { + Element element = parseElement(props); + element.setJsonString(props); + elements_map[element.symbol()] = element; + } else + { + Exception exception; + exception.error << "Unknown JSON type " << _label << " "; + exception.reason << "The JSON object needs to be an element, a substance or a reaction. "; + exception.line = __LINE__; + RaiseError(exception) + } + } + /// Parses the JSON file and puts the data into the internal data structure /// @param filename name of the file (in the working directory) - auto parseJson(std::string filename) -> void + auto fromFile(std::string filename) -> void { try { std::ifstream ifs(filename); if (!ifs.good()) funError("File reading error", std::string("Database file "+ filename +" not found!"), __LINE__, __FILE__); json j = json::parse(ifs); - std::string _label; for(auto it = j.begin(); it != j.end(); ++it) { - auto properties = it.value(); - if (it.value().contains("properties")) - if (!it.value()["properties"].is_null()) - properties = it.value()["properties"]; - if (it.value().contains("_label")) - if (!it.value()["_label"].is_null()) - _label = it.value()["_label"].get(); - - auto props = properties.dump(); - - if (_label == "substance") - { - Substance substance = parseSubstance(props); - substance.setJsonString(props); - substances_map[substance.symbol()] = substance; - } else - if (_label == "reaction") - { - Reaction reaction = parseReaction(props); - reaction.setJsonString(props); - reactions_map[reaction.symbol()] = reaction; - } else - if (_label == "element") - { - Element element = parseElement(props); - element.setJsonString(props); - elements_map[element.symbol()] = element; - } - else - { - Exception exception; - exception.error << "Unknown JSON type " << _label << " "; - exception.reason << "The JSON object needs to be an element, a substance or a reaction file " << filename << "."; - exception.line = __LINE__; - RaiseError(exception) - } - + addRecord(it.value()); } } catch (json::exception &ex) { @@ -321,6 +258,23 @@ struct Database::Impl } } + + auto fromJSONs(vector jsons) -> void + { + try { +// flog.open(parsinglogfile, ios::trunc); flog.close(); + for (size_t i=0; i jsonSubstances) : pimpl(new Impl(jsonSubstances)) {} -//Database::Database(DatabaseClient &dbc, const std::string &thermoDataSetSymbol) -//: pimpl(new Impl(dbc, thermoDataSetSymbol)) -//{} - Database::Database(const Database& other) : pimpl(new Impl(*other.pimpl)) {} @@ -349,6 +299,16 @@ auto Database::operator=(Database other) -> Database& return *this; } +auto Database::appendData(std::string filename) -> void +{ + pimpl->fromFile(filename); +} + +auto Database::appendData(vector jsonRecords) -> void +{ + pimpl->fromJSONs(jsonRecords); +} + auto Database::addElement(const Element& element) -> void { pimpl->addElement(element); @@ -409,11 +369,6 @@ auto Database::getReaction(std::string symbol) const -> const Reaction& return pimpl->getReaction(symbol); } -//auto Database::calcParametersReactions( ) -> void -//{ -// return pimpl->calcParametersReactions( ); -//} - auto Database::mapElements() const -> const ElementsMap& { return pimpl->mapElements(); @@ -481,7 +436,6 @@ auto Database::parseSubstanceFormula(std::string formula_) -> std::map jsonSubstances); -// Database(std::vector bsonSubstances); - - /** - * @brief Database constructs a database instace from a database client server connection and a record list - * @param dbc database client server connection - * @param recordList record list retrieved from the - */ -// Database(DatabaseClient &dbc, const std::string &thermoDataSetSymbol); /// Assign a Database instance to this instance auto operator=(Database other) -> Database&; @@ -54,6 +46,18 @@ class Database /// Construct a copy of an Database instance Database(const Database& other); + /** + * @brief appendData append records to the database from a file + * @param filename path to the file with recors + */ + auto appendData(std::string filename) -> void; + + /** + * @brief appendData append records to the database from a vector of JSON strings + * @param jsonRecords vector of records in JSON string format + */ + auto appendData(std::vector jsonRecords) -> void; + /// Add an Element instance in the database. auto addElement(const Element& element) -> void; diff --git a/ThermoFun/Element.cpp b/ThermoFun/Element.cpp index 1120645e..1fe685e8 100644 --- a/ThermoFun/Element.cpp +++ b/ThermoFun/Element.cpp @@ -34,6 +34,7 @@ struct Element::Impl /// Element Mendeleev table number int number; + /// Record in JSON string std::string jString; }; @@ -41,6 +42,19 @@ Element::Element() : pimpl(new Impl()) {} +Element::Element(const Element& other) +: pimpl(new Impl(*other.pimpl)) +{} + +Element::~Element() +{} + +auto Element::operator=(Element other) -> Element& +{ + pimpl = std::move(other.pimpl); + return *this; +} + auto Element::setName(std::string name) -> void { pimpl->name = name; diff --git a/ThermoFun/Element.h b/ThermoFun/Element.h index ad69a989..c5be776b 100644 --- a/ThermoFun/Element.h +++ b/ThermoFun/Element.h @@ -14,6 +14,15 @@ class Element /// Construct a default Element instance Element(); + /// Construct a copy of an Element instance + Element(const Element& other); + + /// Assign an Element instance to this instance + auto operator=(Element other) -> Element&; + + /// Destroy this instance + virtual ~Element(); + /// Set the name of the element auto setName(std::string name) -> void; diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 7632179e..1c30d560 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -12,11 +12,6 @@ namespace ThermoFun { -//namespace { -//using SubstancesMap = std::map; -//using ReactionsMap = std::map; -//} - struct Reaction::Impl { /// The name of the chemical Reaction diff --git a/ThermoFun/Reaction.h b/ThermoFun/Reaction.h index 42f4e88c..a6149cf4 100644 --- a/ThermoFun/Reaction.h +++ b/ThermoFun/Reaction.h @@ -83,12 +83,6 @@ class Reaction */ auto setJsonString(const std::string &jString) ->void; -// /// Set the formula of the Reaction. -// auto setFormula(std::string formula) -> void; - -// /// Set the name of the reaction that defines the Reaction properties. -// auto setReaction(std::string reaction) -> void; - // Get functions /// Returns the name of the chemical Reaction auto name() const -> std::string; @@ -149,12 +143,6 @@ class Reaction /// @param tpr calculated properties of the reaction, their status message is changed is T and P is out of bounds auto checkCalcMethodBounds(string modelName, double T, double P, ThermoPropertiesReaction &tpr) -> void; -// /// Return the formula of the chemical Reaction -// auto formula() const -> std::string; - -// /// Calculates record parameters based on the defined method and available data -// auto calcParameters () -> void; - /// Returns the vector of logK as a function of T coefficients calculated based on the defined method and the available data auto calc_logK_fT_coefficients() -> vd; diff --git a/ThermoFun/Reactions/Volume_function_of_T.cpp b/ThermoFun/Reactions/Volume_function_of_T.cpp index c6f6be02..1507e1f3 100644 --- a/ThermoFun/Reactions/Volume_function_of_T.cpp +++ b/ThermoFun/Reactions/Volume_function_of_T.cpp @@ -48,31 +48,31 @@ auto thermoPropertiesReaction_Vol_fT(Reaktoro_::Temperature TK, Reaktoro_::Press { case 0: tpr.reaction_volume += a[i] * VT; - // aW.twp->dS -= a * VP; - // aW.twp->dG += a * T_Tst * VP; - // aW.twp->dH -= a * Tst * VP; + // tpr.reaction_entropy -= a[i] * VP; + // tpr.reaction_gibbs_energy += a[i] * T_Tst * VP; + // tpr.reaction_enthalpy -= a[i] * Tst * VP; break; case 1: tpr.reaction_volume += a[i] * VT * (TK-Tst); - // aW.twp->dS -= a * VP * 2. * T_Tst; - // aW.twp->dG += a * VP * Ts2; - // aW.twp->dH -= a * VP * ( T + Tst ) * T_Tst; + // tpr.reaction_entropy -= a[i] * VP * 2. * T_Tst; + // tpr.reaction_gibbs_energy += a[i] * VP * Ts2; + // tpr.reaction_enthalpy -= a[i] * VP * ( T + Tst ) * T_Tst; break; case 2: tpr.reaction_volume += a[i] * VT * (TK-Tst)*(TK-Tst); - // aW.twp->dS -= a * VP * 3.* Ts2; - // aW.twp->dG += a * VP * Ts2 * T_Tst; - // aW.twp->dH += a * VP * Ts2 * ( 2.*T + Tst ); + // tpr.reaction_entropy -= a[i] * VP * 3.* Ts2; + // tpr.reaction_gibbs_energy += a[i] * VP * Ts2 * T_Tst; + // tpr.reaction_enthalpy -= a[i] * VP * Ts2 * ( 2.*T + Tst ); break; case 3: tpr.reaction_volume += a[i] * VP; - // aW.twp->dG += a * VP * P_Pst / 2.; - // aW.twp->dH += a * VP * P_Pst / 2.; + // atpr.reaction_gibbs_energy += a[i] * VP * P_Pst / 2.; + // tpr.reaction_enthalpy -= a[i] * VP * P_Pst / 2.; break; case 4: tpr.reaction_volume += a[i] * VP * (Pbar-Pst); - // aW.twp->dG += a * VP * ( aW.twp->P*aW.twp->P - Pst*Pst ) / 3.; - // aW.twp->dH += a * VP * ( aW.twp->P*aW.twp->P - Pst*Pst ) / 3.; + // tpr.reaction_gibbs_energy += a[i] * VP * ( Pbar*Pbar - Pst*Pst ) / 3.; + // tpr.reaction_enthalpy -= a[i] * VP * ( Pbar*Pbar - Pst*Pst ) / 3.; break; } } @@ -80,6 +80,10 @@ auto thermoPropertiesReaction_Vol_fT(Reaktoro_::Temperature TK, Reaktoro_::Press // aW.twp->Alp = aC; // aW.twp->Bet = aE; tpr.ln_equilibrium_constant -= tpr.reaction_volume * (Pbar - Pst) / (R_CONSTANT*TK); + tpr.log_equilibrium_constant = tpr.ln_equilibrium_constant/lg_to_ln; + tpr.reaction_entropy = tpr.reaction_gibbs_energy - TK*tpr.reaction_entropy; + tpr.reaction_internal_energy = tpr.reaction_enthalpy - Pbar*tpr.reaction_volume; + tpr.reaction_helmholtz_energy = tpr.reaction_internal_energy - TK*tpr.reaction_entropy; return tpr; diff --git a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp index cef0f694..7acee22b 100644 --- a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp +++ b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp @@ -76,21 +76,24 @@ auto propertiesWaterHGKreaktoro(const WaterThermoState& wt) -> PropertiesSolvent return state; } -auto saturatedWaterVaporPressureHGK(double t) -> double +auto saturatedWaterVaporPressureHGK(Reaktoro_::Temperature TK) -> Reaktoro_::ThermoScalar { - double pl, psHGK, v, w, b, q, z; + Reaktoro_::ThermoScalar pl, psHGK, v, w, b, q, z; int i=-1; double a[8] ={ -.78889166e1, .25514255e1, -.6716169e1, .33239495e2, -.10538479e3, .17435319e3, -.14839348e3, .48631602e2}; - if (t <= 314.0e0) + if (TK.val <= 314.0e0) { - pl = 6.3573118e0 - 8858.843e0 / t + 607.56335e0 * pow(t,-0.6e0); + pl = 6.3573118e0 - 8858.843e0 / TK + 607.56335e0 * pow(TK,-0.6e0); psHGK = 0.1e0 * exp(pl); } else { - v = t / 647.25e0; - w = fabs(1.0e0 - v); + v = TK / 647.25e0; + w = 1.0e0 - v; + if (w.val<0) + w=w*-1; + b = 0.0e0; while (++i <= 7) { diff --git a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.h b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.h index 540e174c..b02bdd1c 100644 --- a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.h +++ b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.h @@ -2,6 +2,7 @@ #define WATERHGKREAKTORO #include "Common/ScalarTypes.hpp" +#include "Common/ThermoScalar.hpp" namespace ThermoFun { @@ -20,7 +21,7 @@ struct WaterThermoState; /// Calculate the water saturated vapor pressure using the HGK model (from GEMS) /// @param t temperature (K) -auto saturatedWaterVaporPressureHGK(double t) -> double; +auto saturatedWaterVaporPressureHGK(Reaktoro_::Temperature TK) -> Reaktoro_::ThermoScalar; /// Return the thermodynamic properties of water /// @param T temparature (K) diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index b3574665..d077feda 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -51,6 +51,7 @@ struct ThermoPreferences bool isH2Ovapor = false; bool isH2OSolvent = false; bool isReacDC = false; + bool isReacFromReactants = false; }; using ThermoPropertiesSubstanceFunction = @@ -137,7 +138,22 @@ struct ThermoEngine::Impl tps.gibbs_energy -= (Tr*entropyElements); } - auto getThermoPreferences(std::string substance) -> ThermoPreferences + auto getThermoPreferencesReaction(std::string symbolReaction) -> ThermoPreferences + { + ThermoPreferences preferences; + preferences.workReaction = database.getReaction(symbolReaction); + preferences.method_genEOS = preferences.workReaction.methodGenEOS(); + preferences.method_T = preferences.workReaction.method_T(); + preferences.method_P = preferences.workReaction.method_P(); + + // if no method is present try to calculate properties of reaction from reactants + if ((!preferences.method_genEOS && !preferences.method_P && !preferences.method_T)) + preferences.isReacFromReactants = true; + + return preferences; + } + + auto getThermoPreferencesSubstance(std::string substance) -> ThermoPreferences { ThermoPreferences preferences; preferences.workSubstance = database.getSubstance(substance); @@ -182,7 +198,7 @@ struct ThermoEngine::Impl auto thermoPropertiesSubstance(double T, double &P, std::string substance) -> ThermoPropertiesSubstance { - ThermoPreferences pref = getThermoPreferences(substance); + ThermoPreferences pref = getThermoPreferencesSubstance(substance); ThermoPropertiesSubstance tps; if (pref.isHydrogen) @@ -385,7 +401,7 @@ struct ThermoEngine::Impl auto electroPropertiesSolvent(double T, double &P, std::string solvent) -> ElectroPropertiesSolvent { - ThermoPreferences pref = getThermoPreferences(solvent); + ThermoPreferences pref = getThermoPreferencesSubstance(solvent); PropertiesSolvent ps = properties_solvent_fn(T, P, P, solvent); /*propertiesSolvent(T, P, solvent);*/ ElectroPropertiesSolvent eps; @@ -423,7 +439,7 @@ struct ThermoEngine::Impl auto propertiesSolvent(double T, double &P, std::string solvent) -> PropertiesSolvent { - ThermoPreferences pref = getThermoPreferences(solvent); + ThermoPreferences pref = getThermoPreferencesSubstance(solvent); PropertiesSolvent ps; if (pref.isH2OSolvent) @@ -458,99 +474,6 @@ struct ThermoEngine::Impl return ps; } - auto thermoPropertiesReaction (double T, double &P, std::string reaction) -> ThermoPropertiesReaction - { - ThermoPropertiesReaction tpr; - auto reac = database.getReaction(reaction); - auto methodT = reac.method_T(); - auto methodP = reac.method_P(); - - switch (methodT) - { - case MethodCorrT_Thrift::type::CTM_LGX: - case MethodCorrT_Thrift::type::CTM_LGK: - case MethodCorrT_Thrift::type::CTM_EK0: - case MethodCorrT_Thrift::type::CTM_EK1: - case MethodCorrT_Thrift::type::CTM_EK3: - case MethodCorrT_Thrift::type::CTM_EK2: - { - tpr = Reaction_LogK_fT(reac).thermoProperties(T, P, methodT); - break; - } - case MethodCorrT_Thrift::type::CTM_DMD: // Dolejs-Maning 2010 density model - { - tpr = ReactionDolejsManning10(reac).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); - break; - } - case MethodCorrT_Thrift::type::CTM_DKR: // Marshall-Franck density model - { - tpr = ReactionFrantzMarshall(reac).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); - break; - } - case MethodCorrT_Thrift::type::CTM_MRB: // Calling modified Ryzhenko-Bryzgalin model TW KD 08.2007 - { - return ReactionRyzhenkoBryzgalin(reac).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); // NOT TESTED!!! - } - case MethodCorrT_Thrift::type::CTM_IKZ: - { - // calc_r_interp( q, p, CE, CV ); - break; - } - // default: - // // Exception - // errorMethodNotFound("reaction", reac.name(), __LINE__); - } - - - switch (methodP) - { - - case MethodCorrP_Thrift::type::CPM_VKE: - case MethodCorrP_Thrift::type::CPM_VBE: - - { - tpr = Reaction_Vol_fT(reac).thermoProperties(T, P); - break; - } - case MethodCorrP_Thrift::type::CPM_NUL: - case MethodCorrP_Thrift::type::CPM_CON: - { - auto Pref = reac.referenceP()/1e5; - auto P_ = P/1e5; - auto VP = tpr.reaction_volume * (P_-Pref); - tpr.reaction_gibbs_energy += VP; - tpr.reaction_enthalpy += VP; - auto Vref = reac.thermo_ref_prop().reaction_volume; - tpr.log_equilibrium_constant -= Vref *(P_-Pref)/(R_CONSTANT*T)/lg_to_ln; - // if( CV == CPM_CON || CV == CPM_NUL ) - // { - // P_Pst = aW.twp->P - Pst; - // VP = Vst * P_Pst; - // // VT = Vst * T_Tst; - // aW.twp->dG += VP; - // aW.twp->dH += VP; - // } - // // Calculating pressure correction to logK - // aW.twp->lgK -= aW.twp->dV * (aW.twp->P - aW.twp->Pst) / aW.twp->RT / lg_to_ln; - break; - } - // default: - // // Exception - // errorMethodNotFound("reaction", reac.name(), __LINE__); - } - - // make a new method P ??? - // line 1571 m_reac2.cpp - // if(( rc[q].pstate[0] == CP_GAS || rc[q].pstate[0] == CP_GASI ) && aW.twp->P > 0.0 ) - // { // molar volume from the ideal gas law - // aW.twp->dV = T / aW.twp->P * R_CONSTANT; - // } - // // Calculating pressure correction to logK - // aW.twp->lgK -= aW.twp->dV * (aW.twp->P - aW.twp->Pst) / aW.twp->RT / lg_to_ln; - - return tpr; - } - auto reacDCthermoProperties(double T, double &P, Substance subst) -> ThermoPropertiesSubstance { ThermoPropertiesSubstance tps, reacTps; @@ -607,14 +530,149 @@ struct ThermoEngine::Impl return tps; } -}; -//ThermoEngine::ThermoEngine() -//: pimpl(new Impl()) -//{} + auto thermoPropertiesReaction (double T, double &P, std::string reaction) -> ThermoPropertiesReaction + { + ThermoPropertiesReaction tpr; + ThermoPreferences pref = getThermoPreferencesReaction(reaction); +// auto reac = database.getReaction(reaction); +// auto methodT = reac.method_T(); +// auto methodP = reac.method_P(); + if (!pref.isReacFromReactants) + { + switch (pref.method_T) + { + case MethodCorrT_Thrift::type::CTM_LGX: + case MethodCorrT_Thrift::type::CTM_LGK: + case MethodCorrT_Thrift::type::CTM_EK0: + case MethodCorrT_Thrift::type::CTM_EK1: + case MethodCorrT_Thrift::type::CTM_EK3: + case MethodCorrT_Thrift::type::CTM_EK2: + { + tpr = Reaction_LogK_fT(pref.workReaction).thermoProperties(T, P, pref.method_T); + break; + } + case MethodCorrT_Thrift::type::CTM_DMD: // Dolejs-Maning 2010 density model + { + tpr = ReactionDolejsManning10(pref.workReaction).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); + break; + } + case MethodCorrT_Thrift::type::CTM_DKR: // Marshall-Franck density model + { + tpr = ReactionFrantzMarshall(pref.workReaction).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); + break; + } + case MethodCorrT_Thrift::type::CTM_MRB: // Calling modified Ryzhenko-Bryzgalin model TW KD 08.2007 + { + return ReactionRyzhenkoBryzgalin(pref.workReaction).thermoProperties(T, P, properties_solvent_fn(T, P, P, solventSymbol)); // NOT TESTED!!! + } + case MethodCorrT_Thrift::type::CTM_IKZ: + { + // calc_r_interp( q, p, CE, CV ); + break; + } + // default: + // // Exception + // errorMethodNotFound("reaction", reac.name(), __LINE__); + } + + + switch (pref.method_P) + { + + case MethodCorrP_Thrift::type::CPM_VKE: + case MethodCorrP_Thrift::type::CPM_VBE: + + { + tpr = Reaction_Vol_fT(pref.workReaction).thermoProperties(T, P); + break; + } + case MethodCorrP_Thrift::type::CPM_NUL: + case MethodCorrP_Thrift::type::CPM_CON: + { + auto Pref = pref.workReaction.referenceP()/1e5; + auto P_ = P/1e5; + auto VP = tpr.reaction_volume * (P_-Pref); + tpr.reaction_gibbs_energy += VP; + tpr.reaction_enthalpy += VP; + auto Vref = pref.workReaction.thermo_ref_prop().reaction_volume; + tpr.log_equilibrium_constant -= Vref *(P_-Pref)/(R_CONSTANT*T)/lg_to_ln; + tpr.reaction_entropy = tpr.reaction_gibbs_energy - T*tpr.reaction_entropy; + tpr.reaction_internal_energy = tpr.reaction_enthalpy - P_*tpr.reaction_volume; + tpr.reaction_helmholtz_energy = tpr.reaction_internal_energy - T*tpr.reaction_entropy; + + //dU/dT=C (v) + + break; + } + // default: + // // Exception + // errorMethodNotFound("reaction", reac.name(), __LINE__); + } + + // make a new method P ??? + // line 1571 m_reac2.cpp + // if(( rc[q].pstate[0] == CP_GAS || rc[q].pstate[0] == CP_GASI ) && aW.twp->P > 0.0 ) + // { // molar volume from the ideal gas law + // aW.twp->dV = T / aW.twp->P * R_CONSTANT; + // } + // // Calculating pressure correction to logK + // aW.twp->lgK -= aW.twp->dV * (aW.twp->P - aW.twp->Pst) / aW.twp->RT / lg_to_ln; + } else + tpr = thermoPropertiesReactionFromReactants(T, P, reaction); + + return tpr; + } -ThermoEngine::ThermoEngine(const std::string dataset) -: pimpl(new Impl(*(new const Database(dataset)))) + auto thermoPropertiesReactionFromReactants (double T, double &P, std::string symbol) -> ThermoPropertiesReaction + { + ThermoPropertiesReaction tpr; + tpr.reaction_heat_capacity_cp = 0.0; + tpr.reaction_gibbs_energy = 0.0; + tpr.reaction_enthalpy = 0.0; + tpr.reaction_entropy = 0.0; + tpr.reaction_volume = 0.0; + tpr.ln_equilibrium_constant = 0.0; + tpr.log_equilibrium_constant = 0.0; + tpr.reaction_heat_capacity_cv = 0.0; + tpr.reaction_internal_energy = 0.0; + tpr.reaction_helmholtz_energy = 0.0; + + + Reaction reaction = database.getReaction(symbol); + string message = "Calculated from the reaction components: " + reaction.symbol() + "; "; + + for (auto &reactant : reaction.reactants()) + { + auto coeff = reactant.second; + auto substance = reactant.first; + auto tps = thermo_properties_substance_fn(T, P,P, substance); /*thermoPropertiesSubstance(T, P, substance);*/ + + tpr.reaction_heat_capacity_cp += tps.heat_capacity_cp*coeff; + tpr.reaction_gibbs_energy += tps.gibbs_energy*coeff; + tpr.reaction_enthalpy += tps.enthalpy*coeff; + tpr.reaction_entropy += tps.entropy*coeff; + tpr.reaction_volume += tps.volume*coeff; + tpr.ln_equilibrium_constant = tpr.reaction_gibbs_energy / -(R_CONSTANT*(T)); + tpr.log_equilibrium_constant = tpr.ln_equilibrium_constant * ln_to_lg; + tpr.reaction_heat_capacity_cv = tps.heat_capacity_cv*coeff; + tpr.reaction_internal_energy = tps.internal_energy*coeff; + tpr.reaction_helmholtz_energy = tps.helmholtz_energy*coeff; + + setMessage(tps.heat_capacity_cp.sta.first, "Cp of component " + substance, message+tps.heat_capacity_cp.sta.second, tpr.reaction_heat_capacity_cp.sta.second); + setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.reaction_gibbs_energy.sta.second); + setMessage(tps.enthalpy.sta.first, "H0 of component " + substance, message+tps.enthalpy.sta.second, tpr.reaction_enthalpy.sta.second); + setMessage(tps.entropy.sta.first, "S0 of component " + substance, message+tps.entropy.sta.second, tpr.reaction_entropy.sta.second); + setMessage(tps.volume.sta.first, "V0 of component " + substance, message+tps.volume.sta.second, tpr.reaction_volume.sta.second); + setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.log_equilibrium_constant.sta.second); + setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.ln_equilibrium_constant.sta.second); + } + return tpr; + } +}; + +ThermoEngine::ThermoEngine(const std::string filename) +: pimpl(new Impl(*(new const Database(filename)))) {} ThermoEngine::ThermoEngine(const Database& database) @@ -648,41 +706,7 @@ auto ThermoEngine::thermoPropertiesReaction (double T, double &P, std::string re auto ThermoEngine::thermoPropertiesReactionFromReactants (double T, double &P, std::string symbol) -> ThermoPropertiesReaction { - ThermoPropertiesReaction tpr; - tpr.reaction_heat_capacity_cp = 0.0; - tpr.reaction_gibbs_energy = 0.0; - tpr.reaction_enthalpy = 0.0; - tpr.reaction_entropy = 0.0; - tpr.reaction_volume = 0.0; - tpr.ln_equilibrium_constant = 0.0; - tpr.log_equilibrium_constant = 0.0; - - Reaction reaction = pimpl->database.getReaction(symbol); - string message = "Calculated from the reaction components: " + reaction.symbol() + "; "; - - for (auto &reactant : reaction.reactants()) - { - auto coeff = reactant.second; - auto substance = reactant.first; - auto tps = pimpl->thermo_properties_substance_fn(T, P,P, substance); /*thermoPropertiesSubstance(T, P, substance);*/ - - tpr.reaction_heat_capacity_cp += tps.heat_capacity_cp*coeff; - tpr.reaction_gibbs_energy += tps.gibbs_energy*coeff; - tpr.reaction_enthalpy += tps.enthalpy*coeff; - tpr.reaction_entropy += tps.entropy*coeff; - tpr.reaction_volume += tps.volume*coeff; - tpr.ln_equilibrium_constant = tpr.reaction_gibbs_energy / -(R_CONSTANT*(T)); - tpr.log_equilibrium_constant = tpr.ln_equilibrium_constant * ln_to_lg; - - setMessage(tps.heat_capacity_cp.sta.first, "Cp of component " + substance, message+tps.heat_capacity_cp.sta.second, tpr.reaction_heat_capacity_cp.sta.second); - setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.reaction_gibbs_energy.sta.second); - setMessage(tps.enthalpy.sta.first, "H0 of component " + substance, message+tps.enthalpy.sta.second, tpr.reaction_enthalpy.sta.second); - setMessage(tps.entropy.sta.first, "S0 of component " + substance, message+tps.entropy.sta.second, tpr.reaction_entropy.sta.second); - setMessage(tps.volume.sta.first, "V0 of component " + substance, message+tps.volume.sta.second, tpr.reaction_volume.sta.second); - setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.log_equilibrium_constant.sta.second); - setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.ln_equilibrium_constant.sta.second); - } - return tpr; + return pimpl->thermoPropertiesReactionFromReactants(T, P, symbol); } auto ThermoEngine::setSolventSymbol(const std::string solvent_symbol) -> void @@ -700,6 +724,16 @@ auto ThermoEngine::database() -> const Database return pimpl->database; } +auto ThermoEngine::appendData(std::string filename) -> void +{ + pimpl->database.appendData(filename); +} + +auto ThermoEngine::appendData(std::vector jsonRecords) -> void +{ + pimpl->database.appendData(jsonRecords); +} + auto ThermoEngine::parseSubstanceFormula(std::string formula) -> std::map { return pimpl->database.parseSubstanceFormula(formula); diff --git a/ThermoFun/ThermoEngine.h b/ThermoFun/ThermoEngine.h index c753b222..651eeb90 100644 --- a/ThermoFun/ThermoEngine.h +++ b/ThermoFun/ThermoEngine.h @@ -4,6 +4,7 @@ #include #include #include +#include namespace ThermoFun { @@ -28,10 +29,8 @@ class ThermoEngine friend class Interface; public: - //ThermoEngine(); - /// Construct a Thermo instance with given dataset file - ThermoEngine(const std::string dataset); + explicit ThermoEngine(const std::string filename); /// Construct a Thermo instance with given Database instance ThermoEngine(const Database& database); @@ -48,6 +47,18 @@ class ThermoEngine /// Returns the instance of the database present inside thermo auto database() -> const Database; + /** + * @brief appendData append records to the database from a file + * @param filename path to the file with recors + */ + auto appendData(std::string filename) -> void; + + /** + * @brief appendData append records to the database from a vector of JSON strings + * @param jsonRecords vector of records in JSON string format + */ + auto appendData(std::vector jsonRecords) -> void; + // Substance /// Calculate the thermodynamic properties of a substance. /// @param T The temperature value (in units of K) @@ -67,54 +78,6 @@ class ThermoEngine /// @param solvent The symbol of the solvent auto propertiesSolvent(double T, double &P, std::string solvent) -> PropertiesSolvent; -// /// Calculate the apparent standard molar Gibbs free energy of a substance (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarGibbsEnergy(double T, double P, std::string substance) const -> double; - -// /// Calculate the apparent standard molar Helmholtz free energy of a substance (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarHelmholtzEnergy(double T, double P, std::string substance) const -> double; - -// /// Calculate the apparent standard molar internal energy of a substance (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarInternalEnergy(double T, double P, std::string substance) const -> double; - -// /// Calculate the apparent standard molar enthalpy of a substance (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarEnthalpy(double T, double P, std::string substance) const -> double; - -// /// Calculate the standard molar entropies of a substance (in units of J/K). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarEntropy(double T, double P, std::string substance) const -> double; - -// /// Calculate the standard molar volume of a substance (in units of m3/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarVolume(double T, double P, std::string substance) const -> double; - -// /// Calculate the standard molar isobaric heat capacity of a substance (in units of J/(mol*K)). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarHeatCapacityConstP(double T, double P, std::string substance) const -> double; - -// /// Calculate the standard molar isochoric heat capacity of a substance (in units of J/(mol*K)). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param substance The name of the substance -// auto standardPartialMolarHeatCapacityConstV(double T, double P, std::string substance) const -> double; - // Reaction /// Calculate the thermodynamic properties of a reaction. /// @param T The temperature value (in units of K) @@ -127,65 +90,6 @@ class ThermoEngine /// @param P The pressure value (in units of Pa) /// @param reaction The symbol of the reaction auto thermoPropertiesReactionFromReactants (double T, double &P, std::string symbol) -> ThermoPropertiesReaction; -// /// Calculate the ln equilibrium constant of a reaction. -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The reaction equation -// auto lnEquilibriumConstant(double T, double P, std::string reaction) -> double; - -// /// Calculate the log equilibrium constant of a reaction. -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The reaction equation -// auto logEquilibriumConstant(double T, double P, std::string reaction) -> double; - -// /// Calculate the apparent standard molar Gibbs free energy of a reaction (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarGibbsEnergyOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the apparent standard molar Helmholtz free energy of a reaction (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarHelmholtzEnergyOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the apparent standard molar internal energy of a reaction (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarInternalEnergyOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the apparent standard molar enthalpy of a reaction (in units of J/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarEnthalpyOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the standard molar entropies of a reaction (in units of J/K). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarEntropyOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the standard molar volumes of a reaction (in units of m3/mol). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarVolumeOfReaction(double T, double P, std::string reaction) const -> double; - -// /// Calculate the standard molar isobaric heat capacity of a reaction (in units of J/(mol*K)). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarHeatCapacityOfReactionConstP(double T, double P, std::string reaction) const -> double; - -// /// Calculate the standard molar isochoric heat capacity of a reaction (in units of J/(mol*K)). -// /// @param T The temperature value (in units of K) -// /// @param P The pressure value (in units of Pa) -// /// @param reaction The name of the reaction -// auto standardPartialMolarHeatCapacityOfReactionConstV(double T, double P, std::string reaction) const -> double; /// Pareses a given substance formula present in the database /// @param formula diff --git a/ThermoFun/ThermoFun.h b/ThermoFun/ThermoFun.h index f2af0a2b..d2cceca0 100644 --- a/ThermoFun/ThermoFun.h +++ b/ThermoFun/ThermoFun.h @@ -1,11 +1,5 @@ #include "Batch/ThermoBatch.h" #include "Batch/OutputBatch.h" -//#include "ThermoHubClient/DatabaseClient.h" -//#include "ThermoHubClient/ReactionData.h" -//#include "ThermoHubClient/SubstanceData.h" -//#include "ThermoHubClient/TraversalData.h" -//#include "Common/formuladata.h" -//#include "Common/ThermoData.h" #include "Common/ParseJsonToData.h" #include "ThermoEngine.h" #include "Database.h" @@ -15,5 +9,4 @@ #include "ThermoProperties.h" #include "ThermoParameters.h" #include "GlobalVariables.h" -//#include "ThermoHubClient/DatabaseClient.h" diff --git a/appveyor.yml b/appveyor.yml index 835510a8..c5c79726 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -27,4 +27,5 @@ build_script: - call ci\appveyor\build.bat test_script: + - conda list - call ci\appveyor\test.bat diff --git a/bitbucket-pipelines.yml b/bitbucket-pipelines.yml index 1b965623..bdd1bf60 100644 --- a/bitbucket-pipelines.yml +++ b/bitbucket-pipelines.yml @@ -10,3 +10,5 @@ pipelines: - step: script: # Modify the commands below to build your repository. - bash ci/pipelines/install.sh + #- pytest -ra -vv . + #- bash ci/pipelines/test.sh diff --git a/ci/appveyor/build.bat b/ci/appveyor/build.bat index 607464a2..e0f71ffa 100644 --- a/ci/appveyor/build.bat +++ b/ci/appveyor/build.bat @@ -7,6 +7,6 @@ if "%APPVEYOR_BUILD_WORKER_IMAGE%"=="Visual Studio 2015" ( ) echo "Configuring..." -cmake -G"Visual Studio 15 2017" -A x64 -S . -B build +cmake -G"Visual Studio 15 2017" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="C:/Miniconda36-x64/envs/thermofun/" -A x64 -S . -B build echo "Building..." cmake --build build --config %CONFIGURATION% --target install diff --git a/ci/appveyor/test.bat b/ci/appveyor/test.bat index b7b57672..9be5cddd 100644 --- a/ci/appveyor/test.bat +++ b/ci/appveyor/test.bat @@ -1 +1,4 @@ -REM call build\test\%CONFIGURATION%\tests.exe \ No newline at end of file +REM call build\test\%CONFIGURATION%\tests.exe +call conda activate thermofun +call python -c "import thermofun" +REM call pytest -ra -vv %TEST_DIR% --color=yes \ No newline at end of file diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 54849cc9..3bc0dbe7 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -19,5 +19,14 @@ conda devenv source activate thermofun mkdir build cd build -cmake .. -GNinja -ninja +python_path=$(which python) +# Configure step +cmake -GNinja \ + -DPYTHON_EXECUTABLE:FILEPATH=$python_path \ + -DCMAKE_BUILD_TYPE=Release \ + -DCMAKE_INSTALL_LIBDIR=lib \ + .. +ninja install +conda list +cd .. +pytest -ra -vv --color=yes . diff --git a/ci/pipelines/test.sh b/ci/pipelines/test.sh new file mode 100755 index 00000000..baa15d28 --- /dev/null +++ b/ci/pipelines/test.sh @@ -0,0 +1,2 @@ +# ./build/test/tests +pytest -ra -vv --color=yes . \ No newline at end of file diff --git a/ci/travis/install.sh b/ci/travis/install.sh index b95f5b45..a5538022 100644 --- a/ci/travis/install.sh +++ b/ci/travis/install.sh @@ -20,5 +20,12 @@ conda devenv source activate thermofun mkdir build cd build -cmake .. -GNinja -ninja \ No newline at end of file +python_path=$(which python) +# Configure step +cmake -GNinja \ + -DPYTHON_EXECUTABLE:FILEPATH=$python_path \ + -DCMAKE_BUILD_TYPE=Release \ + -DCMAKE_INSTALL_LIBDIR=lib \ + .. +ninja install +conda list \ No newline at end of file diff --git a/ci/travis/test.sh b/ci/travis/test.sh index 6720d5ce..41fc7931 100644 --- a/ci/travis/test.sh +++ b/ci/travis/test.sh @@ -1 +1,2 @@ -# ./build/test/tests \ No newline at end of file +# ./build/test/tests +pytest -ra -vv . \ No newline at end of file diff --git a/environment.devenv.yml b/environment.devenv.yml index b37021a2..4c889c93 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -2,11 +2,13 @@ name: thermofun dependencies: - gxx_linux-64=7.3.0 # [linux] + - invoke - cmake>=3.13 - ninja - ccache # [unix] - pybind11>=2.3.0 - nlohmann_json>=3.7.0 + - pytest - pip: - mkdocs - mkdocs-material diff --git a/pytest.ini b/pytest.ini new file mode 100644 index 00000000..283a53d5 --- /dev/null +++ b/pytest.ini @@ -0,0 +1,6 @@ +[pytest] +python_files = + test_*.py + *-test.py + +testpaths = ThermoFun pytests \ No newline at end of file diff --git a/pytests/Substances/Solute/database-thermofun.json b/pytests/Substances/Solute/database-thermofun.json new file mode 100644 index 00000000..8149bf64 --- /dev/null +++ b/pytests/Substances/Solute/database-thermofun.json @@ -0,0 +1,287 @@ +[ + { + "name": "Water HGK", + "symbol": "H2O@", + "formula": "H2O@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "29": "water_eos_hgk84_lvs83_gems" + } + }, + { + "method": { + "26": "water_diel_jnort91_gems" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 75.360527038574 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -237183 + ], + "errors": [ + 100 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -285881 + ], + "errors": [ + 200 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 69.922996520996 + ], + "errors": [ + 0.10000000149012 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 1.8068397045136 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "_label": "substance", + "references":[ + "Slop98_dat:1998:data:" + ] + }, + { + "name": "Al+3 ion", + "symbol": "Al+3", + "formula": "Al+3", + "formula_charge": 3, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_gems" + }, + "eos_hkf_coeffs": { + "values": [ + -0.33802, + -1700.71, + 14.5185, + -20758, + 10.7, + -80600, + 275300, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + -128.696 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -483708 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -530673 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + -325.097 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + -4.5243 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "_label": "substance", + "references":[ + "Slop98_dat:1998:data:" + ] + }, + { + "name": "SiO2 (aq)", + "symbol": "SiO2@", + "formula": "SiO2@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_gems" + }, + "eos_hkf_coeffs": { + "values": [ + 0.19, + 170, + 20, + -27000, + 29.1, + -512000, + 12910, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + -318.48 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -833411 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -877699 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 75.312 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 1.6063 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "_label": "substance", + "references":[ + "Slop98_dat:1998:data:" + ] + } +] \ No newline at end of file diff --git a/pytests/Substances/Solute/test_hkf_gems.py b/pytests/Substances/Solute/test_hkf_gems.py new file mode 100644 index 00000000..eccd46cc --- /dev/null +++ b/pytests/Substances/Solute/test_hkf_gems.py @@ -0,0 +1,200 @@ +import thermofun as thermofun +import pytest as pytest +import unittest + +tps_psat_al_ion_gems = [ +#T(C) P(bar) G0 H0 S0 Cp0 V0 RHOwater(g/cm3) EPSwater +(25, 1.00, -483708.00, -530673.00, -325.09679, -128.69636, -4.5242872),# 0.99706136, 78.245146), +(0, 0.0061473168, -491664.02, -526451.54, -310.25821, -237.01532, -4.2781218),# 0.99977821, 87.484253), +(25, 0.031720492, -483703.62, -530671.12, -325.10519, -128.68424, -4.5257555),# 0.9970177, 78.241212), +(50, 0.1234747, -475455.35, -533556.06, -334.40608, -108.71681, -4.7395101),# 0.98799119, 69.803017), +(75, 0.38565905, -466993.45, -536314.3, -342.62086, -114.66957, -4.9763282),# 0.97483689, 62.239044), +(100, 1.01325, -458325.91, -539400.63, -351.16531, -134.08386, -5.2703381),# 0.95839258, 55.49239), +(125, 2.3201744, -449436.91, -543102.49, -360.7389, -163.57125, -5.6542994),# 0.93907264, 49.477423), +(150, 4.7571994, -440298.84, -547621.65, -371.70133, -198.81533, -6.1616442),# 0.91705774, 44.102065), +(175, 8.9180793, -430882.24, -553011.69, -384.00549, -235.68073, -6.8187131),# 0.89234267, 39.275148), +(200, 15.536529, -421159.32, -559544.66, -398.0724, -298.17109, -7.6573346),# 0.86474336, 34.909378), +(225, 25.478633, -411080.5, -568092.51, -415.48654, -405.21457, -8.7982596),# 0.83387326, 30.921883), +(250, 39.736523, -400564.43, -579516.68, -437.57021, -538.17678, -10.47913),# 0.79907193, 27.232604), +(275, 59.431281, -389543.19, -593080.43, -462.46438, -574.16889, -12.816218),# 0.75923621, 23.759658), +(300, 85.837873, -378103.89, -602659.67, -478.96255, -80.061385, -14.662163),# 0.71240752, 20.408324), +(325, 120.4576, -366754.71, -586324.63, -450.57684, 3059.3625, -7.8484809),# 0.65457716, 17.040386), +(350, 165.21132, -357073.18, -384268.06, -123.81849, 46654.44, 81.59456),# 0.57468752, 13.348816), +] + +tps_3kbar_al_ion_gems = [ +#(50, 3000, -485696.14, -535923.92, -310.04298, -150.41031, -2.5993757),# 1.0887938, 78.08728), +(100, 3000, -469741.66, -541386.4, -325.89401, -82.809977, -2.9357308),# 1.0624799, 63.134845), +(150, 3000, -453186.9, -545294.94, -335.74537, -74.152164, -3.2595792),# 1.0329264, 51.632026), +(200, 3000, -436182.05, -549174.12, -344.40384, -82.218142, -3.65646),# 1.0009181, 42.73784), +(250, 3000, -418738.94, -553680.69, -353.44425, -98.250734, -4.1860699),# 0.96682695, 35.772923), +(300, 3000, -400830.46, -558843.88, -362.86494, -105.57338, -4.8663121),# 0.93082544, 30.225781), +(350, 3000, -382466.23, -564001.03, -371.49548, -99.537559, -5.6490291),# 0.8930843, 25.727622), +(400, 3000, -363700.83, -568848.53, -378.97989, -96.346953, -6.470288),# 0.85387714, 22.020009), +(450, 3000, -344572.27, -573910.64, -386.22828, -109.15934, -7.2920659),# 0.81362409, 18.925536), +(500, 3000, -325061.99, -580047.62, -394.42313, -138.86149, -8.0955004),# 0.77288536, 16.323425), +(550, 3000, -305099.96, -588026.00, -404.40826, -182.37536, -8.857843),# 0.73231472, 14.130069), +(600, 3000, -284582.31, -598475.52, -416.71628, -237.21371, -9.546914),# 0.69258697, 12.284381), +(650, 3000, -263385.17, -611852.56, -431.59833, -298.14973, -10.136432),# 0.65432169, 10.737849), +(700, 3000, -241382.72, -628212.55, -448.8439, -354.27276, -10.627832),# 0.61802337, 9.4487388), +(750, 3000, -218474.99, -646954.95, -467.61724, -390.94778, -11.064181),# 0.58404743, 8.3794023), +(800, 3000, -194618.79, -666756.94, -486.51238, -394.80296, -11.528691),# 0.55259242, 7.4954843), +] + +tps_3kbar_al_ion_thermofun = [ +(100.0, 3000.0, -469737.83143536747, -541427.887498653, -326.0156146677892, -84.71017054706954, -2.9385785485472713), +(150.0, 3000.0, -453182.3244638446, -545312.9660226026, -335.7989178985186, -74.8079561078005, -3.260194178397674), +(200.0, 3000.0, -436175.75739772356, -549185.4363374547, -344.44119093254005, -82.21830686644749, -3.656460102899301), +(250.0, 3000.0, -418730.77296260186, -553692.0048716286, -353.48160653546154, -98.25073287757922, -4.18606993954901), +(300.0, 3000.0, -400820.425057345, -558855.2027997422, -362.90229135897596, -105.57338294105006, -4.866312147758318), +(350.0, 3000.0, -382454.3310618701, -564012.3475638301, -371.5328364791145, -99.53755833386882, -5.649029140664761), +(400.0, 3000.0, -363687.061758915, -568859.8481091476, -379.0172426654277, -96.34695228928842, -6.470288001031417), +(450.0, 3000.0, -344556.6401469649, -573921.9610491273, -386.26563154554714, -109.15934187381937, -7.29206596952), +(500.0, 3000.0, -325044.48534249625, -580058.9375075456, -394.46048336681, -138.8614852717252, -8.095500429352425), +(550.0, 3000.0, -305080.588442848, -588037.3239541976, -404.445612660329, -182.3753603471309, -8.857843030600028), +(600.0, 3000.0, -284561.07173765637, -598486.8365176627, -416.7536337742728, -237.21371234972779, -9.54691399735575), +(650.0, 3000.0, -263362.06595737237, -611863.8813496989, -431.635688612172, -298.14972511170765, -10.136431950797526), +(700.0, 3000.0, -241357.7465001661, -628223.8721990443, -448.88125802690064, -354.27276376084683, -10.627832497196039), +(750.0, 3000.0, -218448.145069981, -646966.2701516029, -467.65459183074023, -390.94777821809146, -11.064180659914806), +(800.0, 3000.0, -194590.085097332, -666768.2593295361, -486.5497318941472, -394.80296392632835, -11.528690545131157)] + + +tps_psat_al_ion_thermofun = [ +#T(C) P(bar) G0 H0 S0 Cp0 V0 +(25.0, 1.0, -483708.24280802516, -530684.3184411254, -325.13414785544245, -128.69635143198644, -4.524287301503061), +(0.0, 0.0061473168, -491667.7253655298, -526461.0853889303, -310.2911608032241, -237.08419632515674, -4.277987725604141), +(25.0, 0.031720492, -483703.86132719327, -530682.4417346035, -325.14254890964304, -128.68423196428984, -4.5257555187105725), +(50.0, 0.1234747, -475454.65853828867, -533567.3825576035, -334.44343051002596, -108.71680768871737, -4.739510188345039), +(75.0, 0.38565905, -466991.82737981674, -536325.6158085571, -342.65821909734393, -114.66956364552824, -4.976328284418958), +(100.0, 1.01325, -458323.34528331645, -539411.9483450565, -351.20266276762754, -134.08385315652342, -5.270338110941577), +(125.0, 2.3201744, -449433.417149612, -543113.8129550122, -360.77625607283704, -163.57124396977684, -5.654299423095047), +(150.0, 4.7571994, -440294.41480356833, -547632.966445222, -371.7386794083747, -198.81532769388312, -6.1616442746626925), +(175.0, 8.9180793, -430876.8760241684, -553023.0074487319, -384.0428472042028, -235.680734802627, -6.818713136637519), +(200.0, 15.536529, -421153.02246792254, -559555.9816677198, -398.1097532490698, -298.1711177234206, -7.657334465482376), +(225.0, 25.478633, -411073.26942823856, -568103.8216775215, -415.5238839692519, -405.21473312646486, -8.798258565759907), +(250.0, 39.736523, -400556.2742924387, -579527.9973412296, -437.60755729483077, -538.1778681110522, -10.47912866389862), +(275.0, 59.431281, -389534.1064722969, -593091.8526774439, -462.50190049283356, -574.1775471814568, -12.816229642891443), +(300.0, 85.837873, -378093.86936207017, -602671.2019895697, -479.00201199947537, -80.15322660861946, -14.662389102919917), +(325.0, 120.4576, -366743.572879816, -586327.219322251, -450.63331437337644, 3059.3076791226126, -7.85122170632791), +(350.0, 165.21132, -357061.32648562285, -384274.6953558837, -123.84825390397269, 46654.50019076753, 81.59597584418344), +] + +tps_psat_sio2_gems = [ +(0, 0.0061473168, -831031.54, -863724.84, 124.64846, -933.87348, 1.925035),# 0.99977821 87.484253 +(25, 0.031720492, -833412.56, -877702.96, 75.303937, -318.41846, 1.6061839),# 0.9970177 78.241212 +(50, 0.1234747, -835052.61, -882809.8, 58.750065, -120.28684, 1.4502793),# 0.98799119 69.803017 +(75, 0.38565905, -836439.66, -884596.64, 53.383001, -33.012576, 1.353989),# 0.97483689 62.239044 +(100, 1.01325, -837759.6, -884796.89, 52.807131, 12.408843, 1.2842922),# 0.95839258 55.49239 +(125, 2.3201744, -839096.3, -884131.42, 54.520022, 38.308832, 1.2264575),# 0.93907264 49.477423 +(150, 4.7571994, -840490.29, -882961.61, 57.357784, 53.487794, 1.1716236),# 0.91705774 44.102065 +(175, 8.9180793, -841960.67, -881500.41, 60.6996, 61.677479, 1.1122506),# 0.89234267 39.275148 +(200, 15.536529, -843514.37, -879899.78, 64.159054, 64.12188, 1.0391902),# 0.86474336 34.909378 +(225, 25.478633, -845150.13, -878300.99, 67.432319, 60.113988, 0.93783509),# 0.83387326 30.921883 +(250, 39.736523, -846859.57, -876885.71, 70.182809, 45.960438, 0.77993303),# 0.79907193 27.232604 +(275, 59.431281, -848625.51, -875973.78, 71.867187, 10.249988, 0.50105936),# 0.75923621 23.759658 +(300, 85.837873, -850415.37, -876312.85, 71.263704, -87.054334, -0.07746856),# 0.71240752 20.408324 +(325, 120.4576, -852159.36, -880328.56, 64.487286, -449.44611, -1.6250326),# 0.65457716 17.040386 +(350, 165.21132, -853649.42, -902227.42, 29.149126, -3510.8132, -8.7584118),# 0.57468752 13.348816 +] + +tps_psat_sio2_thermofun = [ +(0.0, 0.0061473168, -831030.3188146922, -863716.0524024032, 124.6807219926376, -934.3384864799659, 1.9252323606816022), +(25.0, 0.031720492, -833412.5666883292, -877703.4889468716, 75.30219869682232, -318.4184633089192, 1.6061839191129914), +(50.0, 0.1234747, -835052.5822357356, -882810.3333148039, 58.74832653854792, -120.28684204835005, 1.4502793003907564), +(75.0, 0.38565905, -836439.5796927373, -884597.166136166, 53.3812619749284, -33.0125788431724, 1.3539890127799956), +(100.0, 1.01325, -837759.4804451603, -884797.4212317914, 52.80539196936579, 12.408840865197613, 1.2842921789304471), +(125.0, 2.3201744, -839096.1334719093, -884131.9521382651, 54.51828239016465, 38.30882976952072, 1.2264575358315264), +(150.0, 4.7571994, -840490.079056353, -882962.1415154422, 57.35604476169336, 53.48779094237014, 1.1716236071845307), +(175.0, 8.9180793, -841960.4153832584, -881500.9419082759, 60.69786070508163, 61.67747611309854, 1.1122505995168628), +(200.0, 15.536529, -843514.073409936, -879900.3130293209, 64.15731413001181, 64.1218792055988, 1.039190259960612), +(225.0, 25.478633, -845149.7962453063, -878301.5250000455, 67.43058124111359, 60.114005937850585, 0.9378352210955291), +(250.0, 39.736523, -846859.1926521804, -876886.2344663447, 70.18107805760451, 45.96056456930593, 0.7799337945280096), +(275.0, 59.431281, -848625.0841766259, -875974.2887441505, 71.86548979745564, 10.250827913294483, 0.5010637020425329), +(300.0, 85.837873, -850414.9152243602, -876313.2503947007, 71.26221343393401, -87.04718958113303, -0.07743868033917634), +(325.0, 120.4576, -852158.8792203282, -880328.2428872865, 64.48701685704506, -449.37251923954403, -1.6248148474838855), +(350.0, 165.21132, -853648.8666352547, -902228.2166598319, 29.146951416870177, -3510.8703151995196, -8.758496107121664), +] + +tps_3kbar_sio2_gems = [ +(50, 3000, -830476.85, -872194.18, 77.440657, -241.60186, 1.5708946),# 1.0887938 78.08728 +(100, 3000, -833815.80, -877597.65, 61.531343, -24.024199, 1.3329949),# 1.0624799 63.134845 +(150, 3000, -836902.11, -876879.81, 63.250797, 42.217042, 1.209557),# 1.0329264 51.632026 +(200, 3000, -840215.86, -873981.65, 69.695623, 70.211287, 1.1268183),# 1.0009181 42.73784 +(250, 3000, -843893.44, -870088.13, 77.506605, 84.010765, 1.0593957),# 0.96682695 35.772923 +(300, 3000, -847969.74, -865689.98, 85.530898, 91.118373, 0.9947072),# 0.93082544 30.225781 +(350, 3000, -852442.33, -861037.68, 93.311285, 94.499323, 0.92428188),# 0.8930843 25.727622 +(400, 3000, -857293.59, -856277.48, 100.65867, 95.619568, 0.84099337),# 0.85387714 22.020009 +(450, 3000, -862499.87, -851497.38, 107.50849, 95.436455, 0.73827101),# 0.81362409 18.925536 +(500, 3000, -868036.23, -846742.09, 113.86718, 94.756488, 0.61032335),# 0.77288536 16.323425 +(550, 3000, -873879.28, -842017.42, 119.78878, 94.332262, 0.45302813),# 0.73231472 14.130069 +(600, 3000, -880009.25, -837293.43, 125.36002, 94.828038, 0.26516213),# 0.69258697 12.284381 +(650, 3000, -886411.19, -832511.14, 130.6855, 96.722491, 0.049508279),# 0.65432169 10.737849 +(700, 3000, -893075.49, -827594.55, 135.87136, 100.20286, -0.1867176),# 0.61802337 9.4487388 +(750, 3000, -899997.53, -822466.9, 141.00856, 105.11002, -0.43256166),# 0.58404743 8.3794023 +(800, 3000, -907176.60, -817067.32, 146.15995, 110.98553, -0.67514825),# 0.55259242 7.4954843 +] + +tps_3kbar_sio2_thermofun = [ +(50.0, 3000.0, -830476.8208154694, -872194.7073466043, 77.43891774366374, -241.6018622445966, 1.570894612928876), +(100.0, 3000.0, -833815.6803065118, -877598.1816584462, 61.52960323747993, -24.024201038150707, 1.332994916359956), +(150.0, 3000.0, -836901.9024131005, -876880.3365756492, 63.24905739678856, 42.2170404064927, 1.2095569928621477), +(200.0, 3000.0, -840215.5666781921, -873982.1788397763, 69.69388278223782, 70.21128524641327, 1.1268182676060154), +(250.0, 3000.0, -843893.0624949102, -870088.6652880274, 77.50486477469677, 84.01076276976225, 1.059395719705037), +(300.0, 3000.0, -847969.2729954666, -865690.5091923374, 85.52915746860143, 91.11837100777306, 0.9947072036574864), +(350.0, 3000.0, -852441.7789592376, -861038.209096781, 93.30954451168499, 94.4993206723989, 0.9242818765480921), +(400.0, 3000.0, -857292.9467291291, -856278.00703365, 100.65693009801521, 95.61956565971903, 0.8409933635361938), +(450.0, 3000.0, -862499.1415070419, -851497.9068126504, 107.50675170350762, 95.43645204985076, 0.7382709986806838), +(500.0, 3000.0, -868035.4102583308, -846742.6209939258, 113.86543628585007, 94.75648518204659, 0.6103233302817117), +(550.0, 3000.0, -873878.3823258805, -842017.9508867031, 119.78704274941052, 94.33225936509407, 0.45302809557709517), +(600.0, 3000.0, -880008.2648712863, -837293.959274512, 125.35827566486199, 94.82803525713524, 0.2651620827106574), +(650.0, 3000.0, -886410.1132706174, -832511.6707925296, 130.68376242007017, 96.72248749171088, 0.04950821571345728), +(700.0, 3000.0, -893074.3225209342, -827595.0787217184, 135.86961578298892, 100.20286162365888, -0.1867176844509069), +(750.0, 3000.0, -899996.2800760249, -822467.431335693, 141.00681380084242, 105.11001569804729, -0.43256176190337065), +(800.0, 3000.0, -907175.2598261723, -817067.8506783115, 146.15820896227066, 110.98552344536564, -0.6751483711924663)] + +class TestHKFGems(unittest.TestCase): + + def setUp(self): + self.engine = thermofun.ThermoEngine('pytests/Substances/Solute/database-thermofun.json') + + def almost_equal(self, table, substance, dif): + results = [] + for row in table: + T, P, G, H, S, Cp, V = row + T = T+273.15 + P = P*1e5 + + tps = self.engine.thermoPropertiesSubstance(T,P, substance) + self.assertAlmostEqual(tps.gibbs_energy.val, G, delta=dif['G']) + self.assertAlmostEqual(tps.enthalpy.val, H, delta=dif['H']) + self.assertAlmostEqual(tps.entropy.val, S, delta=dif['S']) + self.assertAlmostEqual(tps.heat_capacity_cp.val, Cp, delta=dif['Cp']) + self.assertAlmostEqual(tps.volume.val, V, delta=dif['V']) + + # row1 = T-273.15, P/1e5, tps.gibbs_energy.val, tps.enthalpy.val, tps.entropy.val, tps.heat_capacity_cp.val, tps.volume.val + # results.append(row1) + + # print(results) + # assert False + + + def test_psat_al_ion(self): + self.almost_equal(tps_psat_al_ion_gems, "Al+3", {'G': 12, 'H': 12, 'S': 0.2, 'Cp': 0.1, 'V': 0.1}) + self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + + def test_3kbar_al_ion(self): + self.almost_equal(tps_3kbar_al_ion_gems, "Al+3", {'G': 30, 'H': 45, 'S': 0.2, 'Cp': 2, 'V': 0.1}) + self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + + def test_psat_sio2(self): + self.almost_equal(tps_psat_sio2_gems, "SiO2@", {'G': 2., 'H': 10., 'S': 0.05, 'Cp': 0.5, 'V': 0.01}) + self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + + def test_3kbar_sio2(self): + self.almost_equal(tps_3kbar_sio2_gems, "SiO2@", {'G': 2., 'H': 1., 'S': 0.002, 'Cp': 0.001, 'V': 0.001}) + self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + + + + + diff --git a/python/thermohubclient/__init__.py b/pytests/Substances/Solute/test_hkf_reaktoro.py similarity index 100% rename from python/thermohubclient/__init__.py rename to pytests/Substances/Solute/test_hkf_reaktoro.py diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt index 57bc4c63..bc33f3c7 100644 --- a/python/CMakeLists.txt +++ b/python/CMakeLists.txt @@ -4,10 +4,5 @@ # Build the Python wrappers of ThermoFun library add_subdirectory(pyThermoFun) -if(TFUN_BUILD_HUBCLIENT) - add_subdirectory(pyThermoHubClient) - add_subdirectory(thermohubclient) -endif() - # Build the Python package for ThermoFun add_subdirectory(thermofun) diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index 44d71dcb..bfc8f661 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -31,10 +31,15 @@ namespace ThermoFun { void exportDatabase(py::module& m) { + auto appendData1 = static_cast(&Database::appendData); + auto appendData2 = static_cast)>(&Database::appendData); + py::class_(m, "Database") .def(py::init<>()) .def(py::init()) .def(py::init()) + .def("appendData", appendData1, "Append records to the database from a file.") + .def("appendData", appendData2, "Append records to the database from a list of JSON strings.") .def("addElement", &Database::addElement, "Add an Element instance in the database.") .def("setElement", &Database::setElement, "Sets a Element in the database. If substance exists the record will be overwriten") .def("addMapElements", &Database::addMapElements, "Add a map of Elements in the database.") diff --git a/python/pyThermoFun/pyThermoEngine.cpp b/python/pyThermoFun/pyThermoEngine.cpp index dc650381..396d4938 100644 --- a/python/pyThermoFun/pyThermoEngine.cpp +++ b/python/pyThermoFun/pyThermoEngine.cpp @@ -30,11 +30,16 @@ namespace ThermoFun { void exportThermoEngine(py::module& m) { + auto appendData1 = static_cast(&ThermoEngine::appendData); + auto appendData2 = static_cast)>(&ThermoEngine::appendData); + py::class_(m, "ThermoEngine") // .def(py::init<>()) .def(py::init()) .def(py::init()) .def(py::init()) + .def("appendData", appendData1, "Append records to the database from a file.") + .def("appendData", appendData2, "Append records to the database from a list of JSON strings.") .def("setSolventSymbol", &ThermoEngine::setSolventSymbol) .def("solventSymbol", &ThermoEngine::solventSymbol) .def("thermoPropertiesSubstance", &ThermoEngine::thermoPropertiesSubstance, (py::arg("T"), py::arg("P"), "substance")) diff --git a/python/pyThermoHubClient/CMakeLists.txt b/python/pyThermoHubClient/CMakeLists.txt deleted file mode 100644 index 7347b48b..00000000 --- a/python/pyThermoHubClient/CMakeLists.txt +++ /dev/null @@ -1,20 +0,0 @@ -# Collect the header and source files of PyThermoFun -file(GLOB_RECURSE HEADER_FILES *.hpp) -file(GLOB_RECURSE SOURCE_FILES *.cpp) - -# Include the ThermoFun/python directory -include_directories(${PROJECT_SOURCE_DIR}/python) - -# Create the PyThermoFun library -pybind11_add_module(PyThermoHubClient ${SOURCE_FILES} NO_EXTRAS) # NO_EXTRAS used to decrease linking time, but causes larger module file size - -# Link PyThermoFun against ThermoFun library -target_link_libraries(PyThermoHubClient LINK_PRIVATE ThermoFun::ThermoFun) -# Link PyThermoFun against ThermoFun library -target_link_libraries(PyThermoHubClient LINK_PRIVATE THERMOHUBCLIENT_SHARED) - -# Copy the Python extension module PyThermoFun to the build directory -add_custom_command(TARGET PyThermoHubClient POST_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ - $/../../$ - COMMENT "Copying the Python extension module PyThermoHubClient to the build directory.") diff --git a/python/pyThermoHubClient/PyThermoHubClient.cpp b/python/pyThermoHubClient/PyThermoHubClient.cpp deleted file mode 100644 index bd7ee255..00000000 --- a/python/pyThermoHubClient/PyThermoHubClient.cpp +++ /dev/null @@ -1,26 +0,0 @@ -// This file is part of ThermoFun https://bitbucket.org/gems4/thermofun/ -// ThermoFun is a framework for delivering standard state thermodynamic data. -// -// Copyright (c) 2016-2018 G.D.Miron, D.A.Kulik, A.Leal -// -// ThermoFun is free software: you can redistribute it and/or modify -// it under the terms of the GNU Lesser General Public License as -// published by the Free Software Foundation, either version 3 of -// the License, or (at your option) any later version. - -// ThermoFun is distributed in the hope that it will be useful, -// but WITHOUT ANY WARRANTY; without even the implied warranty of -// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -// GNU Lesser General Public License for more details. - -// You should have received a copy of the GNU General Public License -// along with ThermoFun code. If not, see . - -#include "PyThermoHubClient.hpp" -using namespace ThermoFun; - -PYBIND11_MODULE(PyThermoHubClient, m) -{ - // Database Client - exportDatabaseClient(m); -} \ No newline at end of file diff --git a/python/pyThermoHubClient/PyThermoHubClient.hpp b/python/pyThermoHubClient/PyThermoHubClient.hpp deleted file mode 100644 index 4e29bb07..00000000 --- a/python/pyThermoHubClient/PyThermoHubClient.hpp +++ /dev/null @@ -1,26 +0,0 @@ -// This file is part of ThermoFun https://bitbucket.org/gems4/thermofun/ -// ThermoFun is a framework for delivering standard state thermodynamic data. -// -// Copyright (c) 2016-2018 G.D.Miron, D.A.Kulik, A.Leal -// -// ThermoFun is free software: you can redistribute it and/or modify -// it under the terms of the GNU Lesser General Public License as -// published by the Free Software Foundation, either version 3 of -// the License, or (at your option) any later version. - -// ThermoFun is distributed in the hope that it will be useful, -// but WITHOUT ANY WARRANTY; without even the implied warranty of -// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -// GNU Lesser General Public License for more details. - -// You should have received a copy of the GNU General Public License -// along with ThermoFun code. If not, see . - -// pybind11 includes -#include -namespace py = pybind11; - -namespace ThermoFun { - // Database Client - void exportDatabaseClient(py::module& m); -} // namespace ThermoFun diff --git a/python/pyThermoHubClient/pyDatabaseClient.cpp b/python/pyThermoHubClient/pyDatabaseClient.cpp deleted file mode 100644 index 4bef7a76..00000000 --- a/python/pyThermoHubClient/pyDatabaseClient.cpp +++ /dev/null @@ -1,44 +0,0 @@ -// This file is part of ThermoFun https://bitbucket.org/gems4/thermofun/ -// ThermoFun is a framework for delivering standard state thermodynamic data. -// -// Copyright (c) 2016-2018 G.D.Miron, D.A.Kulik, A.Leal -// -// ThermoFun is free software: you can redistribute it and/or modify -// it under the terms of the GNU Lesser General Public License as -// published by the Free Software Foundation, either version 3 of -// the License, or (at your option) any later version. - -// ThermoFun is distributed in the hope that it will be useful, -// but WITHOUT ANY WARRANTY; without even the implied warranty of -// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -// GNU Lesser General Public License for more details. - -// You should have received a copy of the GNU General Public License -// along with ThermoFun code. If not, see . - -// pybind11 includes -#include -#include -namespace py = pybind11; - -// ThermoFun includes -#include -#include -#include - - -namespace ThermoFun { - -void exportDatabaseClient(py::module& m) -{ - py::class_(m, "DatabaseClient") - .def(py::init<>()) - .def("recordsFromThermoDataSet", &DatabaseClient::recordsFromThermoDataSet,"Get database records belonging to given ThermoDataSet symbol") - ; - - m.def("setDatabaseConnectionFilePath", &setDatabaseConnectionFilePath,"Set path to the database connection preferences file."); -// m.def("databaseFromRecordList", &databaseFromRecordList,"Returns a ThermoFun database given a record list and database client"); - m.def("databaseFromRecordList", (Database (*)(DatabaseClient, List_VertexId_VertexType) ) &databaseFromRecordList, - "Returns a ThermoFun database given a record list and database client", pybind11::arg("databaseclient"), pybind11::arg("records")); -} -} diff --git a/python/tests/Resources/aq17.json b/python/tests/Resources/aq17.json deleted file mode 100644 index 57c1c573..00000000 --- a/python/tests/Resources/aq17.json +++ /dev/null @@ -1,24790 +0,0 @@ -[ -{ - "_id" : "59940dbdee4e485c00000000", - "_type" : "vertex", - "_label" : "substance", - "properties" : { - "symbol" : "Al(OH)2+", - "sourcetdb" : 20, - "formula" : "Al(OH)2+", - "name" : "Al(OH)2+", - "class_" : 2, - "aggregate_state" : 4, - "standard_cscale" : 0, - "Tst" : 298.15, - "Pst" : 100000, - "formula_charge" : 1, - "mass_per_mole" : 60.9962005615234, - "s_density" : { - "name" : "sDens" - }, - "sm_volume" : { - "name" : "sV0", - "values" : [ - 0.385075271129608 - ], - "errors" : [ - 0 - ] - }, - "sm_gibbs_energy" : { - "name" : "sG0", - "values" : [ - -898292 - ] - }, - "sm_enthalpy" : { - "name" : "sH0", - "values" : [ - -995581 - ] - }, - "sm_entropy_f" : { - "name" : "sSf" - }, - "sm_entropy_abs" : { - "name" : "sS0", - "values" : [ - -27.5300006866455 - ] - }, - "sm_heat_capacity_p" : { - "name" : "sCp0", - "values" : [ - 40.8652305603027 - ], - "errors" : [ - 0 - ] - }, - "m_compressibility" : { - "name" : "betaT" - }, - "m_expansivity" : { - "name" : "alphaP" - }, - "method_genEoS" : 119, - 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zR!grWeKh88^h(l4WA;$5Bz-hy!S%u&{;enf7gcG;{E}X`IDIruG?KXkUihyjve6@% z`=TqYTw?B%WbVr@F{iFyG8$vfTEAp8#@xGp$ww<mih6ZpqwvSK0CWSTc9;xjrjq*PvSE_)6xk^&uF^+*c;-@awMbC7FBI pR3({vqZdi$jvoZ9m*Fg#d!rNWoP@&0@x@Q(j;S5K6Zn5B@H03x+|2+0 diff --git a/python/tests/Resources/data/schemas/aragraphdb.schema.json b/python/tests/Resources/data/schemas/aragraphdb.schema.json deleted file mode 100644 index d53550cb..00000000 --- a/python/tests/Resources/data/schemas/aragraphdb.schema.json +++ /dev/null @@ -1,4021 +0,0 @@ -{ - "name": "aragraphdb", - "doc": "Apache Thrift IDL definition for AQL and ArangoDB graph database interface\n", - "namespaces": { - "*": "graph" - }, - "includes": [ -"prop", -"datasource", -"element", -"substance", -"reaction", -"reactionset", -"thermodataset", -"interaction", -"mixingmodel", -"kineticrate", -"kineticmodel", -"phase", -"compound", -"constituent", -"ingredient", -"chemeqsysdef", -"chemeqsysrecipe", -"chemeqspeciation" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "VertexDataSource", - "doc": "Datasource vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.3.0", "6.2" ], - "to_key": [ "6.1" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\" in MongoDB (may be absent in ArangoDB)\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label is \"datasource\" for all datasources: goes to the name of collection in ArangoDB\n", - "required": "required", - "default": "datasource" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "datasource.DataSource" - }, - "doc": "properties of datasource as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexElement", - "doc": "Element vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.3","6.13", "6.5"], - "to_key": [ "6.1", "6.2", "6.5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\" in MongoDB (may be absent in ArangoDB)\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label is \"element\" for all elements: goes into the name of collection in ArangoDB\n", - "required": "required", - "default": "element" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "element.Element" - }, - "doc": "properties of element as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexSubstance", - "doc": "Substance vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.5", "6.3", "6.6", "6.2" ], - "to_key": [ "properties.symbol", "properties.class_", "properties.sourcetdb" ], - "to_unique": [ "properties.symbol", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all substances\n", - "required": "required", - "default": "substance" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.Substance" - }, - "doc": "properties of substance as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReaction", - "doc": "Reaction vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.4", "6.3", "6.6", "6.2" ], - "to_key": [ "properties.symbol", "properties.sourcetdb", "properties.level" ], - "to_unique": [ "properties.symbol", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactions\n", - "required": "required", - "default": "reaction" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.Reaction" - }, - "doc": "properties of reaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReactionSet", - "doc": "Reactionset vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.4", "6.3", "6.8" ], - "to_key": [ "properties.symbol", "properties.stype", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "reactionset" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reactionset.ReactionSet" - }, - "doc": "properties of reactionset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexThermoDataSet", - "doc": "Thermodataset vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.4", "6.8" ], - "to_key": [ "properties.symbol", "properties.stype", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "thermodataset" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "thermodataset.ThermoDataSet" - }, - "doc": "properties of thermodataset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexInteraction", - "doc": "Interaction vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4", "6.5", "6.6" ], - "to_key": [ "properties.symbol", "properties.sourcetdb", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all interactions\n", - "required": "required", - "default": "interaction" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "interaction.Interaction" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexMixingModel", - "doc": "MixingModel vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.6" ], - "to_key": [ "properties.symbol", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all mixingmodels\n", - "required": "required", - "default": "mixingmodel" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "mixingmodel.MixingModel" - }, - "doc": "properties of mixingmodel as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexKineticRate", - "doc": "KineticRate vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4", "6.5", "6.6" ], - "to_key": [ "properties.symbol", "properties.sourcetdb", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all kinetic rates\n", - "required": "required", - "default": "kineticrate" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "kineticrate.KineticRate" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexKineticModel", - "doc": "KineticModel vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all mixingmodels\n", - "required": "required", - "default": "kineticmodel" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "kineticmodel.KineticModel" - }, - "doc": "properties of kineticmodel as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexPhase", - "doc": "Phase vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.4", "6.5", "6.6", "6.7" ], - "to_key": [ "properties.symbol", "properties.aggregate_state", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all phases\n", - "required": "required", - "default": "phase" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "phase.Phase" - }, - "doc": "properties of phase as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexCompound", - "doc": "Composition compound entity vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition compound entities\n", - "required": "required", - "default": "compound" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "compound.Compound" - }, - "doc": "properties of composition compound as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexConstituent", - "doc": "Composition constituent entity vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.6", "6.7" ], - "to_key": [ "properties.symbol" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition entities\n", - "required": "required", - "default": "constituent" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "constituent.Constituent" - }, - "doc": "properties of composition constituent as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexIngredient", - "doc": "Composition ingredient entity vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.6", "6.7" ], - "to_key": [ "properties.symbol" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition entities\n", - "required": "required", - "default": "ingredient" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "ingredient.Ingredient" - }, - "doc": "properties of composition ingredient as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysDef", - "doc": "Chemical system definition (chemsysdef) vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.5" ], - "to_key": [ "properties.symbol", "properties.cesdtyp", "properties.thermodataset" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system definitions\n", - "required": "required", - "default": "chemeqsysdef" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysdef.ChemEqSysDef" - }, - "doc": "properties of chemsystdef as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysRecipe", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4" ], - "to_key": [ "properties.symbol", "properties.chemeqsysdef" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqsysrecipe" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysrecipe.ChemEqSysRecipe" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSpeciation", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4", "6.5" ], - "to_key": [ "properties.symbol", "properties.chemeqsysrecipe" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqspeciation" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqspeciation.ChemEqSpeciation" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "Citing", - "doc": "Edge: citing (properties for citing edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_field", - "typeId": "string", - "doc": "Data field path connected to DS e.g. { \"for_field\": \"properties.entropy.values.0\" }\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCiting", - "doc": "Edge of type \"citing\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (the name of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"citing\"\n", - "required": "required", - "default": "citing" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Citing" - }, - "doc": "Properties of citing edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Inherits", - "doc": "Edge inherits (properties for inherits edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_property", - "typeId": "string", - "doc": "Fieldpath or short name for property, e.g. \"for_property\" \"sG0\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"equal\" } | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInherits", - "doc": "Edge of type \"inherits\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"inherits\"\n", - "required": "required", - "default": "inherits" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Inherits" - }, - "doc": "Properties of inherits edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Sstate", - "doc": "Edge sstate: connecting a substance representing a standard state of an element to the corresponding element\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient of element in substance, e.g. 1 for C; 2 for O2\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSstate", - "doc": "Edge of type \"sstate\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sstate\"\n", - "required": "required", - "default": "sstate" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Sstate" - }, - "doc": "Properties of sstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Takes", - "doc": "Edge: takes (properties for \"takes\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient: negative for reactants, positive for products { \"SC\": -0.5 }\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rct", - "typeId": "i32", - "doc": "Reaction component type: enum validated with class ReactionComponentType\n", - "class": "ReactionComponentType", - "required": "req_out" - } - ] - }, - { - "name": "EdgeTakes", - "doc": "Edge of type \"takes\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"takes\"\n", - "required": "required", - "default": "takes" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Takes" - }, - "doc": "Properties of takes edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Defines", - "doc": "Edge defines (properties for defines edges) for product substance defined via reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_prop", - "typeId": "string", - "doc": "This string contains one of the keywords for substance properties, e.g. \"for_prop\" \"whole\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"retrieved\" } | ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (color) of this reaction 0 | 1 | 2 | 3 | 4 | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeDefines", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"defines\"\n", - "required": "required", - "default": "defines" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Defines" - }, - "doc": "Properties of defines edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Master", - "doc": "Edge master (properties for master edges) for master species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ms_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMaster", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"master\"\n", - "required": "required", - "default": "master" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Master" - }, - "doc": "Properties of master edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Product", - "doc": "Edge product (properties for product edges) for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ps_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProduct", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"product\"\n", - "required": "required", - "default": "product" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Product" - }, - "doc": "Properties of product edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Prodreac", - "doc": "Edge: Prodreac (properties for \"prodreac\" edges) defining reactions for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_ps", - "typeId": "string", - "doc": "This string contains sybmol of substance - one of the product species\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProdreac", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"prodreac\"\n", - "required": "required", - "default": "prodreac" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Prodreac" - }, - "doc": "Properties of prodreac edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Combined", - "doc": "Edge: Combined (properties for \"combined\" edges) defining reactions combined in an isocoulombic reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "coeff", - "typeId": "double", - "doc": "coefficient of the combined reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rc_type", - "typeId": "i32", - "doc": "Type of combined reaction, INVESTIGATED or MODEL\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCombined", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2","8.3", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"combined\"\n", - "required": "required", - "default": "combined" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Combined" - }, - "doc": "Properties of combined edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Basis", - "doc": "Edge: Basis (linking to elements or ligands or other basis species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "b_type", - "typeId": "string", - "doc": "Type of basis component\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBasis", - "doc": "Edge of type \"basis\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"basis\"\n", - "required": "required", - "default": "basis" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Basis" - }, - "doc": "Properties of basis edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Pulls", - "doc": "Edge: Pulls (linking to substances or master species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgePulls", - "doc": "Edge of type \"pulls\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"pulls\"\n", - "required": "required", - "default": "pulls" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Pulls" - }, - "doc": "Properties of pulls edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Involves", - "doc": "Edge: Involves (linking to Reactionset instance for LMA_TDS)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInvolves", - "doc": "Edge of type \"involves\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"involves\"\n", - "required": "required", - "default": "involves" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Involves" - }, - "doc": "Properties of involves edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Interacts", - "doc": "Edge: interacts (properties for \"interacts\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInteracts", - "doc": "Edge of type \"interacts\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"interacts\"\n", - "required": "required", - "default": "interacts" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Interacts" - }, - "doc": "Properties of interacts edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Specific", - "doc": "Edge: specific (properties for \"specific\" edges connecting interactions with mixingmodel\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSpecific", - "doc": "Edge of type \"specific\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"specific\"\n", - "required": "required", - "default": "specific" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Specific" - }, - "doc": "Properties of specific edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Mechanism", - "doc": "Edge: kinetics (properties for \"mechanism\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated mechanism)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Generic order of kinetics for this mechanism in the phase\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMechanism", - "doc": "Edge of type \"mechanism\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2","8.3", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"mechahism\"\n", - "required": "required", - "default": "mechanism" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Mechanism" - }, - "doc": "Properties of kinetics edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Mixing", - "doc": "Edge: kinetic link to species used in activity terms (properties for \"kinspecies\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Order (power at activity) for this mechanism relative to the species (substance or moiety)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMixing", - "doc": "Edge of type \"kinspecies\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"mixing\"\n", - "required": "required", - "default": "mixing" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Mixing" - }, - "doc": "Properties of kinspecies edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Kinetics", - "doc": "Edge: kinetics (properties for \"mechanism\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated mechanism)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Generic order of kinetics for this mechanism in the phase\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeKinetics", - "doc": "Edge of type \"mechanism\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"mechahism\"\n", - "required": "required", - "default": "kinetics" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Kinetics" - }, - "doc": "Properties of kinetics edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Component", - "doc": "Edge component (properties for phase end member) for components in phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "pc_type", - "class": "SubstanceClass", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of phase component - validated by enum class SubstanceClass in prop\n", - "required": "req_out", - "default": { - "0": "SC_COMPONENT" - } - }, - { - "key": 2, - "name": "pc_conscale", - "class": "ConcentrationScale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Concentration scale used in this phase model of mixing\n", - "required": "req_out", - "default": { - "0": "C_UNITY" - } - }, - { - "key": 3, - "name": "pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this component in the phase e.g. Kielland ion radius\n", - "required": "req_out" - }, - { - "key": 4, - "name": "pc_uptake", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional parameters for the uptake kinetics model (UUCM)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeComponent", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5", "8.1" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"component\"\n", - "required": "required", - "default": "component" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of component edge\n", - "required": "req_out" - } - ] - }, - { - "name": "SiteMoiety", - "doc": "Edge sitemoiety (properties for moiety) for phase with sublattice model of mixing\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "sm_type", - "class": "SpeciesTypeRS", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of edge - validated by enum class SpeciesTypeRS\n", - "required": "req_out", - "default": { - "5": "SC_SITEMOIETY" - } - }, - { - "key": 2, - "name": "mo_pc_conscale", - "class": "ConcentrationScale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Concentration scale used in this phase model of mixing for this moiety\n", - "required": "req_out", - "default": { - "8": "C_SITEFRACTION" - } - }, - { - "key": 3, - "name": "site_index", - "typeId": "i16", - "doc": "Index of site (sublattice) to which this moiety is assigned\n", - "required": "req_out", - "default": 0 - }, - { - "key": 4, - "name": "mo_pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this site moiety\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSiteMoiety", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.3","8.4", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sitemoiety\"\n", - "required": "required", - "default": "sitemoiety" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of sitemoiety edge\n", - "required": "req_out" - } - ] - }, - { - "name": "AddsTo", - "doc": "Edge: AddsTo (linking to substance, constituent or ingredient formula)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "amount", - "typeId": "double", - "doc": "amount added\n", - "required": "req_out" - }, - { - "key": 2, - "name": "unit_a", - "typeId": "string", - "doc": "units of measurement for this quantity\n", - "required": "req_out" - }, - { - "key": 3, - "name": "mass", - "typeId": "double", - "doc": "mass added\n", - "required": "req_out" - }, - { - "key": 4, - "name": "unit_m", - "typeId": "string", - "doc": "units of measurement for mass\n", - "required": "req_out" - }, - { - "key": 5, - "name": "extent", - "typeId": "double", - "doc": "reaction extent for linked object\n", - "required": "req_out" - }, - { - "key": 6, - "name": "mode", - "typeId": "bool", - "doc": "mode of addition: false: replacing \"composition\" field in the To vertex; true: adding to it\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeAddsTo", - "doc": "Edge of type \"addsto\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"adds\"\n", - "required": "required", - "default": "addsto" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "AddsTo" - }, - "doc": "Properties of adds edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Collect", - "doc": "Edge: Colllect (linking to phases)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "rank", - "typeId": "i32", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCollect", - "doc": "Edge of type \"collects\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"collects\"\n", - "required": "required", - "default": "collect_" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Collect" - }, - "doc": "Properties of collects edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Uses", - "doc": "Edge: Uses (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeUses", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"uses\"\n", - "required": "required", - "default": "uses" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Uses" - }, - "doc": "Properties of uses edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Belongs", - "doc": "Edge: Belongs (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBelongs", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"belongs\"\n", - "required": "required", - "default": "belongs" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Belongs" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Yields", - "doc": "Edge: Yields (linking from recipe to speciation)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Iniguess", - "typeId": "string", - "required": "req_out" - }, - { - "key": 2, - "name": "Time", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeYields", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"yields\"\n", - "required": "required", - "default": "yields" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Yields" - }, - "doc": "Properties of yields edge\n", - "required": "req_out" - } - ] - }, - { - "name": "EqState", - "doc": "Edge: EqState (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "T", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "P", - "typeId": "double", - "required": "req_out" - }, - { - "key": 3, - "name": "V", - "typeId": "double", - "required": "req_out" - }, - { - "key": 4, - "name": "H", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "U", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "S", - "typeId": "double", - "required": "req_out" - } - ] - }, - { - "name": "EdgeEqState", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2","8.3", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"EqState\"\n", - "required": "required", - "default": "eqstate" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EqState" - }, - "doc": "Properties of eqstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "MadeOf", - "doc": "Edge: MadeOf (linking recipe to recipe, constituent to constituent, etc.)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "composition", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "unit", - "typeId": "string", - "doc": "units of measurement for this quantity\n", - "required": "req_out" - }, - { - "key": 3, - "name": "mode", - "typeId": "bool", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMadeOf", - "doc": "Edge of type \"MadeOf\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"madeof\"\n", - "required": "required", - "default": "madeof" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "MadeOf" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Vertex", - "doc": "Generalized vertex\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "v_datasource", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexDataSource" - }, - "required": "optional" - }, - { - "key": 2, - "name": "v_element", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexElement" - }, - "required": "optional" - }, - { - "key": 3, - "name": "v_substance", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexSubstance" - }, - "required": "optional" - }, - { - "key": 4, - "name": "v_reaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReaction" - }, - "required": "optional" - }, - { - "key": 5, - "name": "v_reactionset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReactionSet" - }, - "required": "optional" - }, - { - "key": 6, - "name": "v_thermodataset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexThermoDataSet" - }, - "required": "optional" - }, - { - "key": 7, - "name": "v_interaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexInteraction" - }, - "required": "optional" - }, - { - "key": 8, - "name": "v_mixingmodel", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexMixingModel" - }, - "required": "optional" - }, - { - "key": 9, - "name": "v_kineticrate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexKineticRate" - }, - "required": "optional" - }, - { - "key": 10, - "name": "v_kineticmodel", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexKineticModel" - }, - "required": "optional" - }, - { - "key": 11, - "name": "v_phase", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexPhase" - }, - "required": "optional" - }, - { - "key": 12, - "name": "v_chemeqsysdef", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysDef" - }, - "required": "optional" - }, - { - "key": 13, - "name": "v_compound", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexCompound" - }, - "required": "optional" - }, - { - "key": 14, - "name": "v_constituent", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexConstituent" - }, - "required": "optional" - }, - { - "key": 15, - "name": "v_ingredient", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexIngredient" - }, - "required": "optional" - }, - { - "key": 16, - "name": "v_chemeqsysrecipe", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysRecipe" - }, - "required": "optional" - }, - { - "key": 17, - "name": "v_chemeqspeciation", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSpeciation" - }, - "required": "optional" - } - ] - }, - { - "name": "Edge", - "doc": "Generalized edge\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "e_citing", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCiting" - }, - "required": "optional" - }, - { - "key": 2, - "name": "e_inherits", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInherits" - }, - "required": "optional" - }, - { - "key": 3, - "name": "e_sstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSstate" - }, - "required": "optional" - }, - { - "key": 4, - "name": "e_takes", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeTakes" - }, - "required": "optional" - }, - { - "key": 5, - "name": "e_defines", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeDefines" - }, - "required": "optional" - }, - { - "key": 6, - "name": "e_master", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMaster" - }, - "required": "optional" - }, - { - "key": 7, - "name": "e_product", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProduct" - }, - "required": "optional" - }, - { - "key": 8, - "name": "e_prodreac", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProdreac" - }, - "required": "optional" - }, - { - "key": 9, - "name": "e_combined", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCombined" - }, - "required": "optional" - }, - { - "key": 10, - "name": "e_basis", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBasis" - }, - "required": "optional" - }, - { - "key": 11, - "name": "e_pulls", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgePulls" - }, - "required": "optional" - }, - { - "key": 12, - "name": "e_involves", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInvolves" - }, - "required": "optional" - }, - { - "key": 13, - "name": "e_interacts", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInteracts" - }, - "required": "optional" - }, - { - "key": 14, - "name": "e_specific", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSpecific" - }, - "required": "optional" - }, - { - "key": 15, - "name": "e_mechanism", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMechanism" - }, - "required": "optional" - }, - { - "key": 16, - "name": "e_mixing", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMixing" - }, - "required": "optional" - }, - { - "key": 17, - "name": "e_kinetics", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeKinetics" - }, - "required": "optional" - }, - { - "key": 18, - "name": "e_component", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeComponent" - }, - "required": "optional" - }, - { - "key": 19, - "name": "e_sitemoiety", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSiteMoiety" - }, - "required": "optional" - }, - { - "key": 20, - "name": "e_addsto", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeAddsTo" - }, - "required": "optional" - }, - { - "key": 21, - "name": "e_collect", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCollect" - }, - "required": "optional" - }, - { - "key": 22, - "name": "e_uses", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeUses" - }, - "required": "optional" - }, - { - "key": 23, - "name": "e_belongs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBelongs" - }, - "required": "optional" - }, - { - "key": 24, - "name": "e_yields", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeYields" - }, - "required": "optional" - }, - { - "key": 25, - "name": "e_eqstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeEqState" - }, - "required": "optional" - }, - { - "key": 26, - "name": "e_madeof", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMadeOf" - }, - "required": "optional" - } - ] - }, - { - "name": "GraphData", - "doc": "Generalized graph data (file)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "doc": "Mode of rendering NORMAL [ | EXTENDED | COMPACT ]\n", - "required": "req_out", - "default": "NORMAL" - }, - { - "key": 2, - "name": "vertices", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Vertex" - } - }, - "doc": "List of vertices (documents), can be empty (followed by only graph edges)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "edges", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Edge" - } - }, - "doc": "list of edges (graph links), can be empty for a non-graph data (with only documents)\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/chemeqspeciation.schema.json b/python/tests/Resources/data/schemas/chemeqspeciation.schema.json deleted file mode 100644 index 15f9619a..00000000 --- a/python/tests/Resources/data/schemas/chemeqspeciation.schema.json +++ /dev/null @@ -1,242 +0,0 @@ -{ - "name": "chemeqspeciation", - "doc": "Apache Thrift IDL definition for the chemical system (partial) equilibrium speciation\n", - "namespaces": { - "*": "chemeqspeciation" - }, - "includes": [ -"prop", -"chemeqsysdef", -"chemeqsysrecipe" - ], - "enums": [ - { - "name": "ChemEqSpeciationType", - "members": [ - { - "name": "EQS_COMPLETE", - "value": 0, - "doc": "Complete equilibrium state - no kinetic controls\n" - }, - { - "name": "EQS_PARTIAL", - "value": 1, - "doc": "Partial equilibrium state - some species and phases under kinetic control\n" - }, - { - "name": "EQS_LOCAL", - "value": 2, - "doc": "Local partial equilibrium state from reactive transport simulation\n" - }, - { - "name": "EQS_OTHER", - "value": 101, - "doc": "Other types of equilibrium state\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ChemEqSpeciation", - "doc": "and to its parent ChemEqSysDef record via the edge \"Belongs\"\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this speciation e.g. \"eqs_in_pw+bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Name comment of the recipe (e.g. \"equilibrium speciation for bentonite+porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "csdtype", - "class": "csdType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of this chemical equilibrium calculation\n", - "required": "req_out", - "default": { - "0": "CSD_GEM" - } - }, - { - "key": 4, - "name": "cestype", - "class": "ChemEqSpeciationType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of this chemical equilibrium speciation\n", - "required": "req_out", - "default": { - "0": "EQS_COMPLETE" - } - }, - { - "key": 5, - "name": "chemeqsysdef", - "typeId": "string", - "doc": "Symbol of chemeqsysdef to which this speciation belongs - via \"belongs\" link\n", - "required": "req_out" - }, - { - "key": 6, - "name": "chemeqsysrecipe", - "typeId": "string", - "doc": "Symbol of chemeqsysrecipe that yileds this speciation via \"yields\" link\n", - "required": "req_out" - }, - { - "key": 7, - "name": "initialGuess", - "class": "InitialGuessType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of the initial guess used\n", - "required": "req_out" - }, - { - "key": 8, - "name": "Temperature", - "typeId": "double", - "doc": "Temperature, degK\n", - "required": "req_out" - }, - { - "key": 9, - "name": "Pressure", - "typeId": "double", - "doc": "Pressure, Pa\n", - "required": "req_out" - }, - { - "key": 10, - "name": "Volume", - "typeId": "double", - "doc": "Volume (constraining the system), m^3\n", - "required": "req_out" - }, - { - "key": 11, - "name": "system", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TDSProperties" - }, - "doc": "Properties of the whole system\n", - "required": "req_out" - }, - { - "key": 12, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.TDSProperties" - } - }, - "doc": "Properties of phases-solutions\n", - "required": "req_out" - }, - { - "key": 21, - "name": "masters", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of symbols of master species (from chemsysdef)\n", - "required": "req_out" - }, - { - "key": 22, - "name": "nmsp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Bulk composition in moles of master species\n", - "required": "req_out" - }, - { - "key": 25, - "name": "dataSources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 26, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ChemEqSpeciations", - "doc": "Definition of an array of calculated speciations\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "speciations", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ChemEqSpeciation" - } - }, - "doc": "List of CemGEMS chemical system speciations\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/chemeqsysdef.schema.json b/python/tests/Resources/data/schemas/chemeqsysdef.schema.json deleted file mode 100644 index e6769303..00000000 --- a/python/tests/Resources/data/schemas/chemeqsysdef.schema.json +++ /dev/null @@ -1,376 +0,0 @@ -{ - "name": "chemeqsysdef", - "doc": "Apache Thrift IDL definition for the chemsystem service interface\n", - "namespaces": { - "*": "chemeqsysdef" - }, - "includes": [ -"prop", -"element", -"substance", -"reactionset", -"thermodataset", -"phase" - ], - "enums": [ - { - "name": "csdType", - "doc": "classes (types) of chemsysdefs\n", - "members": [ - { - "name": "CSD_GEM", - "value": 0, - "doc": "GEM-type chemical system\n" - }, - { - "name": "CSD_LMA", - "value": 1, - "doc": "LMA-type chemical system definition\n" - }, - { - "name": "CSD_UNI", - "value": 2, - "doc": "Universal system definition (for exporting both )\n" - }, - { - "name": "CSD_REF", - "value": 3, - "doc": "Reference system definition\n" - }, - { - "name": "CSD_OTHER", - "value": 101, - "doc": "other type\n" - } - ] - } - ], - "typedefs": [ - { - "name": "dcrow", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "row of stoichiometry matrix for DC (substance)\n" - } - ], - "structs": [ - { - "name": "ChemEqSysDef", - "doc": "description of chemical system definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this chemsysdef set\n", - "required": "required" - }, - { - "key": 2, - "name": "csdtyp", - "class": "csdType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "type of chemsysdef - validate with class csdType\n", - "required": "required", - "default": { - "0": "CSD_GEM" - } - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also csdinvolves link)\n", - "required": "required" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "Full name comment of the chemsysdef (not compulsory)\n", - "required": "req_out" - }, - { - "key": 6, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of element symbols and infos, a subset of the thermodataset list\n", - "required": "req_out" - }, - { - "key": 8, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "phase.PhaseInfo" - } - }, - "doc": "can be constructed automatically using \"Collect\" edges to phases\n", - "required": "req_out" - }, - { - "key": 10, - "name": "nspiph", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "numbers of species (DCs) in phases\n", - "required": "req_out" - }, - { - "key": 11, - "name": "nphsol", - "typeId": "i32", - "doc": "number of phases - solutions\n", - "required": "req_out" - }, - { - "key": 12, - "name": "substances", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "doc": "list of chemical species symbols (arranged by phases) - a subset of that in thermodataset\n", - "required": "req_out" - }, - { - "key": 14, - "name": "speciesMap", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of species symbols and types (class SpeciesTypeRS) - a re-sorted subset, for LMA-type\n", - "required": "req_out" - }, - { - "key": 17, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "lower and upper T, P limits fof applicability\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 18, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 19, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ChemEqSysDefs", - "doc": "Definition of an array of recipes and data for chemical system definitions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "systems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ChemEqSysDef" - } - }, - "doc": "List of chemical system definitions\n", - "required": "req_out" - } - ] - }, - { - "name": "chemsysdefdata", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelements", - "typeId": "i32", - "required": "req_out" - }, - { - "key": 2, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "required": "req_out" - }, - { - "key": 3, - "name": "bic", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 5, - "name": "Nspecies", - "typeId": "i32", - "required": "req_out" - }, - { - "key": 6, - "name": "species", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "required": "req_out" - }, - { - "key": 7, - "name": "ndc", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 8, - "name": "A", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "list", - "elemType": { - "typeId": "list", - "elemTypeId": "double" - } - }, - "required": "req_out" - }, - { - "key": 13, - "name": "Nphases", - "typeId": "i32", - "required": "req_out" - }, - { - "key": 14, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "phase.PhaseInfo" - } - }, - "required": "req_out" - }, - { - "key": 15, - "name": "nph", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 16, - "name": "ndcinph", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "required": "req_out" - }, - { - "key": 19, - "name": "processedCSD", - "typeId": "bool", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/chemeqsysrecipe.schema.json b/python/tests/Resources/data/schemas/chemeqsysrecipe.schema.json deleted file mode 100644 index cd4e0505..00000000 --- a/python/tests/Resources/data/schemas/chemeqsysrecipe.schema.json +++ /dev/null @@ -1,427 +0,0 @@ -{ - "name": "chemeqsysrecipe", - "doc": "Apache Thrift IDL definition for the chemical system recipe\n", - "namespaces": { - "*": "chemeqsysrecipe" - }, - "includes": [ -"prop", -"element", -"phase", -"chemeqsysdef", -"ingredient", -"compound" - ], - "enums": [ - { - "name": "SysRecipeType", - "members": [ - { - "name": "RCP_FORWARD", - "value": 0, - "doc": "Forward equilibrium modeling recipe - speciation from bulk composition, T and P\n" - }, - { - "name": "RCP_INVERSE", - "value": 1, - "doc": "Inverce modeling recipe - some activities, concentrations, ... known; bc, T, P to be determined\n" - }, - { - "name": "RCP_OTHER", - "value": 101, - "doc": "Other types of recipe\n" - } - ] - }, - { - "name": "InitialGuessType", - "members": [ - { - "name": "START_COLD", - "value": 0, - "doc": "Cold start\n" - }, - { - "name": "START_WARM", - "value": 1, - "doc": "Warm start\n" - }, - { - "name": "START_OTHER", - "value": 101, - "doc": "other\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ChemEqSysRecipe", - "doc": "should be connected to its parent ChemEqSysDef record via the edge \"Belongs\"\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this recipe e.g. \"pw+bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Name comment of the recipe (e.g. \"bentonite+porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Optional shortcut formula of 1 mole of this constituent e.g. Fe | Fe2O3 | Fe+2\n", - "required": "req_out" - }, - { - "key": 4, - "name": "recipeType", - "class": "SysRecipeType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of this recipe - validate with class SysRecipeType\n", - "required": "req_out", - "default": { - "0": "RCP_FORWARD" - } - }, - { - "key": 5, - "name": "chemeqSysdef", - "typeId": "string", - "doc": "should be connected to this parent ChemEqSysDef record via the edge \"Belongs\"\n", - "required": "req_out", - "default": "CSD#1" - }, - { - "key": 6, - "name": "initialGuessType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of initial guess for GEMS3K to use, validate with class InitialGuessType\n", - "required": "req_out", - "default": { - "0": "START_COLD" - } - }, - { - "key": 7, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 11, - "name": "quantity", - "typeId": "double", - "doc": "Amount\/mass of the recipe material (to normalize the contributions from ingredients and formulae\n", - "required": "req_out", - "default": 1 - }, - { - "key": 12, - "name": "unit_q", - "typeId": "string", - "doc": "Units\n", - "required": "req_out", - "default": "kg" - }, - { - "key": 13, - "name": "density", - "typeId": "double", - "doc": "Initial volume or density of the recipe\n", - "required": "req_out", - "default": 0 - }, - { - "key": 14, - "name": "unit_d", - "typeId": "string", - "doc": "Units\n", - "required": "req_out", - "default": "kg\/m^3" - }, - { - "key": 15, - "name": "ss_area", - "typeId": "double", - "doc": "Specific surface area\n", - "required": "req_out", - "default": 0 - }, - { - "key": 16, - "name": "unit_a", - "typeId": "string", - "doc": "Units for area\n", - "required": "req_out", - "default": "m^2\/kg" - }, - { - "key": 17, - "name": "enthalpy", - "typeId": "double", - "doc": "Enthalpy content\n", - "required": "req_out" - }, - { - "key": 18, - "name": "unit_h", - "typeId": "string", - "doc": "Units of measurement for enthalpy\n", - "required": "req_out", - "default": "kJ\/kg" - }, - { - "key": 19, - "name": "heat_capacity", - "typeId": "double", - "doc": "Heat capacity of this consituent in J\/K\/kg\n", - "required": "req_out" - }, - { - "key": 20, - "name": "unit_cp", - "typeId": "string", - "required": "req_out", - "default": "J\/K\/kg" - }, - { - "key": 21, - "name": "pressure", - "typeId": "double", - "doc": "Total pressure P\n", - "required": "req_out", - "default": 0.1 - }, - { - "key": 22, - "name": "unit_p", - "typeId": "string", - "doc": "Units of pressure\n", - "required": "req_out", - "default": "MPa" - }, - { - "key": 23, - "name": "temperature", - "typeId": "double", - "doc": "Total temperature P\n", - "required": "req_out", - "default": 25 - }, - { - "key": 24, - "name": "unit_t", - "typeId": "string", - "doc": "Units of temperature\n", - "required": "req_out", - "default": "degC" - }, - { - "key": 27, - "name": "ingredients", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ingredient.Ingredient" - } - }, - "doc": "can be constructed automatically using \"AddTo\" edges from ingredients\n", - "required": "req_out" - }, - { - "key": 29, - "name": "scalvals", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.ScalingValues" - }, - "doc": "Scaling values at the whole recipe level\n", - "required": "req_out" - }, - { - "key": 31, - "name": "bcObjectComputed", - "typeId": "bool", - "doc": "Indicator of calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 32, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.bcObjectItem" - } - }, - "doc": "List of elements and their amounts for this recipe [ {\"Al\": 0.35}, {\"Ca\": 0.9} ...\n", - "required": "req_out", - "default": [ - { - "el": "O", - "am": 0, - "ma": 0 - } - ] - }, - { - "key": 33, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of this rbcObject \"Mass\" in kg\/mol (calculated using the elements list)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 35, - "name": "eqStateComputed", - "typeId": "bool", - "doc": "Indicator of equilibrium calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 41, - "name": "initialSpeciation", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "for example \"Al+3\":1e-6, \"Al(OH)+2\": 4e-9, \"Al(OH)2+\": 3e-8, ...\n", - "required": "req_out" - }, - { - "key": 43, - "name": "sKinUpper", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for species (name,value) - upper (from above)\n", - "required": "req_out" - }, - { - "key": 44, - "name": "sKinLower", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for species - lower (from above)\n", - "required": "req_out" - }, - { - "key": 45, - "name": "pKinUpper", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for phases - upper (from above)\n", - "required": "req_out" - }, - { - "key": 46, - "name": "pKinLower", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for phases - lower (from above)\n", - "required": "req_out" - }, - { - "key": 49, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp of the last modification\n", - "required": "req_out" - }, - { - "key": 50, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "ChemEqSysRecipes", - "doc": "Definition of an array of chemical system recipes\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "recipes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ChemEqSysRecipe" - } - }, - "doc": "List of CemGEMS chemical system recipes\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/composition.schema.json b/python/tests/Resources/data/schemas/composition.schema.json deleted file mode 100644 index 7296de47..00000000 --- a/python/tests/Resources/data/schemas/composition.schema.json +++ /dev/null @@ -1,339 +0,0 @@ -{ - "name": "composition", - "doc": "Apache Thrift IDL definition for the composition service interface\n", - "namespaces": { - "*": "composition" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - ], - "typedefs": [ - { - "name": "Compositions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Composition" - } - }, - "doc": "Definition of compositions (composition array) type\n" - } - ], - "structs": [ - { - "name": "Composition", - "doc": "Description of composition (chemical species, chemical component)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this composition e.g. \"pw-bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "name", - "typeId": "string", - "doc": "Name of the composition (e.g. \"bentonite porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of elements and their masses as basis of this composition\n", - "required": "req_out" - }, - { - "key": 5, - "name": "pco", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Composition in moles of elements (after calculation or from cformula if entered) as [ {\"Al\": 0.35}, {\"Ca\": 0.9} ... ]\n", - "required": "req_out" - }, - { - "key": 6, - "name": "cmMass", - "typeId": "double", - "doc": "Mass per 1 mole of this pco \"mM\" in kg\/mol (calculated using the elements list)\n", - "required": "req_out" - }, - { - "key": 7, - "name": "cformula", - "typeId": "string", - "doc": "Optionally: contents of pco generated as a single formula string\n", - "required": "req_out" - }, - { - "key": 11, - "name": "Moles", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "doc": "Input scaling values for various concentration scales, unit of measurement\n", - "required": "optional", - "default": { - "0": 0 - } - }, - { - "key": 12, - "name": "Ptotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "100000": 2 - } - }, - { - "key": 13, - "name": "Mwater", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "1": 5 - } - }, - { - "key": 14, - "name": "Vaqtotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "0.001": 9 - } - }, - { - "key": 15, - "name": "Mass", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "1": 5 - } - }, - { - "key": 16, - "name": "SurfMoles", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "0.001": 0 - } - }, - { - "key": 17, - "name": "SurfMolal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "0.001": 3 - } - }, - { - "key": 18, - "name": "SurfArea", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "1": 8 - } - }, - { - "key": 21, - "name": "qformulae", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.CompositionFormulaAmountArray" - }, - "doc": "Optionally: Input quantities of user-defined formulae to add, can also be formulae of substances\n", - "required": "optional" - }, - { - "key": 22, - "name": "qelements", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optionally: Input amounts of elements to add, values in the same order as in the elements list\n", - "required": "optional", - "default": { - "name": "qe" - } - }, - { - "key": 24, - "name": "comment", - "typeId": "string", - "doc": "Comment e.g. who entered\/modified, ...\n", - "required": "optional", - "default": "comment (element)" - }, - { - "key": 25, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 26, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "composdata", - "doc": "Work structure keeping the data to check\/calculate composition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelems", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 2, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 4, - "name": "Ncel", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 5, - "name": "elams", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 7, - "name": "Nfus", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 8, - "name": "fuams", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 10, - "name": "compos", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 11, - "name": "computed", - "typeId": "bool", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/compound.schema.json b/python/tests/Resources/data/schemas/compound.schema.json deleted file mode 100644 index 9f85ea63..00000000 --- a/python/tests/Resources/data/schemas/compound.schema.json +++ /dev/null @@ -1,178 +0,0 @@ -{ - "name": "compound", - "doc": "Apache Thrift IDL definition of a formula compound for the recipe service interface\n", - "namespaces": { - "*": "compound" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "bcObjectItem", - "doc": "Element of bcObject (bulk composition object)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "el", - "typeId": "string", - "doc": "Symbol of (chemical) element\n", - "required": "req_out" - }, - { - "key": 2, - "name": "am", - "typeId": "double", - "doc": "Amount (moles)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "ma", - "typeId": "double", - "doc": "Mass (kg)\n", - "required": "req_out" - } - ] - }, - { - "name": "Compound", - "doc": "Description of a composition constituent\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this compound e.g. \"SiO2\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Full name of the compound (e.g. \"silicon dioxide compound\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Formula of 1 mole of this compound e.g. Fe | Fe2O3 | Fe+2\n", - "required": "required" - }, - { - "key": 5, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 7, - "name": "bcObjectComputed", - "typeId": "bool", - "doc": "Indicator of formula parsing and calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "bcObjectItem" - } - }, - "doc": "List of elements and their amounts as a basis of 1 mole of this compound composition\n", - "required": "req_out", - "default": [ - { - "el": "H", - "am": 1, - "ma": 1 - } - ] - }, - { - "key": 9, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of 1 mole this bcObject \"Mass\" in kg\/mol (calculated from the formula)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 10, - "name": "substance", - "typeId": "string", - "doc": "Optional _id of substance where the formula was taken\n", - "required": "optional" - }, - { - "key": 11, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - }, - { - "key": 12, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Compounds", - "doc": "Definition of an array of compounds\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "compounds", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Compound" - } - }, - "doc": "List of chemical composition constituents\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/constituent.schema.json b/python/tests/Resources/data/schemas/constituent.schema.json deleted file mode 100644 index 0b0aa8fa..00000000 --- a/python/tests/Resources/data/schemas/constituent.schema.json +++ /dev/null @@ -1,219 +0,0 @@ -{ - "name": "constituent", - "doc": "Apache Thrift IDL definition of a constituent for the recipe service interface\n", - "namespaces": { - "*": "constituent" - }, - "includes": [ -"prop", -"element", -"substance", -"compound" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Constituent", - "doc": "Description of a composition constituent\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this constituent e.g. \"pw-bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Full name of the constituent (e.g. \"bentonite porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Optional shortcut formula of 1 mole of this constituent e.g. Fe | Fe2O3 | Fe+2\n", - "required": "req_out" - }, - { - "key": 5, - "name": "density", - "typeId": "double", - "doc": "Volume or density\n", - "required": "req_out", - "default": 0 - }, - { - "key": 6, - "name": "unit_d", - "typeId": "string", - "doc": "Units of density\n", - "required": "req_out", - "default": "kg\/m^3" - }, - { - "key": 7, - "name": "ss_area", - "typeId": "double", - "doc": "Specific surface area\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "unit_a", - "typeId": "string", - "doc": "Units for area\n", - "required": "req_out", - "default": "m^2\/kg" - }, - { - "key": 9, - "name": "enthalpy", - "typeId": "double", - "doc": "Enthalpy content\n", - "required": "req_out" - }, - { - "key": 10, - "name": "unit_h", - "typeId": "string", - "doc": "Units of measurement for enthalpy\n", - "required": "req_out", - "default": "kJ\/kg" - }, - { - "key": 11, - "name": "heat_capacity", - "typeId": "double", - "doc": "Heat capacity of this consituent in J\/K\/kg\n", - "required": "req_out" - }, - { - "key": 12, - "name": "unit_cp", - "typeId": "string", - "required": "req_out", - "default": "J\/K\/kg" - }, - { - "key": 13, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 15, - "name": "compounds", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.Compound" - } - }, - "doc": "can be extended using \"AddTo\" edges from compounds or substances\n", - "required": "req_out" - }, - { - "key": 17, - "name": "bcComputed", - "typeId": "bool", - "doc": "Indicator of calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 18, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.bcObjectItem" - } - }, - "doc": "List of elements and their masses as a basis of this constituent composition\n", - "required": "req_out", - "default": [ - { - "el": "O", - "am": 0, - "ma": 0 - } - ] - }, - { - "key": 19, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of this cbcObject \"Mass\" in kg\/mol (calculated using the elements list)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 21, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - }, - { - "key": 22, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Constituents", - "doc": "Definition of an array of constituents\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "constituents", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Constituent" - } - }, - "doc": "List of chemical composition constituents\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/datasource.schema.json b/python/tests/Resources/data/schemas/datasource.schema.json deleted file mode 100644 index ade3e42a..00000000 --- a/python/tests/Resources/data/schemas/datasource.schema.json +++ /dev/null @@ -1,395 +0,0 @@ -{ - "name": "datasource", - "doc": "Apache Thrift IDL definition for the datasource service interface\n", - "namespaces": { - "*": "datasource" - }, - "includes": [ - ], - "enums": [ - { - "name": "BibType", - "doc": "Type of publication\/datasource according to bibtex documentation\n", - "members": [ - { - "name": "ARTICLE", - "value": 0, - "doc": "An article from a journal or magazine\n" - }, - { - "name": "BOOK", - "value": 1, - "doc": "A book with an explicit publisher\n" - }, - { - "name": "BOOKLET", - "value": 2, - "doc": "A work that is printed and bound, but without a named publisher or sponsoring institution\n" - }, - { - "name": "CONFERENCE", - "value": 3, - "doc": "The same as INPROCEEDINGS, included for Scribe compatibility\n" - }, - { - "name": "INBOOK", - "value": 4, - "doc": "A part of a book, which may be a chapter (or section or whatever) and\/or a range of pages\n" - }, - { - "name": "INCOLLECTION", - "value": 5, - "doc": "A part of a book having its own title\n" - }, - { - "name": "INPROCEEDINGS", - "value": 6, - "doc": "An article in a conference proceedings\n" - }, - { - "name": "MANUAL", - "value": 7, - "doc": "Technical documentation\n" - }, - { - "name": "MASTERTHESIS", - "value": 8, - "doc": "A Master thesis. Required fields: author, booktitle, school, year\n" - }, - { - "name": "MISC", - "value": 9, - "doc": "Use this type when nothing else fits. Required fields: none\n" - }, - { - "name": "PHDTHESIS", - "value": 10, - "doc": "A PhD thesis. Required fields: author, booktitle, school, year\n" - }, - { - "name": "PROCEEDINGS", - "value": 11, - "doc": "The proceedings of a conference. Required fields: title, year\n" - }, - { - "name": "TECHREPORT", - "value": 12, - "doc": "A report published by a school or other institution, usually numbered within a series\n" - }, - { - "name": "UNPUBLISHED", - "value": 13, - "doc": "A document having an author and booktitle, but not formally published\n" - }, - { - "name": "RESEARCHNOTE", - "value": 14, - "doc": "Preliminary research note. Required fields: none\n" - }, - { - "name": "PREPRINT", - "value": 15, - "doc": "Preliminary publication. Required fields: none\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "DataSource", - "doc": "Description of data source following the OKFN bibjson schema, with bibtex schema extensions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "shortname", - "typeId": "string", - "doc": "Short name that is unique within all datasource records, e.g. 2012a_ALA_BOR\n", - "required": "required" - }, - { - "key": 2, - "name": "year", - "typeId": "string", - "doc": "Year of publication\n", - "required": "required" - }, - { - "key": 3, - "name": "author", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of author name strings\n", - "required": "req_out", - "default": [ - "Author1, B.C." - ] - }, - { - "key": 5, - "name": "bibliographic_type", - "class": "BibType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Bibliographic type, as found in bibtex: validate with class BibType\n", - "required": "req_out", - "default": { - "0": "ARTICLE" - } - }, - { - "key": 6, - "name": "title", - "typeId": "string", - "doc": "Title (of a journal paper)\n", - "required": "req_out", - "default": "title" - }, - { - "key": 7, - "name": "journal", - "typeId": "string", - "doc": "Journal title\n", - "required": "req_out", - "default": "journal" - }, - { - "key": 8, - "name": "volume", - "typeId": "string", - "doc": "Journal or book volume\n", - "required": "req_out", - "default": "volume" - }, - { - "key": 9, - "name": "number", - "typeId": "string", - "doc": "Number of a journal issue\n", - "required": "req_out" - }, - { - "key": 10, - "name": "month", - "typeId": "string", - "doc": "Month of a journal issue\n", - "required": "req_out" - }, - { - "key": 11, - "name": "pages", - "typeId": "string", - "doc": "Pages\n", - "required": "req_out", - "default": "pages" - }, - { - "key": 13, - "name": "booktitle", - "typeId": "string", - "doc": "Book title\n", - "required": "req_out" - }, - { - "key": 14, - "name": "chapter", - "typeId": "string", - "doc": "Chapter number\n", - "required": "optional" - }, - { - "key": 15, - "name": "edition", - "typeId": "string", - "doc": "Book edition\n", - "required": "optional" - }, - { - "key": 16, - "name": "series", - "typeId": "string", - "doc": "Book series\n", - "required": "optional" - }, - { - "key": 17, - "name": "editor", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Book editors\n", - "required": "optional" - }, - { - "key": 18, - "name": "publisher", - "typeId": "string", - "doc": "Book publisher\n", - "required": "optional" - }, - { - "key": 19, - "name": "how_published", - "typeId": "string", - "doc": "Some info on how a strange publication has been published\n", - "required": "optional" - }, - { - "key": 20, - "name": "university", - "typeId": "string", - "doc": "University for thesis\n", - "required": "optional" - }, - { - "key": 21, - "name": "institution", - "typeId": "string", - "doc": "Institution for reports, preprints\n", - "required": "optional" - }, - { - "key": 22, - "name": "organization", - "typeId": "string", - "doc": "Organization\n", - "required": "optional" - }, - { - "key": 23, - "name": "identifiers", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Bibliographic identifiers e.g. :, :, :> ...\n", - "required": "optional" - }, - { - "key": 24, - "name": "links", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Map of link objects relevant to this record\n", - "required": "optional" - }, - { - "key": 25, - "name": "uuid", - "typeId": "string", - "doc": "Universally unique identification key, created with this record\n", - "required": "optional" - }, - { - "key": 26, - "name": "collection", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Collection of books this record belongs to\n", - "required": "optional" - }, - { - "key": 27, - "name": "annotation", - "typeId": "string", - "doc": "Annotation, not in OKFN but in bibtex schema\n", - "required": "optional" - }, - { - "key": 28, - "name": "note", - "typeId": "string", - "doc": "Note, in bibtex schema\n", - "required": "optional" - }, - { - "key": 29, - "name": "address", - "typeId": "string", - "doc": "Address, in bibtex schema\n", - "required": "optional" - }, - { - "key": 30, - "name": "crossref", - "typeId": "string", - "doc": "Crossreference, in bibtex schema\n", - "required": "optional" - }, - { - "key": 31, - "name": "key", - "typeId": "string", - "doc": "Key, in bibtex schema\n", - "required": "optional" - }, - { - "key": 32, - "name": "abstracttext", - "typeId": "string", - "doc": "Abstract in bibtex schema, thrift does not allow the use of abstract\n", - "required": "optional" - }, - { - "key": 33, - "name": "keywords", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of reference keywords\n", - "required": "optional" - } - ] - }, - { - "name": "DataSources", - "doc": "Definition of a list of data sources\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "datasources", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "DataSource" - } - }, - "doc": "List of data sources and bibliographic references\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/docpages.schema.json b/python/tests/Resources/data/schemas/docpages.schema.json deleted file mode 100644 index 4f7b2bf3..00000000 --- a/python/tests/Resources/data/schemas/docpages.schema.json +++ /dev/null @@ -1,102 +0,0 @@ -{ - "name": "docpages", - "doc": "Apache Thrift IDL definition for the query service interface\n", - "namespaces": { - "*": "docpages" - }, - "includes": [ - ], - "enums": [ - { - "name": "DocFileTypes", - "doc": "Types of Help files\n", - "members": [ - { - "name": "Markdown", - "value": 0, - "doc": "Markdown text file\n" - }, - { - "name": "Image", - "value": 1, - "doc": "Image binary file\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "DocPages", - "doc": "description of Help record ( Markdown or image file )\n", - "isException": false, - "isUnion": false, - "to_select": [ "4", "5", "6", "1" ], - "to_key": [ "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this help record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "name of file (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "ext", - "typeId": "string", - "doc": "extension of file (used as key field)\n", - "required": "required" - }, - { - "key": 6, - "name": "type", - "typeId": "i32", - "doc": "type of content (used as key field)\n", - "class": "DocFileTypes", - "required": "required" - }, - { - "key": 7, - "name": "markdown", - "typeId": "string", - "doc": "markdown content\n", - "required": "req_out" - }, - { - "key": 8, - "name": "image", - "typeId": "string", - "doc": "image content\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/element.schema.json b/python/tests/Resources/data/schemas/element.schema.json deleted file mode 100644 index 0f1625ff..00000000 --- a/python/tests/Resources/data/schemas/element.schema.json +++ /dev/null @@ -1,588 +0,0 @@ -{ - "name": "element", - "doc": "Apache Thrift IDL definition for the element service interface\n", - "namespaces": { - "*": "element" - }, - "includes": [ -"prop" - ], - "enums": [ - { - "name": "ElementClass", - "doc": "Classes (types) of elements (independent components)\n", - "members": [ - { - "name": "ELEMENT", - "value": 0, - "doc": "Chemical element\n" - }, - { - "name": "ISOTOPE", - "value": 1, - "doc": "Isotope of chemical element\n" - }, - { - "name": "LIGAND", - "value": 2, - "doc": "Ligand such as Oxa (oxalate)\n" - }, - { - "name": "SURFSITE", - "value": 3, - "doc": "Surface site in adsorption models\n" - }, - { - "name": "CHARGE", - "value": 4, - "doc": "Electrical charge\n" - }, - { - "name": "OTHER_EC", - "value": 5, - "doc": "Other type of independent component\n" - } - ] - }, - { - "name": "DecayType", - "doc": "Types of radioactive decay\n", - "members": [ - { - "name": "STABLE", - "value": 0, - "doc": "Stable isotope (no decay)\n" - }, - { - "name": "ALPHA", - "value": 1, - "doc": "Alpha decay\n" - }, - { - "name": "BETA", - "value": 2, - "doc": "Beta decay\n" - }, - { - "name": "GAMMA", - "value": 3, - "doc": "Gamma decay\n" - }, - { - "name": "POSITRON", - "value": 4, - "doc": "Positron decay\n" - }, - { - "name": "NEUTRON", - "value": 5, - "doc": "Neutron decay\n" - }, - { - "name": "PROTON", - "value": 6, - "doc": "Proton decay\n" - }, - { - "name": "OTHER_DT", - "value": 7, - "doc": "Other type of decay\n" - }, - { - "name": "FISSION", - "value": 8, - "doc": "Fission\n" - }, - { - "name": "TRANSMUTATION", - "value": 9, - "doc": "Transmutation\n" - } - ] - }, - { - "name": "SourceTDB", - "doc": "Codes of source thermodynamic data bases for substances and reactions\n", - "members": [ - { - "name": "CODATA", - "value": 0, - "doc": "CODATA 1989\n" - }, - { - "name": "NIST", - "value": 1, - "doc": "NIST Wagman et al. 1989\n" - }, - { - "name": "SUPCRT", - "value": 2, - "doc": "SUPCRT slop98.dat\n" - }, - { - "name": "HOLLAND_POWELL", - "value": 3, - "doc": "Holland and Powell 2001\n" - }, - { - "name": "BERMAN_BROWN", - "value": 4, - "doc": "Berman and Brown 1998\n" - }, - { - "name": "ROBIE_HEMINGWAY", - "value": 5, - "doc": "Robie and Hemingway 1995\n" - }, - { - "name": "GOTTSCHALK", - "value": 6, - "doc": "Gottschalk 1999\n" - }, - { - "name": "BABUSHKIN", - "value": 7, - "doc": "Babushkin et al. 1986\n" - }, - { - "name": "KUBASCHEWSKI", - "value": 8, - "doc": "Kubaschewski er al. 1993\n" - }, - { - "name": "KONINGS", - "value": 9, - "doc": "Konings et al. 1998\n" - }, - { - "name": "REID_GL", - "value": 10, - "doc": "Reid et al. 1987 (gases and liquids)\n" - }, - { - "name": "NEA", - "value": 11, - "doc": "NEA TDB Project\n" - }, - { - "name": "THEREDA", - "value": 12, - "doc": "THEREDA Project\n" - }, - { - "name": "THERMODDEM", - "value": 13, - "doc": "THERMODDEM Project\n" - }, - { - "name": "SMITH_MARTELL", - "value": 14, - "doc": "Smith and Martell 1978\n" - }, - { - "name": "PSI_NAGRA", - "value": 15, - "doc": "PSI-Nagra TDB 12\/07\n" - }, - { - "name": "MOIETY", - "value": 16, - "doc": "Moiety in multi-site phase models (no TDB source)\n" - }, - { - "name": "HKF_DEW", - "value": 17, - "doc": "Sverjensky et al. 2014\n" - }, - { - "name": "MINES", - "value": 18, - "doc": "Mines16 TDB Gysi, 2016\n" - }, - { - "name": "AQ17", - "value": 19, - "doc": "Aq17 TDB Miron et al., 2017\n" - }, - { - "name": "CEMDATA18", - "value": 20, - "doc": "CEMDATA 18 Lothenbach et al., 2018\n" - }, - { - "name": "SUPCRT07", - "value": 21, - "doc": "SUPCRT 2007 slop07.dat\n" - }, - { - "name": "HERACLES", - "value": 22, - "doc": "Heracles\n" - }, - { - "name": "WORK1", - "value": 1001, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "WORK2", - "value": 1002, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "WORK3", - "value": 1003, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "WORK4", - "value": 1004, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "OTHER", - "value": 1111, - "doc": "Other data sources\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Radioactivity", - "doc": "Radioactivity properties of an isotope\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "decay_type", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Decay type: enum validated with class DecayType\n", - "class": "DecayType", - "required": "req_out" - }, - { - "key": 2, - "name": "half_life_lambda", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Time of decay of half amount in s; 0 if unknown\n", - "required": "req_out" - }, - { - "key": 4, - "name": "daughters", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Symbols of daugther (product) isotopes\n", - "required": "req_out" - }, - { - "key": 5, - "name": "isotope_masses", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Mass of daughter isotopes (at. units)\n", - "required": "req_out" - } - ] - }, - { - "name": "Element", - "doc": "description of element (independent component)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Element symbol max 6 characters, 1st uppercase, other lowercase letters\n", - "required": "required" - }, - { - "key": 2, - "name": "isotope_mass", - "typeId": "i32", - "doc": "Isotope mass or 0 if natural mixture of isotopes\n", - "required": "required" - }, - { - "key": 3, - "name": "name", - "typeId": "string", - "doc": "Element name e.g. Oxygen\n", - "required": "required" - }, - { - "key": 4, - "name": "atomic_mass", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Atomic mass of this element, relative to mass of 1\/12 mol of 12C isotope\n", - "required": "req_out" - }, - { - "key": 5, - "name": "class_", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of element: enum validated with class ElementClass\n", - "class": "ElementClass", - "required": "req_out", - "default": { - "5": "OTHER_EC" - } - }, - { - "key": 6, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) state of this element: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 8, - "name": "isotope_abundance", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Isotope abundance fraction, default 1.0\n", - "required": "req_out" - }, - { - "key": 9, - "name": "entropy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard absolute entropy J\/K\/mol per atom per mole\n", - "required": "req_out" - }, - { - "key": 10, - "name": "volume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard volume cm3 per atom per mole\n", - "required": "req_out" - }, - { - "key": 11, - "name": "heat_capacity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard heat capacity J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 12, - "name": "valences", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Possible valences for this element - at least one value\n", - "required": "optional" - }, - { - "key": 13, - "name": "number", - "typeId": "i16", - "doc": "Number in periodic table; 0 if not a true chemical element\n", - "required": "optional" - }, - { - "key": 14, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "optional" - }, - { - "key": 15, - "name": "formula", - "typeId": "string", - "doc": "Standard state substance formula, in elements only e.g. Fe for iron; H2 for hydrogen\n", - "required": "optional" - }, - { - "key": 16, - "name": "substance", - "typeId": "string", - "doc": "Symbol of pure substance which is standard state for this element (in substances database)\n", - "required": "optional" - }, - { - "key": 17, - "name": "comment", - "typeId": "string", - "doc": "E.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 18, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Short names of datasource database objects\n", - "required": "optional" - }, - { - "key": 19, - "name": "radioactivity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Radioactivity" - }, - "doc": "Radioactivity properties\n", - "required": "optional" - }, - { - "key": 20, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Time stamp when the record was created or modified\n", - "required": "optional" - }, - { - "key": 2001, - "name": "temp_import", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Field for storing temporary values needed during import script\n", - "required": "optional" - } - ] - }, - { - "name": "ElementInfo", - "doc": "Short description of element (independent component)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Element symbol max 6 characters, 1st uppercase, other lowercase letters\n", - "required": "req_out" - }, - { - "key": 2, - "name": "isotope_mass", - "typeId": "i32", - "doc": "Isotope mass or 0 if natural mixture of isotopes\n", - "required": "req_out" - }, - { - "key": 3, - "name": "class_", - "typeId": "i32", - "doc": "Class of element: enum validated with class ElementClass\n", - "class": "ElementClass", - "required": "req_out" - }, - { - "key": 4, - "name": "atomic_mass", - "typeId": "double", - "doc": "Mass (in kg) per mole of this element - to compute molar masses\n", - "required": "req_out" - }, - { - "key": 5, - "name": "atomic_charge", - "typeId": "double", - "doc": "Default valence charge of this element - to compute formula charge\n", - "required": "req_out" - } - ] - }, - { - "name": "Elements", - "doc": "Definition of an array of elements\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Element" - } - }, - "doc": "List of chemical elements\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/impex.schema.json b/python/tests/Resources/data/schemas/impex.schema.json deleted file mode 100644 index b145484e..00000000 --- a/python/tests/Resources/data/schemas/impex.schema.json +++ /dev/null @@ -1,947 +0,0 @@ -{ - "name": "impex", - "doc": "Apache Thrift IDL definition for text import-export interfaces\n", - "namespaces": { - "*": "impex" - }, - "includes": [ - ], - "enums": [ - { - "name": "DirectionType", - "doc": "Classes of direction types\n", - "members": [ - { - "name": "IMPORT", - "value": 0, - "doc": "import\n" - }, - { - "name": "EXPORT", - "value": 1, - "doc": "export\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "FormatValue", - "doc": "Definition of the data value format in imported\/exported file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "Format scanf\/printf (to string first): \"%s\" | \"in\" | \"out\" | \"endl\" | \"txel\" | \"txkw\"; \"in\" | \"out\" | \"endl\" for stream input\n", - "required": "req_out" - }, - { - "key": 2, - "name": "factor", - "typeId": "double", - "doc": "Factor != 0, default 1; Each num.value is multiplied (import) or divided (export) by factor\n", - "required": "optional" - }, - { - "key": 3, - "name": "increment", - "typeId": "double", - "doc": "Increment, default 0; added to each numerical value (import) or subtracted from (export)\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyword", - "doc": "Format to read\/print keywords in key-value pair file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "scanf\/printf format for keyword\n", - "required": "req_out" - }, - { - "key": 2, - "name": "delim_begin", - "typeId": "string", - "doc": "delimiter for keyword begin e.g. \"\\\"\" | \"<\" | \"\"\n", - "required": "optional" - }, - { - "key": 3, - "name": "delim_end", - "typeId": "string", - "doc": "delimiter for keyword end e.g. \"\\\"\" | \">\" | \"\"\n", - "required": "optional" - } - ] - }, - { - "name": "DataType", - "doc": "Type of object from the imported or exported file (for use in keyword lookup list or map)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "datatype", - "typeId": "string", - "doc": "Basis type \"string\" | \"float\" | \"double\" | \"i16\" | \"i32\" | \"bool\" | ...\n", - "required": "req_out" - }, - { - "key": 2, - "name": "organization", - "typeId": "string", - "doc": "Organization: \"\" | \"list\" | \"set\" | \"map\" | \"group\" | \"embedded\" | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "DataObject", - "doc": "Thrift key of data object \"8\" or \"3.8\" or \"2.3.8\" or \"\" to ignore (import); any string not starting from a digit as comment (export)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "field", - "typeId": "string", - "doc": "Either Thrift key or name of the data field in recursive form (s e.g. \"4.3.1\" or name1.name2 )\n", - "required": "req_out" - }, - { - "key": 2, - "name": "ignore", - "typeId": "bool", - "doc": "Set to true if the corresponding value in file has to be ignored (default: false)\n", - "required": "optional" - }, - { - "key": 3, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in block\n", - "required": "optional" - }, - { - "key": 4, - "name": "convert", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default empty or contains pair(s) read_value : saved_value e.g. \"e\": \"4\" (usually for setting enum values)\n", - "required": "optional" - } - ] - }, - { - "name": "Separators", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "v_sep", - "typeId": "string", - "doc": "Value separator (for arrays) \" \" | \",\" | \"\\t\" | \"integer\" (=fixed field width)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "l_sep", - "typeId": "string", - "doc": "Line separator \"\\n\" ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "r_sep", - "typeId": "string", - "doc": "Row separator (table), \"\\n\" ...\n", - "required": "optional" - }, - { - "key": 4, - "name": "c_head", - "typeId": "string", - "doc": "Head comment separator e.g. \"#\" or '%'\n", - "required": "optional" - }, - { - "key": 5, - "name": "c_end", - "typeId": "string", - "doc": "End comment separator e.g. \"\\n\"\n", - "required": "optional" - }, - { - "key": 6, - "name": "eod", - "typeId": "string", - "doc": "string indicating end of data (as list of blocks) in file or \"\" as default ']' (end of file)\n", - "required": "optional" - }, - { - "key": 7, - "name": "encoding", - "typeId": "string", - "doc": "encoding (\"\" for standard system encoding)\n", - "required": "optional" - }, - { - "key": 8, - "name": "str_delim", - "typeId": "string", - "doc": "Delimiter for strings - default \"\\\"\"\n", - "required": "optional" - }, - { - "key": 9, - "name": "bod", - "typeId": "string", - "doc": "string indicating begin of data (as list of blocks) in file or \"\" as default '['\n", - "required": "optional" - } - ] - }, - { - "name": "FormatBlock", - "doc": "Text block format in file corresponding to one database document (record)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "defaults", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default Key, Value pairs to DOM (import) or to output (export)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "pairs", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataType" - } - }, - "doc": "Lookup map of keyword-value pair format\n", - "required": "req_out" - }, - { - "key": 3, - "name": "matches", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataObject" - } - }, - "doc": ">=1 keywd, DataObject pairs connecting the block of data in file with DOM.\n", - "required": "required" - }, - { - "key": 4, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in full DOM\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTextFile", - "doc": "Definition of text data file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format definition for one or more blocks for data records - default 1 block\n", - "required": "required" - }, - { - "key": 2, - "name": "lines", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Will be format lines list\n", - "required": "required" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "separs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 6, - "name": "file_name", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data block in file >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nlines", - "typeId": "i32", - "doc": "number of text lines in file (>=1), 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nchars", - "typeId": "i32", - "doc": "total number of characters in file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatKeyValue", - "doc": "Definition of key-value import\/export format\nWe use Regular Expression in case of import and Print Format in case of export.\nUse names \"head0\", ..., \"headN\", \"end0\", ..., \"endN\" to import\/export data from\/to head and end part\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "head_regexp", - "typeId": "string", - "doc": "Head of Block: \"\\\\s*([^\\\\s]+)\\\\s*;\\\\s*(([\\\\w\\\\t \\\\+\\\\-\\\\(\\\\):\\\\.]+)\\\\s*=\\\\s*([^;]+))\" (import)\nor \"\\n%head0\\n\\t%head1\\n\" (export)\n", - "required": "required" - }, - { - "key": 2, - "name": "end_regexp", - "typeId": "string", - "doc": "End of Block: \"([^\\n]+)\" (import) or \"%end0\\n\" (export)\n", - "required": "required" - }, - { - "key": 3, - "name": "key_regexp", - "typeId": "string", - "doc": "Keyword: \"\\\\s*;\\\\s*\\\\-{0,1}([a-zA-Z]\\\\w*)\\\\s*\" (import) or \"\\t-%key\\t\" (export)\n", - "required": "required" - }, - { - "key": 4, - "name": "value_regexp", - "typeId": "string", - "doc": "Data Value(s): \"\\\\s*([^#\\\\n;]*)\" (import) or \"%value\" (export)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "value_next", - "typeId": "string", - "doc": "Key-Value pair end delimiter (used if empty value_regexp or export mode )\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 6, - "name": "value_token_regexp", - "typeId": "string", - "doc": "Regular Expression to iterate over matches (used to convert value to string list or if export mode )\n", - "required": "optional", - "default": " " - }, - { - "key": 7, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 8, - "name": "Ndata", - "typeId": "i32", - "doc": "number of data items per block (0 if not set)\n", - "required": "optional" - }, - { - "key": 9, - "name": "strvalue_exp", - "typeId": "string", - "doc": "Data String Value(s): only for export \"\\'%value\\'\"\n", - "required": "req_out" - }, - { - "key": 10, - "name": "key_order", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Keyword order list: only for export\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyValueFile", - "doc": "Definition of text file with key-value pair data\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValue" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatTable", - "doc": "Definition of of the table input format\nif defined colsizes, split by sizes\nif defined value_regexp, split used regexpr\notherwise split by columns delimiter\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nhcols", - "typeId": "i32", - "doc": "Number of header columns\n", - "required": "req_out" - }, - { - "key": 2, - "name": "Nhrows", - "typeId": "i32", - "doc": "Number of header rows (start porting from row )\n", - "required": "req_out" - }, - { - "key": 3, - "name": "headers", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Names of header columns\n", - "required": "req_out" - }, - { - "key": 4, - "name": "rowend", - "typeId": "string", - "doc": "Row delimiter\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 5, - "name": "colends", - "typeId": "string", - "doc": "Columns delimiters\n", - "required": "req_out", - "default": "\t " - }, - { - "key": 6, - "name": "usequotes", - "typeId": "bool", - "doc": "Quoted field as text\n", - "required": "req_out", - "default": 1 - }, - { - "key": 7, - "name": "usemore", - "typeId": "bool", - "doc": "Can be more than one delimiter between columns\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 9, - "name": "colsizes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Fixed size of columns for importing ( apply to all if one item )\n", - "required": "optional" - }, - { - "key": 10, - "name": "value_regexp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Regular Expression for column value(s) ( apply to all if one item )\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTableFile", - "doc": "Definition of table text file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTable" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatStructDataFile", - "doc": "Definition of foreign structured data JSON\/YAML\/XML text file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign file \"JSON\" | \"YAML\" | \"XML\" | ...\n", - "required": "required", - "default": "JSON" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "comment", - "typeId": "string", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "optional" - }, - { - "key": 5, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 6, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatImportExportFile", - "doc": "Generalized import-export data file format\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "ff_text", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTextFile" - }, - "doc": "Definition of text data file format\n", - "required": "optional" - }, - { - "key": 2, - "name": "ff_table", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTableFile" - }, - "doc": "Definition of data table file format\n", - "required": "optional" - }, - { - "key": 3, - "name": "ff_keyvalue", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValueFile" - }, - "doc": "Definition of file format with key-value pair data\n", - "required": "optional" - }, - { - "key": 4, - "name": "ff_stdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatStructDataFile" - }, - "doc": "Definition of foreign structured data JSON\/YAML\/XML file format\n", - "required": "optional" - } - ] - }, - { - "name": "ImpexFormat", - "doc": "description of import\/export format record\n", - "isException": false, - "to_select": [ "4", "5", "6", "7" ], - "to_key": [ "4" ], - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Handle (id) of this record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "short description\/keywd (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "impexschema", - "typeId": "string", - "doc": "impex schema\n", - "required": "required" - }, - { - "key": 6, - "name": "schema", - "typeId": "string", - "doc": "record schema\n", - "required": "req_out" - }, - { - "key": 7, - "name": "comment", - "typeId": "string", - "doc": "description of record\n", - "required": "req_out" - }, - { - "key": 8, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - }, - { - "key": 9, - "name": "impex", - "typeId": "string", - "doc": "format structure\n", - "required": "required" - }, - { - "key": 10, - "name": "format", - "typeId": "string", - "doc": "Id\/description of foreign file format\n", - "required": "optional" - }, - { - "key": 11, - "name": "extension", - "typeId": "string", - "doc": "file extension\n", - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/ingredient.schema.json b/python/tests/Resources/data/schemas/ingredient.schema.json deleted file mode 100644 index 5bfd2e19..00000000 --- a/python/tests/Resources/data/schemas/ingredient.schema.json +++ /dev/null @@ -1,238 +0,0 @@ -{ - "name": "ingredient", - "doc": "Apache Thrift IDL definition for the ingredient service interface\n", - "namespaces": { - "*": "ingredient" - }, - "includes": [ -"prop", -"element", -"substance", -"compound", -"constituent" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Ingredient", - "doc": "Description of ingredient = aggregated compositions (e.g. rocks from real minerals)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Ingredient symbol e.g. \"Solid\" or \"Aqueous\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Name comment of the ingredient (e.g. \"Portland cement clinker powder\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Optional shortcut formula of 1 mole of this constituent e.g. Fe | Fe2O3 | Fe+2\n", - "required": "req_out" - }, - { - "key": 4, - "name": "aggr_state", - "typeId": "i32", - "doc": "Assumed aggregate state of ingredient (class prop.AggregateState)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "density", - "typeId": "double", - "doc": "Volume or density\n", - "required": "req_out", - "default": 0 - }, - { - "key": 6, - "name": "unit_d", - "typeId": "string", - "doc": "Units of density\n", - "required": "req_out", - "default": "kg\/m^3" - }, - { - "key": 7, - "name": "ss_area", - "typeId": "double", - "doc": "Specific surface area\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "unit_a", - "typeId": "string", - "doc": "Units for area\n", - "required": "req_out", - "default": "m^2\/kg" - }, - { - "key": 9, - "name": "enthalpy", - "typeId": "double", - "doc": "Enthalpy content\n", - "required": "req_out" - }, - { - "key": 10, - "name": "unit_h", - "typeId": "string", - "doc": "Units of measurement for enthalpy\n", - "required": "req_out", - "default": "kJ\/kg" - }, - { - "key": 11, - "name": "heat_capacity", - "typeId": "double", - "doc": "Heat capacity of this consituent in J\/K\/kg\n", - "required": "req_out" - }, - { - "key": 12, - "name": "unit_cp", - "typeId": "string", - "required": "req_out", - "default": "J\/K\/kg" - }, - { - "key": 13, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 15, - "name": "constituents", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "constituent.Constituent" - } - }, - "doc": "List of constituents (solid, gaseous, aqueous)\n", - "required": "req_out" - }, - { - "key": 16, - "name": "scalval", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.ScalingValues" - }, - "doc": "Scaling values at the whole ingredient level\n", - "required": "req_out" - }, - { - "key": 17, - "name": "bcObjectComputed", - "typeId": "bool", - "doc": "Indicator of calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 18, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.bcObjectItem" - } - }, - "doc": "List of elements and their masses for this ingredient\n", - "required": "req_out", - "default": [ - { - "el": "O", - "am": 0, - "ma": 0 - } - ] - }, - { - "key": 19, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of this ibcObject in kg\/mol (calculated using the elements list)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 21, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - }, - { - "key": 22, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Ingredients", - "doc": "Definition of an array of ingredients\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "ingredients", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Ingredient" - } - }, - "doc": "List of chemical composition ingredients\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/interaction.schema.json b/python/tests/Resources/data/schemas/interaction.schema.json deleted file mode 100644 index 403f464b..00000000 --- a/python/tests/Resources/data/schemas/interaction.schema.json +++ /dev/null @@ -1,589 +0,0 @@ -{ - "name": "interaction", - "doc": "Apache Thrift IDL definition for the interaction service interface\n", - "namespaces": { - "*": "interaction" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - { - "name": "MixModel", - "doc": "Selection of models of mixing and non-ideal interactions\n", - "members": [ - { - "name": "M_PURE", - "value": 0, - "doc": "No mixing - this is a pure condensed phase\n" - }, - { - "name": "M_IDEAL", - "value": 1, - "doc": "Ideal mixing (also in sublattice solutions or in ion exchange)\n" - }, - { - "name": "M_REGULAR", - "value": 2, - "doc": "Regular (multicomponent) mixing\n" - }, - { - "name": "M_MARGULES2", - "value": 3, - "doc": "Margules (binary) subregular\n" - }, - { - "name": "M_MARGULES3", - "value": 4, - "doc": "Margules (ternary) subregular\n" - }, - { - "name": "M_REDKIST2", - "value": 5, - "doc": "Redlich-Kister (binary) model\n" - }, - { - "name": "M_GUGGENHEIM", - "value": 6, - "doc": "Guggenheim (0 to 3rd order) also Redlich-Kister\n" - }, - { - "name": "M_VANLAAR", - "value": 7, - "doc": "Van Laar mix model (melt, solid solution)\n" - }, - { - "name": "M_BERMAN", - "value": 8, - "doc": "Sublattice mixing after Berman\n" - }, - { - "name": "M_CEF", - "value": 9, - "doc": "Sublattice mixing after Hillert (Compound Energy Formalism)\n" - }, - { - "name": "M_WILSON", - "value": 10, - "doc": "Wilson model of mixing in liquids\n" - }, - { - "name": "M_VANDERVAALS", - "value": 11, - "doc": "Van der Vaals model of mixing\n" - }, - { - "name": "M_UNIQUAC", - "value": 12, - "doc": "UNIQUAC non-electrolyte mixing in liquids\n" - }, - { - "name": "M_NRTL", - "value": 13, - "doc": "NRTL non-electrolyte mixing in liquids\n" - }, - { - "name": "M_DONNAN", - "value": 14, - "doc": "Donnan volume polyelectrolyte model\n" - }, - { - "name": "M_NEM", - "value": 15, - "doc": "NEM - non-electrostatic SCM (competitive Langmuir)\n" - }, - { - "name": "M_CCM", - "value": 16, - "doc": "CCM - constant-capacitance SCM\n" - }, - { - "name": "M_DLM", - "value": 17, - "doc": "DLM - Diffuse double layer SCM\n" - }, - { - "name": "M_BSM", - "value": 18, - "doc": "BSM - Basic Stern model SCM\n" - }, - { - "name": "M_TLM", - "value": 19, - "doc": "TLM - Triple layer model SCM\n" - }, - { - "name": "M_CD3LM", - "value": 20, - "doc": "CD3LM - CD-MUSIC 3-layer SCM\n" - }, - { - "name": "M_BET", - "value": 21, - "doc": "BET - Brunauer-Emmet-Teller adsorption isotherm model\n" - }, - { - "name": "M_CGFLUID", - "value": 22, - "doc": "Churakov-Gottschalk\n" - }, - { - "name": "M_PRFLUID", - "value": 23, - "doc": "Peng-Robinson-Stryjek-Vera\n" - }, - { - "name": "M_PCSFLUID", - "value": 24, - "doc": "PCSAFT\n" - }, - { - "name": "M_STPFLUID", - "value": 25, - "doc": "Sterner-Pitzer\n" - }, - { - "name": "M_PR78FLUID", - "value": 26, - "doc": "Peng-Robinson 1978\n" - }, - { - "name": "M_CORKFLUID", - "value": 27, - "doc": "Compensated Redlich-Kwong\n" - }, - { - "name": "M_REFLUID", - "value": 28, - "doc": "Reference EOS fluid model (TBD)\n" - }, - { - "name": "M_SRFLUID", - "value": 29, - "doc": "Soave-Redlich-Kwong\n" - }, - { - "name": "M_AQSIT", - "value": 30, - "doc": "Aqueous electrolyte - SIT model\n" - }, - { - "name": "M_AQPITZER", - "value": 31, - "doc": "Aqueous electrolyte - Pitzer model\n" - }, - { - "name": "M_AQPITZERHMW", - "value": 32, - "doc": "Aqueous electrolyte - Pitzer HMW model\n" - }, - { - "name": "M_AQMSE", - "value": 33, - "doc": "Mixed-solvent electrolyte model (TBD)\n" - }, - { - "name": "M_AQEXUQ", - "value": 34, - "doc": "Extended UNIQUAC (Thomsen)\n" - }, - { - "name": "M_AQREXUQ", - "value": 35, - "doc": "Revised extended UNIQUAC (Hingerl et al.)\n" - }, - { - "name": "M_AQDAVIES", - "value": 36, - "doc": "Davies (0.3) model, truncated after I = 0.4 m\n" - }, - { - "name": "M_AQDH1", - "value": 37, - "doc": "Debye-Hueckel limiting law\n" - }, - { - "name": "M_AQDH2", - "value": 38, - "doc": "Debye-Hueckel 2-term\n" - }, - { - "name": "M_AQDH3", - "value": 39, - "doc": "Debye-Hueckel 3-term\n" - }, - { - "name": "M_AQDHH", - "value": 40, - "doc": "Debye-Hueckel 3-term (HKF)\n" - }, - { - "name": "M_AQDHS", - "value": 41, - "doc": "Debye-Hueckel 3-term (Shvarov)\n" - }, - { - "name": "M_OTHER", - "value": 101, - "doc": "Other type of specific-interaction model of mixing\n" - } - ] - }, - { - "name": "InteractionType", - "doc": "Interaction (parameter) type for some specific interaction models\n", - "members": [ - { - "name": "TYPICAL", - "value": 0, - "doc": "Typical format of interaction parameter for the respective model\n" - }, - { - "name": "PITZ_BETA", - "value": 1, - "doc": "Pitzer type beta parameter more will be added here\n" - }, - { - "name": "PITZ_THETA", - "value": 2, - "doc": " " - }, - { - "name": "PITZ_LAMBDA", - "value": 3, - "doc": " " - }, - { - "name": "PITZ_PSI", - "value": 4, - "doc": " " - }, - { - "name": "SIT", - "value": 5, - "doc": " " - } - ] - }, - { - "name": "ipMethod", - "doc": "Code of method of pressure, temperature, and ionic strength correction of the interaction parameters\n", - "members": [ - { - "name": "IP_CONSTANT", - "value": 100, - "doc": "Constant on P\n" - }, - { - "name": "IP_LINEAR", - "value": 101, - "doc": "Linear on P\n" - }, - { - "name": "IP_CUBIC", - "value": 102, - "doc": "Cubic on P\n" - }, - { - "name": "IP_OTHER", - "value": 199, - "doc": "Other on P\n" - }, - { - "name": "IT_CONSTANT", - "value": 200, - "doc": "Constant on T\n" - }, - { - "name": "IT_LINEAR", - "value": 201, - "doc": "Linear on T\n" - }, - { - "name": "IT_CUBIC", - "value": 202, - "doc": "Cubic on T\n" - }, - { - "name": "IT_POLYNOM", - "value": 204, - "doc": "Polynomial with ln on P\n" - }, - { - "name": "IT_PITZER", - "value": 205, - "doc": "f(T)=A+B*(1/T-1/298.15)+C*ln(T/298.15)+D*(T-298.15)+E*(T^2-298.15^2)\n" - }, - { - "name": "IT_OTHER", - "value": 299, - "doc": "Other on T\n" - }, - { - "name": "IS_CONSTANT", - "value": 300, - "doc": "Constant on IS\n" - }, - { - "name": "IS_LINEAR", - "value": 301, - "doc": "Linear on IS\n" - }, - { - "name": "IS_OTHER", - "value": 399, - "doc": "Other on IS\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "InteractionMethodData", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "method", - "class": "ipMethod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 2, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out" - }, - { - "key": 3, - "name": "intparcoeff", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Interaction parameter coefficients - interpreted by model and method codes below\n", - "required": "req_out" - }, - { - "key": 4, - "name": "comment", - "typeId": "string", - "doc": "Comment: e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 5, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Interaction", - "doc": "Description of interaction between substances or moieties\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this interaction\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the interaction (for superimposed IC or LMA reaction sets)\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Name of the interaction (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "mixmod", - "class": "MixModel", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of model of mixing - validate with class MixModel\n", - "required": "req_out", - "default": { - "1": "M_IDEAL" - } - }, - { - "key": 6, - "name": "intpart", - "class": "InteractionType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of interaction parameter type - validate with class InteractionType\n", - "required": "req_out", - "default": { - "0": "TYPICAL" - } - }, - { - "key": 7, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 8, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar !0^5 Pa, sometimes 1.013 bar = 1 atm\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 11, - "name": "intpar", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Interaction parameter coefficients - interpreted by model and method codes below\n", - "required": "req_out" - }, - { - "key": 14, - "name": "TPIMethods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "InteractionMethodData" - } - }, - "doc": "List of Methods temperature T, pressure P, and ionic strength I correction of the interaction parameters\n", - "required": "req_out" - }, - { - "key": 22, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out" - }, - { - "key": 18, - "name": "comment", - "typeId": "string", - "doc": "Comment: e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 19, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 20, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "Interactions", - "doc": "Definition of an array of interactions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "interactions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Interaction" - } - }, - "doc": "List of interactions in activity models\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/kineticmodel.schema.json b/python/tests/Resources/data/schemas/kineticmodel.schema.json deleted file mode 100644 index a7f16974..00000000 --- a/python/tests/Resources/data/schemas/kineticmodel.schema.json +++ /dev/null @@ -1,446 +0,0 @@ -{ - "name": "kineticmodel", - "doc": "Apache Thrift IDL definition for the phase service interface\n", - "namespaces": { - "*": "kineticmodel" - }, - "includes": [ -"prop", -"element", -"substance", -"kineticrate" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "KineticModel", - "doc": "Description of (thermodynamic) phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB - do we need it or thermodataset is enough?\n", - "required": "required" - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also phaseinvolves link)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name comment of the phase (e.g. \"aqueous electrolyte Davies model\")\n", - "required": "req_out" - }, - { - "key": 5, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Aggregate state of this phase: enum validated with class AggregateState\n", - "required": "req_out" - }, - { - "key": 7, - "name": "kinratemod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Kinetic rate model - validate using class RateModel in kineticrate\n", - "required": "req_out", - "default": { - "0": "KIN_INSTANT" - } - }, - { - "key": 8, - "name": "associatedProperties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "list of possile asociated indirect properties which are calculated using an expression\n", - "required": "req_out" - }, - { - "key": 9, - "name": "associatedPropertiesExpressions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "expression, lua script for calculating property values (e.g. molar ratio of element in phase, mChainL, Rd); same order as in associatedProperties\n", - "required": "req_out" - }, - { - "key": 10, - "name": "SpecSurfaceArea", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Specific surface area of (carrier) phase\n", - "required": "req_out" - }, - { - "key": 11, - "name": "SpecInterfaceEnergy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "SigmaA surface energy of solid-aqueous interface and other interfaces\n", - "required": "req_out" - }, - { - "key": 13, - "name": "SpecPoreVolume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: Specific pore volume of (carrier) phase, m3\/g (default: 0)\n", - "required": "req_out" - }, - { - "key": 14, - "name": "SurfaceAreaFraction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: fraction of surface area of the sorbent (ref. in lPh) occupied by this surface tile (def. 1)\n", - "required": "req_out" - }, - { - "key": 15, - "name": "PoreVolumeFraction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: fraction of phase pore volume occupied by this Donnan electrolyte (default 1)\n", - "required": "req_out" - }, - { - "key": 17, - "name": "PermSurfChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent surface charge density (eq\/m2), default: 0\n", - "required": "req_out" - }, - { - "key": 18, - "name": "PermVolumeChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent Donnan volume charge density (eq\/m3), default: 0\n", - "required": "req_out" - }, - { - "key": 19, - "name": "IonExchangeCapacity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: ion exchange capacity (eg\/g), default: 0\n", - "required": "req_out" - }, - { - "key": 21, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "Set of elements (IComps) represented in all components in kinmod\n", - "required": "req_out" - }, - { - "key": 23, - "name": "components", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "doc": "Set of substances (components, end members) in kinmod\n", - "required": "req_out" - }, - { - "key": 25, - "name": "kineticrates", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "kineticrate.KineticRate" - } - }, - "doc": "Full Set of kinetic rate laws covered by this kinetic model\n", - "required": "req_out" - }, - { - "key": 27, - "name": "KinRateComponentProps", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "optional array: properties of phase components used in the model of mixing\n", - "required": "req_out" - }, - { - "key": 31, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 32, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 33, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 34, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - } - ] - }, - { - "name": "kmpcdata", - "doc": "Data extracted from a substance connected to the phase via components edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "units", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "formula", - "typeId": "string", - "required": "optional" - }, - { - "key": 6, - "name": "subsx", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "kmpsmdata", - "doc": "Data extracted from a substance\/moiety connected to the phase via sitemoieties edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "siteid", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "moix", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "kmkrdata", - "doc": "Data extracted from a kineticrate connected to kinmodel via kinmodips edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "krtype", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "interid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "order", - "typeId": "i32", - "required": "optional" - }, - { - "key": 6, - "name": "Nkrc", - "typeId": "i32", - "required": "optional" - }, - { - "key": 8, - "name": "krindx", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "required": "optional" - }, - { - "key": 9, - "name": "krpc", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/kineticrate.schema.json b/python/tests/Resources/data/schemas/kineticrate.schema.json deleted file mode 100644 index af828d44..00000000 --- a/python/tests/Resources/data/schemas/kineticrate.schema.json +++ /dev/null @@ -1,491 +0,0 @@ -{ - "name": "kineticrate", - "doc": "Apache Thrift IDL definition for the kineticrate service interface\n", - "namespaces": { - "*": "kineticrate" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - { - "name": "KineticModel", - "doc": "Selection of kinetic models\n", - "members": [ - { - "name": "KIN_INSTANT", - "value": 0, - "doc": "No kinetics - instant reactions, equilibrium\n" - }, - { - "name": "KIN_TST", - "value": 1, - "doc": "Generic TST dissolution\/precipitation model following (Shott ea 2012)\n" - }, - { - "name": "KIN_PARALLEL", - "value": 2, - "doc": "Parallel dissolution (precipitation) reactions after Palandri 2004\n" - }, - { - "name": "KIN_STEPS", - "value": 3, - "doc": "Kinetics of growth (dissolution) derived from step propagation\n" - }, - { - "name": "KIN_RDIST", - "value": 4, - "doc": "Rate distribution dissolution kinetics (Fischer, Luettge)\n" - }, - { - "name": "KIN_CNT", - "value": 5, - "doc": "Classical nucleation theory model: nucleation kinetics\n" - }, - { - "name": "KIN_CNTS", - "value": 6, - "doc": "Simplified CNT kinetics (Hellevang)\n" - }, - { - "name": "KIN_OTHER", - "value": 101, - "doc": "Other kinetic models\n" - } - ] - }, - { - "name": "KineticType", - "doc": "Kinetic type (for reactions)\n", - "members": [ - { - "name": "KT_NOT_KNOWN", - "value": 0, - "doc": "Not known whether hetero- or homoheneous\n" - }, - { - "name": "KT_HETE_MIN_AQ", - "value": 1, - "doc": "Heterogeneous reaction kinetics mineral-water\n" - }, - { - "name": "KT_HETE_MIN_MELT", - "value": 2, - "doc": "Heterogeneous reaction kinetics mineral-melt\n" - }, - { - "name": "KT_HETE_MIN_GAS", - "value": 3, - "doc": "Heterogeneous reaction kinetics mineral-gas\n" - }, - { - "name": "KT_HETE_MELT_GAS", - "value": 4, - "doc": "Heterogeneous reaction kinetics melt-gas\n" - }, - { - "name": "KT_HETE_AQ_GAS", - "value": 5, - "doc": "Heterogeneous reaction kinetics water-gas\n" - }, - { - "name": "KT_HETE_AQ_MELT", - "value": 6, - "doc": "Heterogeneous reaction kinetics water-melt\n" - }, - { - "name": "KT_HETE_SURF_AQ", - "value": 7, - "doc": "Heterogeneous reaction kinetics surface-water\n" - }, - { - "name": "KT_HETE_SURF_GAS", - "value": 8, - "doc": "Heterogeneous reaction kinetics surface-gas\n" - }, - { - "name": "KT_HOMO_AQ", - "value": 9, - "doc": "Homogeneous in aqueous solution\n" - }, - { - "name": "KT_HOMO_GAS", - "value": 10, - "doc": "Homogeneous in gas phase or plasma\n" - }, - { - "name": "KT_HOMO_MELT", - "value": 11, - "doc": "Homogeneous in non-electrolyte liquid (melt)\n" - }, - { - "name": "KT_HOMO_MIN", - "value": 12, - "doc": "Homogeneous in solid (transformation)\n" - }, - { - "name": "KT_OTHER", - "value": 101, - "doc": "Other\n" - } - ] - }, - { - "name": "KineticMethodT", - "doc": "Code of method of temperature correction of kinetic rate constant\n", - "members": [ - { - "name": "KMT_CONSTANT_T", - "value": 0, - "doc": "Constant on T\n" - }, - { - "name": "KMT_ARRHENIUS_ABS", - "value": 1, - "doc": "Arrhenius equation evaluated at absolute temperature\n" - }, - { - "name": "KMT_ARRHENIUS_DIF", - "value": 2, - "doc": "Arrhenius equation evaluated at temperature relative to Tref\n" - }, - { - "name": "KMT_OTHER", - "value": 101, - "doc": "Other methods of rate constant correction on T\n" - } - ] - }, - { - "name": "KineticMethodA", - "doc": "Code of selection of the affinity term type\n", - "members": [ - { - "name": "KMA_NONE", - "value": 0, - "doc": "No term for affinity\n" - }, - { - "name": "KMA_TST_CLASSIC", - "value": 1, - "doc": "Classic TST affinity term\n" - }, - { - "name": "KMA_TST_REVERSE", - "value": 2, - "doc": "Classic TST affinity term, reversed\n" - }, - { - "name": "KMA_SCHOTT", - "value": 3, - "doc": "Affinity term from Schott et al. (2012), Fig. 1e\n" - }, - { - "name": "KMA_HELLMANN", - "value": 4, - "doc": "Affinity term from Hellmann & Tisserand (2006), eq 9\n" - }, - { - "name": "KMA_TENG_A", - "value": 5, - "doc": "Affinity term from Teng et al. (2000), eq.13\n" - }, - { - "name": "KMA_TENG_B", - "value": 6, - "doc": "Affinity term from Teng et al. (2000), Fig.6\n" - }, - { - "name": "KMA_FRITZ", - "value": 7, - "doc": "Nucleation affinity term from Fritz et al. (2009), eq 6\n" - }, - { - "name": "KMA_OTHER", - "value": 101 - } - ] - }, - { - "name": "KineticMethodSSA", - "doc": "Code of selection of the method of (specific) surface area correction\n", - "members": [ - { - "name": "SSA_CONSTANT", - "value": 0, - "doc": "Constant specific surface area\n" - }, - { - "name": "SSA_CUBICROOT", - "value": 1, - "doc": "Cubic root SSA correction\n" - }, - { - "name": "SSA_SPHERICITY_SI", - "value": 2, - "doc": "Sphericity factor SSA correction upon saturation index\n" - }, - { - "name": "SSA_OTHER", - "value": 101 - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "KineticRate", - "doc": "Description of kinetic rate law (partial mechanism)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this kinetic rate law\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcekdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source KDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the kinetic rate (for superimposed rates)\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Name of the kinetic rate (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "kinmod", - "class": "KineticModel", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of kinetic rate model; validate with class KineticModel\n", - "required": "req_out", - "default": { - "1": "KIN_TST" - } - }, - { - "key": 6, - "name": "kintype", - "class": "KineticType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of kinetics type - validate with class KineticType\n", - "required": "req_out", - "default": { - "1": "KT_HETE_MIN_AQ" - } - }, - { - "key": 7, - "name": "methodT", - "class": "KineticMethodT", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method of temperature correction of rate constant\n", - "required": "req_out", - "default": { - "0": "KMT_CONSTANT_T" - } - }, - { - "key": 8, - "name": "methodA", - "class": "KineticMethodA", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method of calculation of the affinity term\n", - "required": "req_out", - "default": { - "0": "KMA_NONE" - } - }, - { - "key": 9, - "name": "methodS", - "class": "KineticMethodSSA", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method of the specific surface area correction\n", - "required": "req_out", - "default": { - "0": "SSA_CONSTANT" - } - }, - { - "key": 11, - "name": "rate_param_temp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "4 kinetic rate law parameter coefficients for the arrrhenius part cf. KineticMethodT\n", - "required": "req_out" - }, - { - "key": 12, - "name": "rate_param_activ", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "5 kinetic rate law parameter coefficients for the activity term\n", - "required": "req_out" - }, - { - "key": 13, - "name": "rate_param_affin", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "5 kinetic rate law parameter coefficients for the affinity term cf KineticMethodA\n", - "required": "req_out" - }, - { - "key": 14, - "name": "rate_param_ssa", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "4 kinetic rate law parameter coefficients for specific surface area correction cf KineticMethodS\n", - "required": "req_out" - }, - { - "key": 16, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 17, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar !0^5 Pa, sometimes 1.013 bar = 1 atm\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 10, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out" - }, - { - "key": 20, - "name": "comment", - "typeId": "string", - "doc": "Comment: e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 21, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 22, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "KineticRates", - "doc": "Definition of an array of kinetic rates\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "kineticrates", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "KineticRate" - } - }, - "doc": "List of chemical kinetic ratess\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/mixingmodel.schema.json b/python/tests/Resources/data/schemas/mixingmodel.schema.json deleted file mode 100644 index 763186c5..00000000 --- a/python/tests/Resources/data/schemas/mixingmodel.schema.json +++ /dev/null @@ -1,421 +0,0 @@ -{ - "name": "mixingmodel", - "doc": "Apache Thrift IDL definition for the phase service interface\n", - "namespaces": { - "*": "mixingmodel" - }, - "includes": [ -"prop", -"element", -"substance", -"interaction" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "MixingModel", - "doc": "Description of (thermodynamic activity) model of mixing\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB - do we need it or thermodataset is enough?\n", - "required": "required" - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also phaseinvolves link)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name comment of the phase (e.g. \"aqueous electrolyte Davies model\")\n", - "required": "req_out" - }, - { - "key": 5, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Aggregate state for this mixing model: enum validated with class AggregateState\n", - "required": "req_out" - }, - { - "key": 6, - "name": "mixmod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of mixing model - validate using class MixModel in interaction\n", - "required": "req_out", - "default": { - "0": "M_PURE" - } - }, - { - "key": 8, - "name": "associatedProperties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "list of possile asociated indirect properties which are calculated using an expression\n", - "required": "req_out" - }, - { - "key": 9, - "name": "associatedPropertiesExpressions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "expression, lua script for calculating property values (same order as in associatedProperties)\n", - "required": "req_out" - }, - { - "key": 11, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "Full Set of elements (IComps) covered by this mixing model\n", - "required": "req_out" - }, - { - "key": 12, - "name": "components", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "doc": "Full Set of substances (components, end members, moieties) covered by this mixing model\n", - "required": "req_out" - }, - { - "key": 13, - "name": "interactions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "interaction.Interaction" - } - }, - "doc": "Full Set of interactions (between components, end members, moieties) covered by this mixing model\n", - "required": "req_out" - }, - { - "key": 15, - "name": "Nsites", - "typeId": "i32", - "doc": "Number of sublattice sites: 1 to 5; 0 for aq, gas\n", - "required": "req_out", - "default": 1 - }, - { - "key": 16, - "name": "sitemults", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Multiplicity numbers of sublattice sites\n", - "required": "req_out" - }, - { - "key": 17, - "name": "moieties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "list of symbols of site moieties involved\n", - "required": "req_out" - }, - { - "key": 19, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 21, - "name": "MixModComponentProps", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "optional array: properties of phase components used in the model of mixing\n", - "required": "req_out" - }, - { - "key": 22, - "name": "SizeParams", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Size parameters of components\n", - "required": "optional" - }, - { - "key": 23, - "name": "DarkenParams", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Darken parameters of components\n", - "required": "optional" - }, - { - "key": 24, - "name": "OrderingParams", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Ordering parameters of the phase or components\n", - "required": "optional" - }, - { - "key": 31, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 32, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 33, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - } - ] - }, - { - "name": "mmpcdata", - "doc": "Data extracted from a substance connected to the mixing model via components edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "units", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "formula", - "typeId": "string", - "required": "optional" - }, - { - "key": 6, - "name": "subsx", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "mmpsmdata", - "doc": "Data extracted from a substance\/moiety connected to mixmod via sitemoieties edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "siteid", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "moix", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "mmipdata", - "doc": "Data extracted from an interaction connected to the mixmodel via mixmodips edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "iptype", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "interid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "order", - "typeId": "i32", - "required": "optional" - }, - { - "key": 6, - "name": "Nipc", - "typeId": "i32", - "required": "optional" - }, - { - "key": 8, - "name": "mindx", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "required": "optional" - }, - { - "key": 9, - "name": "ipc", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/newdb/araimpex.schema.json b/python/tests/Resources/data/schemas/newdb/araimpex.schema.json deleted file mode 100644 index 366baaef..00000000 --- a/python/tests/Resources/data/schemas/newdb/araimpex.schema.json +++ /dev/null @@ -1,947 +0,0 @@ -{ - "name": "araimpex", - "doc": "Apache Thrift IDL definition for text import-export interfaces\n", - "namespaces": { - "*": "impex" - }, - "includes": [ - ], - "enums": [ - { - "name": "DirectionType", - "doc": "Classes of direction types\n", - "members": [ - { - "name": "IMPORT", - "value": 0, - "doc": "import\n" - }, - { - "name": "EXPORT", - "value": 1, - "doc": "export\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "FormatValue", - "doc": "Definition of the data value format in imported\/exported file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "Format scanf\/printf (to string first): \"%s\" | \"in\" | \"out\" | \"endl\" | \"txel\" | \"txkw\"; \"in\" | \"out\" | \"endl\" for stream input\n", - "required": "req_out" - }, - { - "key": 2, - "name": "factor", - "typeId": "double", - "doc": "Factor != 0, default 1; Each num.value is multiplied (import) or divided (export) by factor\n", - "required": "optional" - }, - { - "key": 3, - "name": "increment", - "typeId": "double", - "doc": "Increment, default 0; added to each numerical value (import) or subtracted from (export)\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyword", - "doc": "Format to read\/print keywords in key-value pair file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "scanf\/printf format for keyword\n", - "required": "req_out" - }, - { - "key": 2, - "name": "delim_begin", - "typeId": "string", - "doc": "delimiter for keyword begin e.g. \"\\\"\" | \"<\" | \"\"\n", - "required": "optional" - }, - { - "key": 3, - "name": "delim_end", - "typeId": "string", - "doc": "delimiter for keyword end e.g. \"\\\"\" | \">\" | \"\"\n", - "required": "optional" - } - ] - }, - { - "name": "DataType", - "doc": "Type of object from the imported or exported file (for use in keyword lookup list or map)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "datatype", - "typeId": "string", - "doc": "Basis type \"string\" | \"float\" | \"double\" | \"i16\" | \"i32\" | \"bool\" | ...\n", - "required": "req_out" - }, - { - "key": 2, - "name": "organization", - "typeId": "string", - "doc": "Organization: \"\" | \"list\" | \"set\" | \"map\" | \"group\" | \"embedded\" | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "DataObject", - "doc": "Thrift key of data object \"8\" or \"3.8\" or \"2.3.8\" or \"\" to ignore (import); any string not starting from a digit as comment (export)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "field", - "typeId": "string", - "doc": "Either Thrift key or name of the data field in recursive form (s e.g. \"4.3.1\" or name1.name2 )\n", - "required": "req_out" - }, - { - "key": 2, - "name": "ignore", - "typeId": "bool", - "doc": "Set to true if the corresponding value in file has to be ignored (default: false)\n", - "required": "optional" - }, - { - "key": 3, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in block\n", - "required": "optional" - }, - { - "key": 4, - "name": "convert", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default empty or contains pair(s) read_value : saved_value e.g. \"e\": \"4\" (usually for setting enum values)\n", - "required": "optional" - } - ] - }, - { - "name": "Separators", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "v_sep", - "typeId": "string", - "doc": "Value separator (for arrays) \" \" | \",\" | \"\\t\" | \"integer\" (=fixed field width)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "l_sep", - "typeId": "string", - "doc": "Line separator \"\\n\" ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "r_sep", - "typeId": "string", - "doc": "Row separator (table), \"\\n\" ...\n", - "required": "optional" - }, - { - "key": 4, - "name": "c_head", - "typeId": "string", - "doc": "Head comment separator e.g. \"#\" or '%'\n", - "required": "optional" - }, - { - "key": 5, - "name": "c_end", - "typeId": "string", - "doc": "End comment separator e.g. \"\\n\"\n", - "required": "optional" - }, - { - "key": 6, - "name": "eod", - "typeId": "string", - "doc": "string indicating end of data (as list of blocks) in file or \"\" as default ']' (end of file)\n", - "required": "optional" - }, - { - "key": 7, - "name": "encoding", - "typeId": "string", - "doc": "encoding (\"\" for standard system encoding)\n", - "required": "optional" - }, - { - "key": 8, - "name": "str_delim", - "typeId": "string", - "doc": "Delimiter for strings - default \"\\\"\"\n", - "required": "optional" - }, - { - "key": 9, - "name": "bod", - "typeId": "string", - "doc": "string indicating begin of data (as list of blocks) in file or \"\" as default '['\n", - "required": "optional" - } - ] - }, - { - "name": "FormatBlock", - "doc": "Text block format in file corresponding to one database document (record)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "defaults", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default Key, Value pairs to DOM (import) or to output (export)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "pairs", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataType" - } - }, - "doc": "Lookup map of keyword-value pair format\n", - "required": "req_out" - }, - { - "key": 3, - "name": "matches", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataObject" - } - }, - "doc": ">=1 keywd, DataObject pairs connecting the block of data in file with DOM.\n", - "required": "required" - }, - { - "key": 4, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in full DOM\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTextFile", - "doc": "Definition of text data file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format definition for one or more blocks for data records - default 1 block\n", - "required": "required" - }, - { - "key": 2, - "name": "lines", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Will be format lines list\n", - "required": "required" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "separs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 6, - "name": "file_name", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data block in file >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nlines", - "typeId": "i32", - "doc": "number of text lines in file (>=1), 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nchars", - "typeId": "i32", - "doc": "total number of characters in file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatKeyValue", - "doc": "Definition of key-value import\/export format\nWe use Regular Expression in case of import and Print Format in case of export.\nUse names \"head0\", ..., \"headN\", \"end0\", ..., \"endN\" to import\/export data from\/to head and end part\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "head_regexp", - "typeId": "string", - "doc": "Head of Block: \"\\\\s*([^\\\\s]+)\\\\s*;\\\\s*(([\\\\w\\\\t \\\\+\\\\-\\\\(\\\\):\\\\.]+)\\\\s*=\\\\s*([^;]+))\" (import)\nor \"\\n%head0\\n\\t%head1\\n\" (export)\n", - "required": "required" - }, - { - "key": 2, - "name": "end_regexp", - "typeId": "string", - "doc": "End of Block: \"([^\\n]+)\" (import) or \"%end0\\n\" (export)\n", - "required": "required" - }, - { - "key": 3, - "name": "key_regexp", - "typeId": "string", - "doc": "Keyword: \"\\\\s*;\\\\s*\\\\-{0,1}([a-zA-Z]\\\\w*)\\\\s*\" (import) or \"\\t-%key\\t\" (export)\n", - "required": "required" - }, - { - "key": 4, - "name": "value_regexp", - "typeId": "string", - "doc": "Data Value(s): \"\\\\s*([^#\\\\n;]*)\" (import) or \"%value\" (export)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "value_next", - "typeId": "string", - "doc": "Key-Value pair end delimiter (used if empty value_regexp or export mode )\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 6, - "name": "value_token_regexp", - "typeId": "string", - "doc": "Regular Expression to iterate over matches (used to convert value to string list or if export mode )\n", - "required": "optional", - "default": " " - }, - { - "key": 7, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 8, - "name": "Ndata", - "typeId": "i32", - "doc": "number of data items per block (0 if not set)\n", - "required": "optional" - }, - { - "key": 9, - "name": "strvalue_exp", - "typeId": "string", - "doc": "Data String Value(s): only for export \"\\'%value\\'\"\n", - "required": "req_out" - }, - { - "key": 10, - "name": "key_order", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Keyword order list: only for export\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyValueFile", - "doc": "Definition of text file with key-value pair data\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValue" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatTable", - "doc": "Definition of of the table input format\nif defined colsizes, split by sizes\nif defined value_regexp, split used regexpr\notherwise split by columns delimiter\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nhcols", - "typeId": "i32", - "doc": "Number of header columns\n", - "required": "req_out" - }, - { - "key": 2, - "name": "Nhrows", - "typeId": "i32", - "doc": "Number of header rows (start porting from row )\n", - "required": "req_out" - }, - { - "key": 3, - "name": "headers", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Names of header columns\n", - "required": "req_out" - }, - { - "key": 4, - "name": "rowend", - "typeId": "string", - "doc": "Row delimiter\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 5, - "name": "colends", - "typeId": "string", - "doc": "Columns delimiters\n", - "required": "req_out", - "default": "\t " - }, - { - "key": 6, - "name": "usequotes", - "typeId": "bool", - "doc": "Quoted field as text\n", - "required": "req_out", - "default": 1 - }, - { - "key": 7, - "name": "usemore", - "typeId": "bool", - "doc": "Can be more than one delimiter between columns\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 9, - "name": "colsizes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Fixed size of columns for importing ( apply to all if one item )\n", - "required": "optional" - }, - { - "key": 10, - "name": "value_regexp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Regular Expression for column value(s) ( apply to all if one item )\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTableFile", - "doc": "Definition of table text file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTable" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatStructDataFile", - "doc": "Definition of foreign structured data JSON\/YAML\/XML text file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign file \"JSON\" | \"YAML\" | \"XML\" | ...\n", - "required": "required", - "default": "JSON" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "comment", - "typeId": "string", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "optional" - }, - { - "key": 5, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 6, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatImportExportFile", - "doc": "Generalized import-export data file format\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "ff_text", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTextFile" - }, - "doc": "Definition of text data file format\n", - "required": "optional" - }, - { - "key": 2, - "name": "ff_table", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTableFile" - }, - "doc": "Definition of data table file format\n", - "required": "optional" - }, - { - "key": 3, - "name": "ff_keyvalue", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValueFile" - }, - "doc": "Definition of file format with key-value pair data\n", - "required": "optional" - }, - { - "key": 4, - "name": "ff_stdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatStructDataFile" - }, - "doc": "Definition of foreign structured data JSON\/YAML\/XML file format\n", - "required": "optional" - } - ] - }, - { - "name": "ImpexFormat", - "doc": "description of import\/export format record\n", - "isException": false, - "to_select": [ "4", "5", "6", "7" ], - "to_key": [ "4" ], - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Handle (id) of this record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "short description\/keywd (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "impexschema", - "typeId": "string", - "doc": "impex schema\n", - "required": "required" - }, - { - "key": 6, - "name": "schema", - "typeId": "string", - "doc": "record schema\n", - "required": "req_out" - }, - { - "key": 7, - "name": "comment", - "typeId": "string", - "doc": "description of record\n", - "required": "req_out" - }, - { - "key": 8, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - }, - { - "key": 9, - "name": "impex", - "typeId": "string", - "doc": "format structure\n", - "required": "required" - }, - { - "key": 10, - "name": "format", - "typeId": "string", - "doc": "Id\/description of foreign file format\n", - "required": "optional" - }, - { - "key": 11, - "name": "extension", - "typeId": "string", - "doc": "file extension\n", - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/newdb/graphdb.schema.json b/python/tests/Resources/data/schemas/newdb/graphdb.schema.json deleted file mode 100644 index 7280ca5e..00000000 --- a/python/tests/Resources/data/schemas/newdb/graphdb.schema.json +++ /dev/null @@ -1,3005 +0,0 @@ -{ - "name": "graphdb", - "doc": "Apache Thrift IDL definition for GraphSON and TitanDB graph database interface\n", - "namespaces": { - "*": "graph" - }, - "includes": [ -"prop", -"datasource", -"element", -"substance", -"reaction", -"reactionset", -"thermodataset", -"interaction", -"kineticrate", -"phase", -"composition", -"chemeqsysdef", -"chemeqsysrecipe", -"chemeqspeciation" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "VertexDataSource", - "doc": "Datasource vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.3.0", "4.2" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all datasources\n", - "required": "required", - "default": "datasource" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "datasource.DataSource" - }, - "doc": "properties of datasource as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexElement", - "doc": "Element vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.3" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all elements\n", - "required": "required", - "default": "element" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "element.Element" - }, - "doc": "properties of element as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexSubstance", - "doc": "Substance vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.5", "4.3" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all substances\n", - "required": "required", - "default": "substance" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.Substance" - }, - "doc": "properties of substance as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReaction", - "doc": "Reaction vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.4", "4.3", "4.11.3.0" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactions\n", - "required": "required", - "default": "reaction" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.Reaction" - }, - "doc": "properties of reaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReactionSet", - "doc": "Reactionset vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.3", "4.4", "4.8" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "reactionset" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reactionset.ReactionSet" - }, - "doc": "properties of reactionset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexThermoDataSet", - "doc": "Thermodataset vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "thermodataset" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "thermodataset.ThermoDataSet" - }, - "doc": "properties of thermodataset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexInteraction", - "doc": "Interaction vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all interactions\n", - "required": "required", - "default": "interaction" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "interaction.Interaction" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexKineticRate", - "doc": "KineticRate vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all kinetic rates\n", - "required": "required", - "default": "kineticrate" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "kineticrate.KineticRate" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexPhase", - "doc": "Phase vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all phases\n", - "required": "required", - "default": "phase" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "phase.Phase" - }, - "doc": "properties of phase as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexComposition", - "doc": "Composition entity vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition entities\n", - "required": "required", - "default": "composition" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "composition.Composition" - }, - "doc": "properties of composition as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysDef", - "doc": "Chemical system definition (chemsysdef) vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system definitions\n", - "required": "required", - "default": "chemeqsysdef" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysdef.ChemEqSysDef" - }, - "doc": "properties of chemsystdef as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysRecipe", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqsysrecipe" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysrecipe.ChemEqSysRecipe" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSpeciation", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqspeciation" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqspeciation.ChemEqSpeciation" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "Citing", - "doc": "Edge: citing (properties for citing edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_field", - "typeId": "string", - "doc": "Data field path connected to DS e.g. { \"for_field\": \"properties.entropy.values.0\" }\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCiting", - "doc": "Edge of type \"citing\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing vertex of any type\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming datasource vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"citing\"\n", - "required": "required", - "default": "citing" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Citing" - }, - "doc": "Properties of citing edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Inherits", - "doc": "Edge inherits (properties for inherits edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_property", - "typeId": "string", - "doc": "Fieldpath or short name for property, e.g. \"for_property\" \"sG0\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"equal\" } | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInherits", - "doc": "Edge of type \"inherits\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing vertex from which the property is inherited\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming vertex which inherits the property\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"inherits\"\n", - "required": "required", - "default": "inherits" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Inherits" - }, - "doc": "Properties of inherits edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Sstate", - "doc": "Edge sstate: connecting a substance representing a standard state of an element to the corresponding element\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient of element in substance, e.g. 1 for C; 2 for O2\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSstate", - "doc": "Edge of type \"sstate\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing element vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sstate\"\n", - "required": "required", - "default": "sstate" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Sstate" - }, - "doc": "Properties of sstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Takes", - "doc": "Edge: takes (properties for \"takes\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient: negative for reactants, positive for products { \"SC\": -0.5 }\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rct", - "typeId": "i32", - "doc": "Reaction component type: enum validated with class ReactionComponentType\n", - "class": "ReactionComponentType", - "required": "req_out" - } - ] - }, - { - "name": "EdgeTakes", - "doc": "Edge of type \"takes\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"takes\"\n", - "required": "required", - "default": "takes" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Takes" - }, - "doc": "Properties of takes edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Defines", - "doc": "Edge defines (properties for defines edges) for product substance defined via reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_prop", - "typeId": "string", - "doc": "This string contains one of the keywords for substance properties, e.g. \"for_prop\" \"whole\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"retrieved\" } | ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (color) of this reaction 0 | 1 | 2 | 3 | 4 | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeDefines", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"defines\"\n", - "required": "required", - "default": "defines" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Defines" - }, - "doc": "Properties of defines edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Master", - "doc": "Edge master (properties for master edges) for master species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ms_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMaster", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"master\"\n", - "required": "required", - "default": "master" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Master" - }, - "doc": "Properties of master edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Product", - "doc": "Edge product (properties for product edges) for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ps_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProduct", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"product\"\n", - "required": "required", - "default": "product" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Product" - }, - "doc": "Properties of product edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Prodreac", - "doc": "Edge: Prodreac (properties for \"prodreac\" edges) defining reactions for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_ps", - "typeId": "string", - "doc": "This string contains sybmol of substance - one of the product species\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProdreac", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "1", "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming reaction vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"prodreac\"\n", - "required": "required", - "default": "prodreac" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Prodreac" - }, - "doc": "Properties of prodreac edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Combined", - "doc": "Edge: Combined (properties for \"combined\" edges) defining reactions combined in an isocoulombic reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "coeff", - "typeId": "double", - "doc": "coefficient of the combined reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rc_type", - "typeId": "i32", - "doc": "Type of combined reaction, INVESTIGATED or MODEL\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCombined", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming isocoulombic reaction vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"combined\"\n", - "required": "required", - "default": "combined" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Combined" - }, - "doc": "Properties of combined edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Basis", - "doc": "Edge: Basis (linking to elements or ligands or other basis species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "b_type", - "typeId": "string", - "doc": "Type of basis component\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBasis", - "doc": "Edge of type \"basis\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing element vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"basis\"\n", - "required": "required", - "default": "basis" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Basis" - }, - "doc": "Properties of basis edge\n", - "required": "optional" - } - ] - }, - { - "name": "Pulls", - "doc": "Edge: Pulls (linking to substances or master species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgePulls", - "doc": "Edge of type \"pulls\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing substance vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"pulls\"\n", - "required": "required", - "default": "pulls" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Pulls" - }, - "doc": "Properties of pulls edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Involves", - "doc": "Edge: Involves (linking to Reactionset instance for LMA_TDS)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "optional" - } - ] - }, - { - "name": "EdgeInvolves", - "doc": "Edge of type \"involves\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"involves\"\n", - "required": "required", - "default": "involves" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Involves" - }, - "doc": "Properties of involves edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Interacts", - "doc": "Edge: interacts (properties for \"interacts\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInteracts", - "doc": "Edge of type \"interacts\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing substance vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming interaction vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"interacts\"\n", - "required": "required", - "default": "interacts" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Interacts" - }, - "doc": "Properties of interacts edge\n", - "required": "optional" - } - ] - }, - { - "name": "Specific", - "doc": "Edge: specific (properties for \"specific\" edges connecting interactions with the phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSpecific", - "doc": "Edge of type \"specific\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing interaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming phase vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"specific\"\n", - "required": "required", - "default": "specific" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Specific" - }, - "doc": "Properties of specific edge\n", - "required": "optional" - } - ] - }, - { - "name": "Kinetics", - "doc": "Edge: kinetics (properties for \"kinetics\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Generic order of kinetics for this mechanism in the phase\n", - "required": "optional" - } - ] - }, - { - "name": "EdgeKinetics", - "doc": "Edge of type \"interacts\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing kineticrate vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming phase vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"kinetics\"\n", - "required": "required", - "default": "kinetics" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Kinetics" - }, - "doc": "Properties of kinetics edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Kinspecies", - "doc": "Edge: kinetic link to species used in activity terms (properties for \"kinspecies\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Order (power at activity) for this mechanism relative to the species (substance or moiety)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeKinspecies", - "doc": "Edge of type \"kinspecies\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing kineticrate vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"kinspecies\"\n", - "required": "required", - "default": "kinspecies" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Kinspecies" - }, - "doc": "Properties of kinspecies edge\n", - "required": "optional" - } - ] - }, - { - "name": "Component", - "doc": "Edge component (properties for phase end member) for components in phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "pc_type", - "typeId": "i32", - "doc": "Type of phase component - validated by enum class SubstanceClass in prop\n", - "required": "req_out", - "default": 0 - }, - { - "key": 2, - "name": "pc_conscale", - "typeId": "i32", - "doc": "Concentration scale used in this phase model of mixing\n", - "required": "req_out", - "default": 0 - }, - { - "key": 3, - "name": "pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this component in the phase e.g. Kielland ion radius\n", - "required": "optional", - "default": { - "name": "PCP" - } - }, - { - "key": 4, - "name": "pc_uptake", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional parameters for the uptake kinetics model (UUCM)\n", - "required": "req_out", - "default": { - "name": "UUCMP" - } - } - ] - }, - { - "name": "EdgeComponent", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"component\"\n", - "required": "required", - "default": "component" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of component edge\n", - "required": "optional" - } - ] - }, - { - "name": "SiteMoiety", - "doc": "Edge sitemoiety (properties for moiety) for phase with sublattice model of mixing\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "sm_type", - "typeId": "i32", - "doc": "Type of edge - validated by enum class SpeciesTypeRS\n", - "required": "req_out", - "default": 5 - }, - { - "key": 2, - "name": "pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this site moiety\n", - "required": "req_out", - "default": { - "name": "SMP" - } - }, - { - "key": 3, - "name": "pc_conscale", - "typeId": "i32", - "doc": "Concentration scale used in this phase model of mixing for this moiety\n", - "required": "req_out", - "default": 8 - }, - { - "key": 4, - "name": "site_index", - "typeId": "i16", - "doc": "Index of site (sublattice) to which this moiety is assigned\n", - "required": "optional", - "default": 0 - } - ] - }, - { - "name": "EdgeSiteMoiety", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sitemoiety\"\n", - "required": "required", - "default": "sitemoiety" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of sitemoiety edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Adds", - "doc": "Edge: Adds (linking to substance or composition formula)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "q", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "unit", - "typeId": "string", - "doc": "units of measurement for this quantity\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeAdds", - "doc": "Edge of type \"adds\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing Composition or Chemsystem (recipe) vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance or composition vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"adds\"\n", - "required": "required", - "default": "adds" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Adds" - }, - "doc": "Properties of adds edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Collects", - "doc": "Edge: Colllects (linking to phases)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "rank", - "typeId": "i32", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCollects", - "doc": "Edge of type \"collects\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming Phase vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"collects\"\n", - "required": "required", - "default": "collects" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Collects" - }, - "doc": "Properties of collects edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Uses", - "doc": "Edge: Uses (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeUses", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"uses\"\n", - "required": "required", - "default": "uses" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Uses" - }, - "doc": "Properties of uses edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Belongs", - "doc": "Edge: Belongs (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBelongs", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"belongs\"\n", - "required": "required", - "default": "belongs" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Belongs" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Yields", - "doc": "Edge: Yields (linking from recipe to speciation)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Iniguess", - "typeId": "string", - "required": "req_out" - }, - { - "key": 2, - "name": "Time", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeYields", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"yields\"\n", - "required": "required", - "default": "yields" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Yields" - }, - "doc": "Properties of yields edge\n", - "required": "req_out" - } - ] - }, - { - "name": "EqState", - "doc": "Edge: EqState (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "T", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "P", - "typeId": "double", - "required": "req_out" - }, - { - "key": 3, - "name": "V", - "typeId": "double", - "required": "req_out" - }, - { - "key": 4, - "name": "H", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "U", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "S", - "typeId": "double", - "required": "req_out" - } - ] - }, - { - "name": "EdgeEqState", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"EqState\"\n", - "required": "required", - "default": "eqstate" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EqState" - }, - "doc": "Properties of eqstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "MadeOf", - "doc": "Edge: MadeOf (linking recipe to recipe)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMadeOf", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"madeof\"\n", - "required": "required", - "default": "madeof" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "MadeOf" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Vertex", - "doc": "Generalized vertex\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "v_datasource", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexDataSource" - }, - "required": "optional" - }, - { - "key": 2, - "name": "v_element", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexElement" - }, - "required": "optional" - }, - { - "key": 3, - "name": "v_substance", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexSubstance" - }, - "required": "optional" - }, - { - "key": 4, - "name": "v_reaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReaction" - }, - "required": "optional" - }, - { - "key": 5, - "name": "v_reactionset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReactionSet" - }, - "required": "optional" - }, - { - "key": 6, - "name": "v_thermodataset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexThermoDataSet" - }, - "required": "optional" - }, - { - "key": 7, - "name": "v_interaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexInteraction" - }, - "required": "optional" - }, - { - "key": 8, - "name": "v_kineticrate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexKineticRate" - }, - "required": "optional" - }, - { - "key": 9, - "name": "v_phase", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexPhase" - }, - "required": "optional" - }, - { - "key": 10, - "name": "v_composition", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexComposition" - }, - "required": "optional" - }, - { - "key": 11, - "name": "v_chemeqsysdef", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysDef" - }, - "required": "optional" - }, - { - "key": 12, - "name": "v_chemeqsysrecipe", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysRecipe" - }, - "required": "optional" - }, - { - "key": 13, - "name": "v_chemeqspeciation", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSpeciation" - }, - "required": "optional" - } - ] - }, - { - "name": "Edge", - "doc": "Generalized edge\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "e_citing", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCiting" - }, - "required": "optional" - }, - { - "key": 2, - "name": "e_inherits", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInherits" - }, - "required": "optional" - }, - { - "key": 3, - "name": "e_sstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSstate" - }, - "required": "optional" - }, - { - "key": 4, - "name": "e_takes", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeTakes" - }, - "required": "optional" - }, - { - "key": 5, - "name": "e_defines", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeDefines" - }, - "required": "optional" - }, - { - "key": 6, - "name": "e_master", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMaster" - }, - "required": "optional" - }, - { - "key": 7, - "name": "e_product", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProduct" - }, - "required": "optional" - }, - { - "key": 8, - "name": "e_prodreac", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProdreac" - }, - "required": "optional" - }, - { - "key": 9, - "name": "e_combined", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCombined" - }, - "required": "optional" - }, - { - "key": 10, - "name": "e_basis", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBasis" - }, - "required": "optional" - }, - { - "key": 11, - "name": "e_pulls", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgePulls" - }, - "required": "optional" - }, - { - "key": 12, - "name": "e_involves", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInvolves" - }, - "required": "optional" - }, - { - "key": 13, - "name": "e_specific", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSpecific" - }, - "required": "optional" - }, - { - "key": 14, - "name": "e_interacts", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInteracts" - }, - "required": "optional" - }, - { - "key": 15, - "name": "e_kinetics", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeKinetics" - }, - "required": "optional" - }, - { - "key": 16, - "name": "e_kinspecies", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeKinspecies" - }, - "required": "optional" - }, - { - "key": 17, - "name": "e_component", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeComponent" - }, - "required": "optional" - }, - { - "key": 18, - "name": "e_sitemoiety", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSiteMoiety" - }, - "required": "optional" - }, - { - "key": 19, - "name": "e_adds", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeAdds" - }, - "required": "optional" - }, - { - "key": 20, - "name": "e_collects", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCollects" - }, - "required": "optional" - }, - { - "key": 21, - "name": "e_uses", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeUses" - }, - "required": "optional" - }, - { - "key": 22, - "name": "e_belongs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBelongs" - }, - "required": "optional" - }, - { - "key": 23, - "name": "e_yields", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeYields" - }, - "required": "optional" - }, - { - "key": 24, - "name": "e_eqstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeEqState" - }, - "required": "optional" - }, - { - "key": 25, - "name": "e_madeof", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMadeOf" - }, - "required": "optional" - } - ] - }, - { - "name": "GraphData", - "doc": "Generalized graph data (file)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "doc": "Mode of rendering NORMAL [ | EXTENDED | COMPACT ]\n", - "required": "req_out", - "default": "NORMAL" - }, - { - "key": 2, - "name": "vertices", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Vertex" - } - }, - "doc": "List of vertices (documents), can be empty (followed by only graph edges)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "edges", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Edge" - } - }, - "doc": "list of edges (graph links), can be empty for a non-graph data (with only documents)\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/phase.schema.json b/python/tests/Resources/data/schemas/phase.schema.json deleted file mode 100644 index 8dd51017..00000000 --- a/python/tests/Resources/data/schemas/phase.schema.json +++ /dev/null @@ -1,534 +0,0 @@ -{ - "name": "phase", - "doc": "Apache Thrift IDL definition for the phase service interface\n", - "namespaces": { - "*": "phase" - }, - "includes": [ -"prop", -"element", -"substance", -"interaction", -"mixingmodel", -"kineticrate", -"kineticmodel" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Phase", - "doc": "Description of (thermodynamic) phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "class": "SourceTDB", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB - do we need it or thermodataset is enough?\n", - "required": "required" - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also phaseinvolves link)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name comment of the phase (e.g. \"aqueous electrolyte Davies model\")\n", - "required": "req_out" - }, - { - "key": 5, - "name": "aggregate_state", - "class": "AggregateState", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Aggregate state of this phase: enum validated with class AggregateState\n", - "required": "req_out" - }, - { - "key": 6, - "name": "mixmod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Model of mixing - validate using class MixModel in interaction\n", - "class": "MixModel", - "required": "req_out", - "default": { - "0": "M_PURE" - } - }, - { - "key": 7, - "name": "kinratemod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Kinetic rate model - validate using class RateModel in kineticrate\n", - "class": "RateModel", - "required": "req_out", - "default": { - "0": "KIN_INSTANT" - } - }, - { - "key": 11, - "name": "associatedProperties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "list of possile asociated indirect properties which are calculated using an expression\n", - "required": "req_out" - }, - { - "key": 13, - "name": "associatedPropertiesExpressions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "expression, lua script for calculating property values (e.g. molar ratio of element in phase, mChainL, Rd); same order as in associatedProperties\n", - "required": "req_out" - }, - { - "key": 15, - "name": "SpecSurfaceArea", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Specific surface area of (carrier) phase\n", - "required": "req_out" - }, - { - "key": 16, - "name": "SpecPoreVolume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: Specific pore volume of (carrier) phase, m3\/g (default: 0)\n", - "required": "req_out" - }, - { - "key": 17, - "name": "PermSurfChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent surface charge density (eq\/m2), default: 0\n", - "required": "req_out" - }, - { - "key": 18, - "name": "PermVolumeChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent Donnan volume charge density (eq\/m3), default: 0\n", - "required": "req_out" - }, - { - "key": 19, - "name": "IonExchangeCapacity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: ion exchange capacity (eg\/g), default: 0\n", - "required": "req_out" - }, - { - "key": 22, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Set of elements (IComps) represented in all components of the phase\n", - "required": "req_out" - }, - { - "key": 24, - "name": "substances", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Set of substances (components, end members) of the phase\n", - "required": "req_out" - }, - { - "key": 25, - "name": "Ncomps", - "typeId": "i32", - "doc": "Number of phase components incl solvents\n", - "required": "req_out", - "default": 1 - }, - { - "key": 27, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 28, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 29, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 30, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - }, - { - "key": 2001, - "name": "temp_import", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Field for storing temporary values needed during import script\n", - "required": "optional" - } - ] - }, - { - "name": "Phases", - "doc": "Definition of an array of phases\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Phase" - } - }, - "doc": "List of chemical thermodynamic phases\n", - "required": "req_out" - } - ] - }, - { - "name": "PhaseInfo", - "doc": "Short description of phase (for using in ChemSysDef etc.)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "aggregate_state", - "typeId": "i32", - "doc": "Aggregate state of this phase: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 3, - "name": "mixmod", - "typeId": "i32", - "doc": "Model of mixing - validate using class MixModel in interaction\n", - "class": "MixModel", - "required": "req_out" - }, - { - "key": 4, - "name": "kinratemod", - "typeId": "i32", - "doc": "Kinetic rate model - validate using class RateModel in kineticrate\n", - "class": "RateModel", - "required": "req_out" - }, - { - "key": 5, - "name": "Ncomps", - "typeId": "i32", - "doc": "Number of phase components incl solvents\n", - "required": "req_out" - } - ] - }, - { - "name": "pcdata", - "doc": "Data extracted from a substance connected to the phase via components edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "units", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "formula", - "typeId": "string", - "required": "optional" - }, - { - "key": 6, - "name": "subsx", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "psmdata", - "doc": "Data extracted from a substance\/moiety connected to the phase via sitemoieties edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "siteid", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "moix", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "phasedata", - "doc": "Work structure keeping the data to assemble\/check\/calculate the phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelems", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 2, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 3, - "name": "Ncomps", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 4, - "name": "ctype", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 5, - "name": "comps", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "pcdata" - } - }, - "required": "req_out" - }, - { - "key": 6, - "name": "Nsites", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 7, - "name": "sites", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 8, - "name": "smult", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 9, - "name": "Nsmois", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 10, - "name": "smois", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "psmdata" - } - }, - "required": "req_out" - }, - { - "key": 21, - "name": "computed", - "typeId": "bool", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/prop.schema.json b/python/tests/Resources/data/schemas/prop.schema.json deleted file mode 100644 index 0ba21668..00000000 --- a/python/tests/Resources/data/schemas/prop.schema.json +++ /dev/null @@ -1,1163 +0,0 @@ -{ - "name": "prop", - "doc": "Apache Thrift IDL definition for the properties service interface\n", - "namespaces": { - "*": "prop" - }, - "includes": [ - ], - "enums": [ - { - "name": "ValueStatus", - "doc": "Current status of value(s)\n", - "members": [ - { - "name": "EMPTY", - "value": 0, - "doc": "No value provided\n" - }, - { - "name": "ENTERED", - "value": 1, - "doc": "Value entered\n" - }, - { - "name": "TOCALCULATE", - "value": 2, - "doc": "Value to be calculated\n" - }, - { - "name": "CALCULATED", - "value": 3, - "doc": "Value calculated\n" - }, - { - "name": "IMPORTED", - "value": 4, - "doc": "Value imported from external sources\n" - } - ] - }, - { - "name": "ErrorDistribution", - "doc": "Type of statistical distribution of errors\n", - "members": [ - { - "name": "NORMAL", - "value": 0, - "doc": "Normal error distribution\n" - }, - { - "name": "LOGNORMAL", - "value": 1, - "doc": "Lognormal error distribution\n" - }, - { - "name": "PARETO", - "value": 2, - "doc": "Pareto error distribution\n" - }, - { - "name": "UNIFORM", - "value": 3, - "doc": "Uniform error distribution\n" - }, - { - "name": "OTHER", - "value": 101, - "doc": "Other error distribution\n" - } - ] - }, - { - "name": "MeasurementUnits", - "doc": "Amount or concentration units for parts of compositions (SI units) - not used so far\n", - "members": [ - { - "name": "U_MOLAMOUNT", - "value": 0, - "doc": "Amount in moles\n" - }, - { - "name": "U_MOLFRACTION", - "value": 1, - "doc": "Mole fraction - needs total amount of moles Moles\n" - }, - { - "name": "U_PARTIALPRESSURE", - "value": 2, - "doc": "Partial pressure in Pa - needs total pressure Ptotal and total moles Moles\n" - }, - { - "name": "U_MOLALITY", - "value": 3, - "doc": "Molality in mol per kg - needs mass of water-solvent Mwater\n" - }, - { - "name": "U_MOLARITY", - "value": 4, - "doc": "Molarity in mol per dm3 - needs total volume of aqueous phase Vaqtotal\n" - }, - { - "name": "U_MASS", - "value": 5, - "doc": "Mass in kg\n" - }, - { - "name": "U_MASSFRACTION", - "value": 6, - "doc": "Mass fraction - needs total mass Mass\n" - }, - { - "name": "U_LENGTH", - "value": 7, - "doc": "Length in m\n" - }, - { - "name": "U_AREA", - "value": 8, - "doc": "Area in m2\n" - }, - { - "name": "U_VOLUME", - "value": 9, - "doc": "Volume in m3\n" - }, - { - "name": "U_SURFACEDENSITY", - "value": 10, - "doc": "Surface density in mol per m2 - needs total surface area SurfArea\n" - }, - { - "name": "U_SURFACEFRACTION", - "value": 11, - "doc": "Surface fraction - needs total amount of surface (site) species SurfMoles or SurfMolal\n" - }, - { - "name": "U_SPECIFICSURFACEAREA_MASS", - "value": 12, - "doc": "specific surface area per unit mass in m2 per kg - needs total mass Mass\n" - }, - { - "name": "U_SPECIFICSURFACEAREA_VOLUME", - "value": 13, - "doc": "specific surface area per unit volume in m2 per dm3 - needs total volume Volume\n" - }, - { - "name": "U_OTHER", - "value": 101, - "doc": "Other type of measurement unit\n" - } - ] - }, - { - "name": "ConcentrationScale", - "doc": "Concentration scales for substances (dependent components)\n", - "members": [ - { - "name": "CS_UNITY", - "value": 0, - "doc": "Unity mole fraction concentration in pure phase\n" - }, - { - "name": "CS_MOLFRACTION", - "value": 1, - "doc": "Mole fraction concentration\n" - }, - { - "name": "CS_PARTIALPRESSURE", - "value": 2, - "doc": "Partial pressure\n" - }, - { - "name": "CS_MOLALITY", - "value": 3, - "doc": "Molality - moles per 1 kg of (water) solvent\n" - }, - { - "name": "CS_MOLARITY", - "value": 4, - "doc": "Molarity - moles per 1 dm3 of aqueous electrolyte\n" - }, - { - "name": "CS_MASSFRACTION", - "value": 5, - "doc": "Mass fraction\n" - }, - { - "name": "CS_SURFACEFRACTION", - "value": 6, - "doc": "Surface (mole) fraction concentration\n" - }, - { - "name": "CS_SURFACEDENSITY", - "value": 7, - "doc": "Surface density in moles per m2\n" - }, - { - "name": "CS_SITEFRACTION", - "value": 8, - "doc": "Moiety site fraction concentration\n" - }, - { - "name": "CS_OTHER", - "value": 101, - "doc": "Other concentration scales\n" - } - ] - }, - { - "name": "SubstanceClass", - "doc": "Classes (types) of substances (dependent components)\n", - "members": [ - { - "name": "SC_COMPONENT", - "value": 0, - "doc": "Component of a condensed phase\n" - }, - { - "name": "SC_GASFLUID", - "value": 1, - "doc": "Component of gaseous fluid\n" - }, - { - "name": "SC_AQSOLUTE", - "value": 2, - "doc": "Aqueous solute (species in aqueous electrolyte phase)\n" - }, - { - "name": "SC_AQSOLVENT", - "value": 3, - "doc": "Solvent in aqueous electrolyte phase\n" - }, - { - "name": "SC_SURFSPECIES", - "value": 4, - "doc": "Surface (adsorption) species\n" - }, - { - "name": "SC_SITEMOIETY", - "value": 5, - "doc": "Site moiety in a sublattice (solid) solution\n" - }, - { - "name": "SC_PURE", - "value": 6, - "doc": "Component of pure condenced phase phase (pure substance)\n" - }, - { - "name": "SC_OTHER", - "value": 101, - "doc": "Other type of component\n" - } - ] - }, - { - "name": "AggregateState", - "doc": "Standard phase aggregate state (for elements, substances, phases)\n", - "members": [ - { - "name": "AS_GAS", - "value": 0, - "doc": "Gaseous aggregate state\n" - }, - { - "name": "AS_LIQUID", - "value": 1, - "doc": "Condensed liquid aggregate state\n" - }, - { - "name": "AS_GLASS", - "value": 2, - "doc": "Glass state\n" - }, - { - "name": "AS_CRYSTAL", - "value": 3, - "doc": "Crystalline solid aggregate state\n" - }, - { - "name": "AS_AQUEOUS", - "value": 4, - "doc": "Aqueous electrolyte\n" - }, - { - "name": "AS_SURFACE", - "value": 5, - "doc": "Surface layer\n" - }, - { - "name": "AS_IONEX", - "value": 6, - "doc": "Ion exchange (Donnan etc.)\n" - }, - { - "name": "AS_OTHER", - "value": 7, - "doc": "Other states\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Item", - "doc": "Definition of (numerical) property item and array data for thermodynamic database\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "values", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Data values - must always be set (to 0 if status = EMPTY)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "status", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "map", - "elemType": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - } - }, - "doc": "Status of values (ENTERED if edited etc.): enum validate with class ValueStatus\n", - "class": "ValueStatus", - "required": "optional" - }, - { - "key": 3, - "name": "errors", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Errors (statistical confidence intervals)\n", - "required": "optional" - }, - { - "key": 4, - "name": "errortypes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "map", - "elemType": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - } - }, - "doc": "Type of statistical distribution of errors: enum validate with class ErrorDistribution\n", - "class": "ErrorDistribution", - "required": "optional" - }, - { - "key": 5, - "name": "units", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Units of measurement, default - unscaled SI units; to be parsed using Units class code\n", - "class": "MeasurementUnits", - "required": "optional" - }, - { - "key": 6, - "name": "names", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Short name for each coefficient in values\n", - "required": "optional" - }, - { - "key": 7, - "name": "list_size", - "typeId": "i32", - "doc": "Number of coefficients in values\n", - "required": "optional" - }, - { - "key": 8, - "name": "name", - "typeId": "string", - "doc": "Unique short name for the whole list such as IP\n", - "required": "optional" - }, - { - "key": 9, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Shortnames of datasource database objects\n", - "required": "optional" - }, - { - "key": 10, - "name": "comment", - "typeId": "string", - "doc": "Explanatory comment e.g. confidence interval level\n", - "required": "optional" - } - ] - }, - { - "name": "TimeStamp", - "doc": "Timestamp\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "year", - "typeId": "i16", - "doc": "Year\n", - "required": "req_out" - }, - { - "key": 2, - "name": "month", - "typeId": "i16", - "doc": "Month\n", - "required": "req_out" - }, - { - "key": 3, - "name": "day", - "typeId": "i16", - "doc": "Day\n", - "required": "req_out" - }, - { - "key": 4, - "name": "hour", - "typeId": "i16", - "doc": "Hour\n", - "required": "req_out" - }, - { - "key": 5, - "name": "minute", - "typeId": "i16", - "doc": "Minute\n", - "required": "req_out" - }, - { - "key": 6, - "name": "second", - "typeId": "i16", - "doc": "Second\n", - "required": "req_out" - } - ] - }, - { - "name": "LimitsTP", - "doc": "Limits for pressure and temeprature intervals (of data or method applicability)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "range", - "typeId": "bool", - "doc": "Range applicability: false means soft\/extrapolatable; true means hard\/not extrapolatable\n", - "required": "req_out", - "default": 0 - }, - { - "key": 2, - "name": "lowerP", - "typeId": "double", - "doc": "Lower pressure limit - default 0.1 Pa\n", - "required": "req_out", - "default": 0.1 - }, - { - "key": 3, - "name": "lowerT", - "typeId": "double", - "doc": "Lower temperature limit - default 273.15 K\n", - "required": "req_out", - "default": 273.15 - }, - { - "key": 4, - "name": "upperP", - "typeId": "double", - "doc": "Upper pressure limit - default 1 GPa\n", - "required": "req_out", - "default": 1000000000 - }, - { - "key": 5, - "name": "upperT", - "typeId": "double", - "doc": "Upper temperature limit - default 1273.15 K\n", - "required": "req_out", - "default": 1273.15 - } - ] - }, - { - "name": "PropertiesPT", - "doc": "Values of properties for a P,T pair\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "P", - "typeId": "double", - "doc": "Current pressure P\n", - "required": "req_out" - }, - { - "key": 2, - "name": "T", - "typeId": "double", - "doc": "Current temperature T\n", - "required": "req_out" - }, - { - "key": 3, - "name": "values", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "One or more property values\n", - "required": "req_out" - } - ] - }, - { - "name": "PropertiesPTArray", - "doc": "Array of property data for several P,T pairs\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "pptv", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "PropertiesPT" - } - }, - "doc": "property P,T values (data array)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "status", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "P,T pair property data status (ENTERED if edited etc.): enum validated with class ValueStatus\n", - "class": "ValueStatus", - "required": "optional" - }, - { - "key": 3, - "name": "errors", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Errors (statistical confidence intervals)\n", - "required": "optional" - }, - { - "key": 4, - "name": "errortypes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "map", - "elemType": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - } - }, - "doc": "Type of statistical distribution of errors: enum validated with class ErrorDistribution\n", - "class": "ErrorDistribution", - "required": "optional" - }, - { - "key": 5, - "name": "units", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Units of measurement: to be parsed using Units class code from ThermoFun\n", - "required": "optional" - }, - { - "key": 6, - "name": "names", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Short names for each property in PropertiesPT values\n", - "required": "optional" - }, - { - "key": 7, - "name": "sizePT", - "typeId": "i32", - "doc": "Number of properties per P,T pair\n", - "required": "optional" - }, - { - "key": 8, - "name": "list_size", - "typeId": "i32", - "doc": "Number of values in a P,T pair data\n", - "required": "optional" - }, - { - "key": 9, - "name": "name", - "typeId": "string", - "doc": "Unique short name for the whole list such as G0PT\n", - "required": "optional" - }, - { - "key": 10, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Symbols of datasource database objects\n", - "required": "optional" - }, - { - "key": 11, - "name": "comment", - "typeId": "string", - "doc": "Explanatory comment\n", - "required": "optional" - }, - { - "key": 12, - "name": "limits", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "LimitsTP" - }, - "doc": "TP limits of applicability\n", - "required": "req_out" - } - ] - }, - { - "name": "ScalingValues", - "doc": "Input scaling values for various concentration scales, with units of measurement\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "MolesTotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total moles for scaling of mole fractions etc.\n", - "required": "req_out", - "default": { - "1": "mol" - } - }, - { - "key": 2, - "name": "PTotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total pressure for scaling partial pressures\n", - "required": "req_out", - "default": { - "0.1": "MPa" - } - }, - { - "key": 3, - "name": "MWater", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total mass of water for scaling of molalities\n", - "required": "req_out", - "default": { - "1": "kg" - } - }, - { - "key": 4, - "name": "VaqTotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total volume of aqueous solution for scaling of molarities\n", - "required": "req_out", - "default": { - "0.001": "m^3" - } - }, - { - "key": 5, - "name": "Mass", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total mass for scaling of mass%, wt%, mass fractions\n", - "required": "req_out", - "default": { - "1": "kg" - } - }, - { - "key": 6, - "name": "SurfMoles", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total amount of surface sites for scaling of surface site fractions\n", - "required": "req_out", - "default": { - "0.001": "mol" - } - }, - { - "key": 7, - "name": "SurfMolal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total molality of surface sites for scaling surface fractions\n", - "required": "req_out", - "default": { - "0.001": "molal" - } - }, - { - "key": 8, - "name": "SurfArea", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total surface area for scaling surface area fractions\n", - "required": "req_out", - "default": { - "1": "m^2" - } - } - ] - }, - { - "name": "TDSProperties", - "doc": "Thermodynamic properties at equilibrium state of phase (false) or whole system (true)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "TDPtype", - "typeId": "bool", - "doc": "Type of data: phase (false) or whole system (true)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 2, - "name": "aggrState", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "required": "req_out", - "default": { - "7": "AS_OTHER" - } - }, - { - "key": 3, - "name": "conScale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Concentration scale (for phase species), C_UNITY for the whole system\n", - "required": "req_out", - "default": { - "0": "CS_UNITY" - } - }, - { - "key": 11, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of symbols of elements (from chemsysdef)\n", - "required": "req_out" - }, - { - "key": 12, - "name": "nel", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of bulk elemental composition in moles of elements\n", - "required": "req_out" - }, - { - "key": 13, - "name": "mbrel", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Mass balance residuals for elements\n", - "required": "req_out" - }, - { - "key": 14, - "name": "uel", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Chemical potentials of elements\n", - "required": "req_out" - }, - { - "key": 21, - "name": "species", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of symbols of components (species)\n", - "required": "req_out" - }, - { - "key": 22, - "name": "nsp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of amounts of species in moles\n", - "required": "req_out" - }, - { - "key": 23, - "name": "asp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of activities of chemical species\n", - "required": "req_out" - }, - { - "key": 24, - "name": "csp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of concentrations of chemical species\n", - "required": "req_out" - }, - { - "key": 25, - "name": "gsp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of activity coefficients of chemical species\n", - "required": "req_out" - }, - { - "key": 31, - "name": "Amount", - "typeId": "double", - "doc": "Total amount in mol\n", - "required": "req_out" - }, - { - "key": 32, - "name": "Mass", - "typeId": "double", - "doc": "Mass in kg\n", - "required": "req_out" - }, - { - "key": 33, - "name": "Volume", - "typeId": "double", - "doc": "Volume, m^3\n", - "required": "req_out" - }, - { - "key": 34, - "name": "GibbsEnergy", - "typeId": "double", - "doc": "Total Gibbs energy, J\n", - "required": "req_out" - }, - { - "key": 35, - "name": "HelmholtzEnergy", - "typeId": "double", - "doc": "Total Gibbs energy, J\n", - "required": "req_out" - }, - { - "key": 36, - "name": "InternalEnergy", - "typeId": "double", - "doc": "Internal energy, J\n", - "required": "req_out" - }, - { - "key": 37, - "name": "Enthalpy", - "typeId": "double", - "doc": "Enthalpy, J\n", - "required": "req_out" - }, - { - "key": 38, - "name": "Entropy", - "typeId": "double", - "doc": "Entropy, J\/K\n", - "required": "req_out" - }, - { - "key": 39, - "name": "HeatCapacity", - "typeId": "double", - "doc": "Heat capacity J\/K\n", - "required": "req_out" - }, - { - "key": 40, - "name": "SI", - "typeId": "double", - "doc": "Stability index (phase) or GEM convergence criterion (system)\n", - "required": "req_out" - }, - { - "key": 41, - "name": "Charge", - "typeId": "double", - "doc": "Total charge\n", - "required": "req_out" - }, - { - "key": 43, - "name": "VolumeEx", - "typeId": "double", - "doc": "Excess volume of mixing, m3\/mol\n", - "required": "req_out" - }, - { - "key": 44, - "name": "GibbsEnergyEx", - "typeId": "double", - "doc": "Excess Gibbs energy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 47, - "name": "EnthalpyEx", - "typeId": "double", - "doc": "Enthalpy, J\/mol\n", - "required": "req_out" - }, - { - "key": 48, - "name": "EntropyEx", - "typeId": "double", - "doc": "Entropy, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 53, - "name": "VolumeId", - "typeId": "double", - "doc": "Volume of ideal mixing, m^3\/mol\n", - "required": "req_out" - }, - { - "key": 54, - "name": "GibbsEnergyId", - "typeId": "double", - "doc": "Gibbs energy of ideal mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 57, - "name": "EnthalpyId", - "typeId": "double", - "doc": "Enthalpy of ideal mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 58, - "name": "EntropyId", - "typeId": "double", - "doc": "Entropy of ideal mixing, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 63, - "name": "VolumeMix", - "typeId": "double", - "doc": "Volume of mixing, m^3\/mol\n", - "required": "req_out" - }, - { - "key": 64, - "name": "GibbsEnergyMix", - "typeId": "double", - "doc": "Gibbs energy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 67, - "name": "EnthalpyMix", - "typeId": "double", - "doc": "Enthalpy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 68, - "name": "EntropyMix", - "typeId": "double", - "doc": "Entropy of mixing, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 73, - "name": "VolumeRef", - "typeId": "double", - "doc": "Reference volume of mixing, m^3\/mol\n", - "required": "req_out" - }, - { - "key": 74, - "name": "GibbsEnergyRef", - "typeId": "double", - "doc": "Reference Gibbs energy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 77, - "name": "EnthalpyRef", - "typeId": "double", - "doc": "Reference enthalpy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 78, - "name": "EntropyRef", - "typeId": "double", - "doc": "Reference entropy of mixing, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 79, - "name": "HeatCapacityRef", - "typeId": "double", - "doc": "Reference heat capacity of mixing J\/K\/mol\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/query.schema.json b/python/tests/Resources/data/schemas/query.schema.json deleted file mode 100644 index 5ac0e93c..00000000 --- a/python/tests/Resources/data/schemas/query.schema.json +++ /dev/null @@ -1,180 +0,0 @@ -{ - "name": "query", - "doc": "Apache Thrift IDL definition for the query service interface\n", - "namespaces": { - "*": "query" - }, - "includes": [ - ], - "enums": [ - { - "name": "QueryStyle", - "doc": "Classes of query style\n", - "members": [ - { - "name": "QUndef", - "value": -1, - "doc": "Undefined query\n" - }, - { - "name": "QTemplate", - "value": 0, - "doc": "Fields template query\n" - }, - { - "name": "QAll", - "value": 1, - "doc": "Select all records\n" - }, - { - "name": "QEdgesFrom", - "value": 2, - "doc": "Select outgoing edges\n" - }, - { - "name": "QEdgesTo", - "value": 3, - "doc": "Select incoming edges\n" - }, - { - "name": "QEdgesAll", - "value": 5, - "doc": "Select edges by query\n" - }, - { - "name": "QAQL", - "value": 6, - "doc": "AQL-style query\n" - }, - { - "name": "QEJDB", - "value": 7, - "doc": "EJDB-style query\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ConditionData", - "doc": "Struct for query condition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "style", - "typeId": "i32", - "doc": "query style\n", - "required": "required" - }, - { - "key": 2, - "name": "find", - "typeId": "string", - "doc": "query string\n", - "required": "req_out" - }, - { - "key": 3, - "name": "bind", - "typeId": "string", - "doc": "bind values string\n", - "required": "req_out" - }, - { - "key": 4, - "name": "fields", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "return fields map\n", - "required": "req_out" - } - ] - }, - { - "name": "Query", - "doc": "description of query record\n", - "isException": false, - "isUnion": false, - "to_select": [ "4", "5", "6.1", "1" ], - "to_key": [ "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this query record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "short name of query (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "description of query\n", - "required": "req_out" - }, - { - "key": 6, - "name": "condition", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "ConditionData" - }, - "doc": "query filter condtition\n", - "required": "required" - }, - { - "key": 7, - "name": "collect", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "list of fields to collect\n", - "required": "required" - }, - { - "key": 8, - "name": "qschema", - "typeId": "string", - "doc": "query for schema\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/reaction.schema.json b/python/tests/Resources/data/schemas/reaction.schema.json deleted file mode 100644 index 81a9b931..00000000 --- a/python/tests/Resources/data/schemas/reaction.schema.json +++ /dev/null @@ -1,803 +0,0 @@ -{ - "name": "reaction", - "doc": "Apache Thrift IDL definition for the reaction service interface\n", - "namespaces": { - "*": "reaction" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - { - "name": "ReactionType", - "doc": "Classes (types) of reactions\n", - "members": [ - { - "name": "RE_TRIVIAL", - "value": 0, - "doc": "Trivial reaction for calculation of reaction effects\n" - }, - { - "name": "FE_FORMATION", - "value": 1, - "doc": "Formation reaction of a product from master species\n" - }, - { - "name": "RE_DISSOLUTION", - "value": 2, - "doc": "Dissolution reaction for a mineral (end member) or gas in\n" - }, - { - "name": "RE_EVAPORATION", - "value": 3, - "doc": "Dissolution reaction for mineral\/liquid in gas\n" - }, - { - "name": "RE_ELTRANSFER", - "value": 4, - "doc": "Redox reaction (electron transfer)\n" - }, - { - "name": "RE_ISOELECTRIC", - "value": 5, - "doc": "Isoelectric reaction\n" - }, - { - "name": "RE_ISOCOULOMBIC", - "value": 6, - "doc": "Isocoulombic reaction\n" - }, - { - "name": "RE_IONEXCHANGE", - "value": 7, - "doc": "Ion exchange reaction\n" - }, - { - "name": "RE_OTHER", - "value": 101, - "doc": "Other type of reaction\n" - } - ] - }, - { - "name": "ReactionTPMethodType", - "members": [ - { - "name": "logk_fpt_function", - "value": 0, - "doc": "calculation of logK of reactions as they depend functionally on P and T; ReacDC\n" - }, - { - "name": "adsor_ion_exchange", - "value": 1, - "doc": "calculations via adsorption or ion exchange constants, using LFER correlations; ReacDC (reserved)\n" - }, - { - "name": "iso_compounds_grichuk88", - "value": 2, - "doc": "calculation of parameters for isotopic forms of compounds (Grichuk, 1988)\n" - }, - { - "name": "logk_nordstrom_munoz88", - "value": 3, - "doc": "calculation from empirical function logK=f(T) (Nordstrom and Munoz, 1988); ReacDC only\n" - }, - { - "name": "logk_1_term_extrap0", - "value": 4, - "doc": "one-term extrapolation assuming dHr=0 and logK=const; ReacDC\n" - }, - { - "name": "logk_1_term_extrap1", - "value": 5, - "doc": "one-term extrapolation assuming dGr=const (Gu et al., 1994); ReacDC\n" - }, - { - "name": "logk_2_term_extrap", - "value": 6, - "doc": "two-term extrapolation; ReacDC only\n" - }, - { - "name": "logk_3_term_extrap", - "value": 7, - "doc": "three-term extrapolation assuming dCpr=const; ReacDC\n" - }, - { - "name": "logk_lagrange_interp", - "value": 8, - "doc": "Lagrange polynomial interpolation over logK(TP) array; ReacDC\n" - }, - { - "name": "logk_marshall_frank78", - "value": 9, - "doc": "calculation of logK=f(T,P) from density equation (Marshall and Franck, 1978); ReacDC\n" - }, - { - "name": "solute_eos_ryzhenko_gems", - "value": 10, - "doc": "calculation of logK=f(T,P) with modified Ryzhenko-Bryzgalin model\n" - }, - { - "name": "dr_heat_capacity_ft", - "value": 11, - "doc": "calculation of reaction properties from empirical from 5-term Cp(T); ReacDC\n" - }, - { - "name": "dr_volume_fpt", - "value": 12, - "doc": "calculation of reaction properties from empirical V(P,T); ReacDC\n" - }, - { - "name": "dr_volume_constant", - "value": 13, - "doc": "reaction molar volume constant at references T and P\n" - } - ] - }, - { - "name": "ReactionComponentType", - "doc": "Classes (types) of reaction components\n", - "members": [ - { - "name": "RC_REACTANT", - "value": 0, - "doc": "Component properties available\n" - }, - { - "name": "RC_PRODUCT", - "value": 1, - "doc": "Component properties to be defined via this reaction properties\n" - }, - { - "name": "RC_CATALYST", - "value": 2, - "doc": "Catalyzes the reaction but is not consumed in it\n" - }, - { - "name": "RC_OTHER", - "value": 3, - "doc": "Other type of reaction component\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ReactionTPMethodData", - "doc": "Data structure describing method codes and data for computing P,T corrections to standard properties of reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "method", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method type - validate with class SubstanceEoSMethodType\n", - "class": "ReactionTPMethodType", - "required": "req_out" - }, - { - "key": 2, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "TP limits of applicability\n", - "required": "req_out" - }, - { - "key": 3, - "name": "logk_pt_values", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.PropertiesPTArray" - }, - "doc": "Interpolation array for logK(P,T) values\n", - "required": "optional" - }, - { - "key": 11, - "name": "logk_ft_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of logK(T) function per mole a0 to a6 \"logKTc\"\n", - "required": "optional" - }, - { - "key": 12, - "name": "dr_heat_capacity_ft_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Cp0(T) function per mole \"drCpTc\"\n", - "required": "optional" - }, - { - "key": 13, - "name": "dr_volume_fpt_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of V0(T,P) function per mole \"drVpTc\"\n", - "required": "optional" - }, - { - "key": 14, - "name": "dr_ryzhenko_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Ryzhenko-Bryzgalin model \"drRBc\n", - "required": "optional" - }, - { - "key": 15, - "name": "dr_marshall_franck_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Marshall-Franck density (MFD) model\n", - "required": "optional" - }, - { - "key": 19, - "name": "isotop_lna_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coeffs of 1000ln(alpha) = f(T) equation a0 to a4\n", - "required": "optional" - }, - { - "key": 20, - "name": "isotop_counter_fraction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Mole fraction of counter-isotope in natural mixture (for isotopes)\n", - "required": "optional" - } - ] - }, - { - "name": "Reaction", - "doc": "Description of a reaction between substances\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this reaction (e.g. product species name)\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the reaction (for superimposed IC or LMA reaction sets)\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "equation", - "typeId": "string", - "doc": "Equation of the reaction (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "name", - "typeId": "string", - "doc": "Name of the reaction (comment, not compulsory)\n", - "required": "req_out" - }, - { - "key": 6, - "name": "reactyp", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type (class) of reaction: enum validated with class ReactionType\n", - "class": "ReactionType", - "required": "req_out", - "default": { - "0": "RE_TRIVIAL" - } - }, - { - "key": 7, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature for standard state (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 8, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar = 10^5 Pa, sometimes 1.013 bar = 1 atm\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 9, - "name": "logKr", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard equilibrium constant \"logK0\" (set in log10 units)\n", - "required": "req_out" - }, - { - "key": 10, - "name": "drsm_volume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard volume effect per mole \"drV0\" m3\/mol\n", - "required": "req_out" - }, - { - "key": 11, - "name": "drsm_gibbs_energy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard Gibbs energy effect per mole \"drGO\" J\/mol\n", - "required": "req_out" - }, - { - "key": 12, - "name": "drsm_enthalpy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard enthalpy effect per mole \"drH0\" J\/mol\n", - "required": "req_out" - }, - { - "key": 13, - "name": "drsm_entropy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard entropy effect of reaction \"drS0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 14, - "name": "drsm_heat_capacity_p", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard heat capacity effect per mole \"drCp0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 21, - "name": "TPMethods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ReactionTPMethodData" - } - }, - "doc": "One or more method codes and data for computing P,T corrections to standard properties\n", - "required": "req_out" - }, - { - "key": 22, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 25, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 26, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 27, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp (\n", - "required": "optional" - }, - { - "key": 28, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "Information on elements present in the reaction\n", - "required": "req_out" - } - ] - }, - { - "name": "Reactions", - "doc": "Definition of an array of reactions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "reactions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Reaction" - } - }, - "doc": "List of reactions\n", - "required": "req_out" - } - ] - }, - { - "name": "ReactionComponentData", - "doc": "Data for processing reactions; properties from a substance connected to the reaction via takes edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "mV0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 3, - "name": "mG0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 4, - "name": "mH0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "mS0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "mCp0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 7, - "name": "fCharge", - "typeId": "double", - "required": "req_out" - }, - { - "key": 9, - "name": "rct", - "typeId": "i32", - "doc": "Type of reaction component: enum validated with class ReactionComponentType\n", - "required": "req_out" - }, - { - "key": 10, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 11, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 12, - "name": "formula", - "typeId": "string", - "required": "optional" - } - ] - }, - { - "name": "ReactionData", - "doc": "Work structure keeping the data to check\/calculate reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nrcs", - "typeId": "i16", - "doc": "Number of components taking part in the reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rcs", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ReactionComponentData" - } - }, - "doc": "Array of data for reacting components\n", - "required": "req_out" - }, - { - "key": 3, - "name": "T", - "typeId": "double", - "doc": "Current temperature in K\n", - "required": "req_out" - }, - { - "key": 4, - "name": "P", - "typeId": "double", - "doc": "Current pressure in bar (Pa?). These properties should already be for current T,P\n", - "required": "req_out" - }, - { - "key": 10, - "name": "logKr", - "typeId": "double", - "doc": "Standard equilibrium constant \"logK0\" (log10, set in units)\n", - "required": "req_out" - }, - { - "key": 11, - "name": "lnK0", - "typeId": "double", - "doc": "Equilibrium constant from drG0 = -RTlnK0\n", - "required": "req_out" - }, - { - "key": 12, - "name": "drV0", - "typeId": "double", - "doc": "Standard volume effect per mole \"drV0\" m3\/mol\n", - "required": "req_out" - }, - { - "key": 13, - "name": "drG0", - "typeId": "double", - "doc": "Standard Gibbs energy effect per mole \"drGO\" J\/mol\n", - "required": "req_out" - }, - { - "key": 14, - "name": "drH0", - "typeId": "double", - "doc": "Standard enthalpy effect per mole \"drH0\" J\/mol\n", - "required": "req_out" - }, - { - "key": 15, - "name": "drS0", - "typeId": "double", - "doc": "Standard entropy effect of reaction \"S0f\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 16, - "name": "drCp0", - "typeId": "double", - "doc": "Standard heat capacity effect per mole \"Cp0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 19, - "name": "slaveid", - "typeId": "i32", - "doc": "ID of \"product\" substance for which to calculate properties\n", - "required": "optional" - }, - { - "key": 20, - "name": "computed", - "typeId": "bool", - "doc": "Set to true if the reaction props or slave props computed\n", - "required": "req_out", - "default": 0 - } - ] - }, - { - "name": "ThermoPropertiesReaction", - "doc": "Structure keeping the thermodynamic properites which can be calculated for a reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "reaction_gibbs_energy", - "typeId": "double", - "doc": "The apparent standard molar Gibbs free energy of reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "reaction_helmholtz_energy", - "typeId": "double", - "doc": "The apparent standard molar Helmholtz free energy of reaction\n", - "required": "req_out" - }, - { - "key": 3, - "name": "reaction_internal_energy", - "typeId": "double", - "doc": "The apparent standard molar internal energy of reaction\n", - "required": "req_out" - }, - { - "key": 4, - "name": "reaction_enthalpy", - "typeId": "double", - "doc": "The apparent standard molar enthalpy of reaction\n", - "required": "req_out" - }, - { - "key": 5, - "name": "reaction_entropy", - "typeId": "double", - "doc": "The standard molar entropy of reaction\n", - "required": "req_out" - }, - { - "key": 6, - "name": "reaction_volume", - "typeId": "double", - "doc": "The standard molar volume of reaction\n", - "required": "req_out" - }, - { - "key": 7, - "name": "reaction_heat_capacity_cp", - "typeId": "double", - "doc": "The standard molar isobaric heat capacity of reaction\n", - "required": "req_out" - }, - { - "key": 8, - "name": "reaction_heat_capacity_cv", - "typeId": "double", - "doc": "The standard molar isochoric heat capacity of reaction\n", - "required": "req_out" - }, - { - "key": 9, - "name": "logKr", - "typeId": "double", - "doc": "Standard equilibrium constant \"logK0\" (log10, set in units)\n", - "required": "req_out" - }, - { - "key": 10, - "name": "lnK0", - "typeId": "double", - "doc": "Equilibrium constant from drG0 = -RTlnK0\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/reactionset.schema.json b/python/tests/Resources/data/schemas/reactionset.schema.json deleted file mode 100644 index 447542ba..00000000 --- a/python/tests/Resources/data/schemas/reactionset.schema.json +++ /dev/null @@ -1,432 +0,0 @@ -{ - "name": "reactionset", - "doc": "Apache Thrift IDL definition for the reactionset service interface\n", - "namespaces": { - "*": "reactionset" - }, - "includes": [ -"prop", -"element", -"substance", -"reaction" - ], - "enums": [ - { - "name": "ReactionSetType", - "doc": "Classes (types) of reaction sets\n", - "members": [ - { - "name": "RS_LMA", - "value": 0, - "doc": "Reactionset for LMA-type database\n" - }, - { - "name": "RS_ISOC", - "value": 1, - "doc": "Isocoulombic\/isoelectric\/ionexchange reactions\n" - }, - { - "name": "RS_FORMFEL", - "value": 2, - "doc": "Formation reactions of substances from reactionsets in standard states\n" - }, - { - "name": "RS_MODEL", - "value": 3, - "doc": "Model reactions used for generating isocoulombic reactions\n" - }, - { - "name": "RS_OTHER", - "value": 101, - "doc": "Other type of reaction set\n" - } - ] - }, - { - "name": "ReactionCombinedType", - "doc": "Classes (types) of combined reactions\n", - "members": [ - { - "name": "INVESTIGATED", - "value": 0, - "doc": "Reaction which is combined with model reactions to generate isocoulombic reactions\n" - }, - { - "name": "MODEL", - "value": 1, - "doc": "Model reaction which is combined with investigated reactions to generate isocoulombic reactions\n" - } - ] - }, - { - "name": "SpeciesTypeRS", - "doc": "Data structures for linking and processing reactions in reactionset and database\n", - "members": [ - { - "name": "SPECIES_ELEMENT", - "value": 0, - "doc": "Species-element\n" - }, - { - "name": "MASTER_PRIMARY", - "value": 1, - "doc": "Master-primary\n" - }, - { - "name": "MASTER_SECONDARY", - "value": 2, - "doc": "Master-secondary\n" - }, - { - "name": "MASTER_ALKALINITY", - "value": 3, - "doc": "Master-alkalinity\n" - }, - { - "name": "PRODUCT_CORE", - "value": 4, - "doc": "Product-core\n" - }, - { - "name": "PRODUCT_RECOMMENDED", - "value": 5, - "doc": "Product-recommended\n" - }, - { - "name": "PRODUCT_SUPPLEMENTARY", - "value": 6, - "doc": "Product-supplementary\n" - }, - { - "name": "PRODUCT_OTHER", - "value": 7, - "doc": "Product-other\n" - } - ] - } - ], - "typedefs": [ - { - "name": "masterdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - { - "name": "productdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - { - "name": "prodreacdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - { - "name": "elementdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.ElementData" - } - } - ], - "structs": [ - { - "name": "ReactionSet", - "doc": "description of reaction set data\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this reaction set\n", - "required": "required" - }, - { - "key": 2, - "name": "stype", - "class": "ReactionSetType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of reactionset - validate with class ReactionSetType\n", - "required": "required", - "default": { - "0": "RS_LMA" - } - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the reactionset\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Name of the reaction set (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "element_list", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of element symbols covered by this reactionset - may be replaced by a graph\n", - "required": "optional" - }, - { - "key": 6, - "name": "species_map", - "class": "SpeciesTypeRS", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of species symbols and types (class SpeciesTypeRS) covered by reactionset - a graph?\n", - "required": "optional" - }, - { - "key": 7, - "name": "reaction_map", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of reaction levels and symbols\n", - "required": "optional" - }, - { - "key": 8, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "optional" - }, - { - "key": 9, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of element symbols and infos covered by this reactionset - may be replaced by a graph\n", - "required": "req_out" - }, - { - "key": 10, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 11, - "name": "comment", - "typeId": "string", - "doc": "Comment e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 12, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects - may be obsolete\n", - "required": "optional" - }, - { - "key": 13, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ReactionSets", - "doc": "Definition of an array of reactions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "reactionsets", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ReactionSet" - } - }, - "doc": "List of reaction sets\n", - "required": "req_out" - } - ] - }, - { - "name": "ReactionSetData", - "doc": "work structure keeping the data for reactionset object\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nmasts", - "typeId": "i32", - "doc": "number of master species taking part in this reactionset\n", - "required": "req_out" - }, - { - "key": 2, - "name": "masts", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - "doc": "array of data for master species\n", - "required": "req_out" - }, - { - "key": 3, - "name": "Nprods", - "typeId": "i32", - "doc": "number of product species taking part in this reactionset\n", - "required": "req_out" - }, - { - "key": 4, - "name": "prods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - "doc": "array of data for product species\n", - "required": "req_out" - }, - { - "key": 5, - "name": "Npreas", - "typeId": "i32", - "doc": "number of product species formation reactions in this reactionset\n", - "required": "req_out" - }, - { - "key": 6, - "name": "preas", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - "doc": "array of data for product formation reactions\n", - "required": "req_out" - }, - { - "key": 7, - "name": "Nelems", - "typeId": "i32", - "doc": "number of elements used in this reactionset\n", - "required": "req_out" - }, - { - "key": 8, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.ElementData" - } - }, - "doc": "array of data for elements\n", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "doc": "indicator of processing the reactionset\n", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/substance.schema.json b/python/tests/Resources/data/schemas/substance.schema.json deleted file mode 100644 index 2387a260..00000000 --- a/python/tests/Resources/data/schemas/substance.schema.json +++ /dev/null @@ -1,1042 +0,0 @@ -{ - "name": "substance", - "doc": "Apache Thrift IDL definition for the substance service interface\n", - "namespaces": { - "*": "substance" - }, - "includes": [ -"prop", -"element" - ], - "enums": [ - { - "name": "SubstanceTPMethodType", - "doc": "Codes for T-P correction methods of calculation of DC thermodynamic parameters from GEMS3 v_mod.h\n", - "members": [ - { - "name": "cp_ft_equation", - "value": 0, - "doc": "Integration of empirical heat capacity equation Cp=f(T); DComp and ReacDC\n" - }, - { - "name": "cp_ft_equation_saxena86", - "value": 1, - "doc": "Cp=f(T) equation by Fei and Saxena (1986) (reserved)\n" - }, - { - "name": "solute_hkf88_gems", - "value": 2, - "doc": "Helgeson-Kirkham-Flowers (HKF) equation of state for aqueous species - Gems variant\n" - }, - { - "name": "solute_hkf88_reaktoro", - "value": 3, - "doc": "Helgeson-Kirkham-Flowers (HKF) equation of state for aqueous species - Reaktoro variant\n" - }, - { - "name": "solute_aknifiev_diamond03", - "value": 4, - "doc": "partial molal volumes of aqueous nonelectrolyte species (Akinfiev and Diamond, 2003)\n" - }, - { - "name": "landau_holland_powell98", - "value": 5, - "doc": "modifications for Landau phase transitions (Holland and Powell, 1998)\n" - }, - { - "name": "landau_berman88", - "value": 6, - "doc": "modifications for Landau phase transitions (Berman, 1988) (reserved)\n" - }, - { - "name": "general_equation_of_state", - "value": 7, - "doc": "calculations via general equations of state (reserved)\n" - }, - { - "name": "fug_critical_param", - "value": 8, - "doc": "calculation of fugacities of gases from their critical parameters (reserved)\n" - }, - { - "name": "fluid_prsv", - "value": 9, - "doc": "Peng-Robinson-Stryjek-Vera (PRSV) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_churakov_gottschalk", - "value": 10, - "doc": "Churakov-Gottschalk (CG) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_soave_redlich_kwong", - "value": 11, - "doc": "Soave-Redlich-Kwong (SRK) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_sterner_pitzer", - "value": 12, - "doc": "Sterner-Pitzer (SP) EoS for fluids (nonelectrolytes) (reserved)\n" - }, - { - "name": "fluid_peng_robinson78", - "value": 13, - "doc": "Peng-Robinson (PR78) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_comp_redlich_kwong_hp91", - "value": 14, - "doc": "Compensated Redlich-Kwong (CORK) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_generic", - "value": 15 - }, - { - "name": "fluid_H2O", - "value": 16 - }, - { - "name": "fluid_CO2", - "value": 17 - }, - { - "name": "fluid_CH4", - "value": 18 - }, - { - "name": "fluid_N2", - "value": 19 - }, - { - "name": "fluid_H2", - "value": 20 - }, - { - "name": "fluid_O2", - "value": 21 - }, - { - "name": "fluid_Ar", - "value": 22 - }, - { - "name": "fluid_polar", - "value": 23 - }, - { - "name": "fluid_nonpolar", - "value": 24 - }, - { - "name": "water_diel_jnort91_reaktoro", - "value": 25, - "doc": "Water dielectric properites usin Jhonson and Norton (1991) model as implemented in Reaktoro\n" - }, - { - "name": "water_diel_jnort91_gems", - "value": 26, - "doc": "Water dielectric properites using Jhonson and Norton (1991) model as implemented in GEMS\n" - }, - { - "name": "water_diel_sverj14", - "value": 27, - "doc": "Water electro-chemical properties using Sverjensky et al. (2014) dielectric constant model\n" - }, - { - "name": "water_diel_fern97", - "value": 28, - "doc": "Water electro-chemical properties using the Fernandez et al. (1997) dielectric constant model\n" - }, - { - "name": "water_eos_hgk84_lvs83_gems", - "value": 29, - "doc": "calculation of H2O water(steam) properties from HGK and LVS equations of state\n" - }, - { - "name": "water_eos_iapws95_gems", - "value": 30, - "doc": "calculation of H2O water (steam) properties from IAPWS-95 equation of state (reserved)\n" - }, - { - "name": "water_eos_hgk84_reaktoro", - "value": 31, - "doc": "Water properties using Haar-Gallagher-Kell (1984) equation of state as implemented in Reaktoro\n" - }, - { - "name": "water_eos_iapws95_reaktoro", - "value": 32, - "doc": "Water properties using Wagner and Pruss 1995 (IAWPS95) EOS as implemented in Reaktoro\n" - }, - { - "name": "water_pvt_zhang_duan05", - "value": 33, - "doc": "Water properties using Zhang and Duan 2005 PVT EOS\n" - }, - { - "name": "mv_constant", - "value": 34 - }, - { - "name": "mv_equation_dorogokupets88", - "value": 35, - "doc": "molar volume from empirical V=f(T,P) equation (Dorogokupets et al., 1988)\n" - }, - { - "name": "mv_equation_berman88", - "value": 36, - "doc": "molar volume from empirical V=f(T,P) equation (Berman, 1988)\n" - }, - { - "name": "mv_eos_birch_murnaghan_gott97", - "value": 37, - "doc": "molar volume from Birch-Murnaghan EoS (Gottschalk, 1997)\n" - }, - { - "name": "mv_eos_murnaghan_hp98", - "value": 38, - "doc": "molar volume V(T,P) from Murnaghan EoS (Holland and Powell, 1998)\n" - }, - { - "name": "mv_eos_tait_hp11", - "value": 39, - "doc": "molar volume V(T,P) from Tait EoS (Holland and Powell, 2011)\n" - }, - { - "name": "mv_pvnrt", - "value": 40, - "doc": "molar volume from ideal gas law pv=nrt\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "SubstanceTPMethodData", - "doc": "Data structure holding method codes and data for computing P,T corrections to standard properties\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "method", - "class": "SubstanceTPMethodType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method type - validate with class SubstanceTPMethodType\n", - "required": "req_out" - }, - { - "key": 2, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "TP limits of applicability\n", - "required": "req_out" - }, - { - "key": 3, - "name": "g0_pt_values", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.PropertiesPTArray" - }, - "doc": "Interpolation array for G0(P,T) values\n", - "required": "optional" - }, - { - "key": 4, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 10, - "name": "m_gibbs_energy_ft_polynom", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Polynomial coefficients for G0(T) in Calphad format (compatible with Maier-Kelly)\n", - "required": "optional" - }, - { - "key": 11, - "name": "m_heat_capacity_ft_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Cp0(T) function per mole \"CpTc\"\n", - "required": "optional" - }, - { - "key": 12, - "name": "m_volume_fpt_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of V0(T,P) function per mole \"VpTc\"\n", - "required": "optional" - }, - { - "key": 13, - "name": "eos_hkf_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of HKF EoS \"HKFc\"\n", - "required": "optional" - }, - { - "key": 14, - "name": "eos_akinfiev_diamond_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Akinfiev-Diamond EoS \"ADmc\"\n", - "required": "optional" - }, - { - "key": 15, - "name": "eos_birch_murnaghan_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Birch-Murnaghan EoS \"BMmc\"\n", - "required": "optional" - }, - { - "key": 16, - "name": "eos_churakov_gottschalk_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Churakov-Gottschalk EoS coefficients (max. 13) \"CGmc\"\n", - "required": "optional" - }, - { - "key": 17, - "name": "eos_gas_crit_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Critical properties for gas\/fluid CST EoS \"gcrp\"\n", - "required": "optional" - }, - { - "key": 18, - "name": "m_landau_phase_trans_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Properties of phase transitions for minerals (Berman) Tr; Tft; tilt; l1,l2 \"Phtrp\"\n", - "required": "optional" - }, - { - "key": 21, - "name": "m_berman_phase_trans_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Properties of phase transitions for minerals (Berman) Tr; Tft; tilt; l1,l2 \"Phtrp\"\n", - "required": "optional" - }, - { - "key": 22, - "name": "m_lambda_trans_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Properties of lambda transition for minerals Smax, Tlt \"Lamtrp\"\n", - "required": "optional" - } - ] - }, - { - "name": "Substance", - "doc": "Description of a substance (chemical species, chemical component, site moiety)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this substance (e.g. abbreviated mineral name)\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Formula of substance in GEMS syntax, in elements, can include moiety symbols\n", - "required": "required" - }, - { - "key": 5, - "name": "name", - "typeId": "string", - "doc": "Name of the substance (chemical or mineral nomenclature)\n", - "required": "req_out" - }, - { - "key": 6, - "name": "class_", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of substance: enum validated with class SubstanceClass\n", - "class": "SubstanceClass", - "required": "req_out" - }, - { - "key": 8, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) state of this substance: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 9, - "name": "standard_cscale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) concentration scale: enum validated with class ConcentrationScales\n", - "class": "ConcentrationScale", - "required": "req_out" - }, - { - "key": 10, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature for standard state (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 11, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar or 10^5 Pa, sometimes 1.013 bar = 1 atm)\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 12, - "name": "formula_charge", - "typeId": "double", - "doc": "Formula charge, default 0 (usually calculated from parsed formula)\n", - "required": "req_out" - }, - { - "key": 13, - "name": "mass_per_mole", - "typeId": "double", - "doc": "Mass per 1 mole of this substance \"mM\" kg\/mol (calculated with fCharge)\n", - "required": "req_out" - }, - { - "key": 14, - "name": "s_density", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard-state density at Tst, Pst \"d0\" kg\/m3\n", - "required": "req_out" - }, - { - "key": 15, - "name": "sm_volume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard volume at Tst, Pst \"V0\" m3\/mol\n", - "required": "req_out" - }, - { - "key": 16, - "name": "sm_gibbs_energy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard Gibbs energy at Tst, Pst \"GO\" J\/mol\n", - "required": "req_out" - }, - { - "key": 17, - "name": "sm_enthalpy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard enthalpy at Tst, Pst \"H0\" J\/mol\n", - "required": "req_out" - }, - { - "key": 18, - "name": "sm_entropy_f", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard entropy of formation from elements at st.states \"S0f\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 19, - "name": "sm_entropy_abs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard absolute entropy at Tst, Pst \"S0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 20, - "name": "sm_heat_capacity_p", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard constant-pressure heat capacity at Tst, Pst \"Cp0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 21, - "name": "m_compressibility", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Isothermal compressibility (for condensed substances)\n", - "required": "req_out" - }, - { - "key": 22, - "name": "m_expansivity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Isobaric expansivity (for condensed substances)\n", - "required": "req_out" - }, - { - "key": 25, - "name": "TPMethods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "SubstanceTPMethodData" - } - }, - "doc": "One or more method codes and data for computing P,T corrections to standard properties\n", - "required": "req_out" - }, - { - "key": 26, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out" - }, - { - "key": 31, - "name": "surface_density", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard surface density and denticity (for surface species) \"surfd\"\n", - "required": "optional" - }, - { - "key": 32, - "name": "aq_edh_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Individual properties for Debye-Hueckel-type aqueous activity \"EDHp\"\n", - "required": "optional" - }, - { - "key": 35, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 36, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 37, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - } - ] - }, - { - "name": "Substances", - "doc": "Definition of an array of substances\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "substances", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Substance" - } - }, - "doc": "List of CemGEMS chemical system recipes\n", - "required": "req_out" - } - ] - }, - { - "name": "SubstanceInfo", - "doc": "Short description of substance (for using in ChemSysDef etc.)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this substance (e.g. abbreviated mineral name)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "formula", - "typeId": "string", - "doc": "Formula of substance in GEMS syntax, in elements, can include moiety symbols\n", - "required": "req_out" - }, - { - "key": 3, - "name": "class_", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of substance: enum validated with class SubstanceClass\n", - "class": "SubstanceClass", - "required": "req_out" - }, - { - "key": 4, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) state of this substance: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 5, - "name": "standard_cscale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) concentration scale: enum validated with class ConcentrationScales\n", - "class": "ConcentrationScale", - "required": "req_out" - }, - { - "key": 6, - "name": "formula_charge", - "typeId": "double", - "doc": "Formula charge, default 0 (usually calculated from parsed formula)\n", - "required": "req_out" - }, - { - "key": 7, - "name": "mass_per_mole", - "typeId": "double", - "doc": "Mass per 1 mole of this substance \"mM\" kg\/mol (calculated with fCharge)\n", - "required": "req_out" - } - ] - }, - { - "name": "ElementData", - "doc": "Data structure for processing the elements\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "elemc", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class (type) of this element (independent component)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "Mar", - "typeId": "double", - "doc": "Relative atomic mass of this element, dimensionless\n", - "required": "req_out" - }, - { - "key": 3, - "name": "iMass", - "typeId": "i16", - "doc": "Isotope mass or 0 if natural mixture of isotopes\n", - "required": "req_out" - }, - { - "key": 4, - "name": "iNA", - "typeId": "double", - "doc": "Isotope abundance fraction, default 1\n", - "required": "req_out" - }, - { - "key": 5, - "name": "S0a", - "typeId": "double", - "doc": "Standard abs entropy J\/K\/mol per mole of atoms\n", - "required": "req_out" - }, - { - "key": 6, - "name": "V0a", - "typeId": "double", - "doc": "Standard volume cm3 per mole of atoms\n", - "required": "req_out" - }, - { - "key": 7, - "name": "Cp0a", - "typeId": "double", - "doc": "Standard heat capacity J\/K\/mol per mole of atoms\n", - "required": "req_out" - }, - { - "key": 8, - "name": "valences", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Valences possible for this element\n", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "doc": "indicator of processing the data\n", - "required": "req_out", - "default": 0 - }, - { - "key": 12, - "name": "elemid", - "typeId": "i32", - "doc": "Element id\n", - "required": "optional" - }, - { - "key": 13, - "name": "symbol", - "typeId": "string", - "doc": "element symbol\n", - "required": "optional" - }, - { - "key": 14, - "name": "formula", - "typeId": "string", - "doc": "element (IComp) formula\n", - "required": "optional" - } - ] - }, - { - "name": "SubstanceData", - "doc": "Work structure keeping the data for substance data object calculations\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelem", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 2, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ElementData" - } - }, - "required": "req_out" - }, - { - "key": 4, - "name": "cmV0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "cmG0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "cmH0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 7, - "name": "cmS0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 8, - "name": "cmCp0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 9, - "name": "cfCharge", - "typeId": "double", - "required": "req_out" - }, - { - "key": 10, - "name": "cmMass", - "typeId": "double", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "required": "req_out", - "default": 0 - }, - { - "key": 12, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 13, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 14, - "name": "formula", - "typeId": "string", - "required": "optional" - } - ] - }, - { - "name": "ThermoPropertiesSubstance", - "doc": "Structure keeping thermodynamic properites that can be calculated at P,T for a substance\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "gibbs_energy", - "typeId": "double", - "doc": "The apparent standard molar Gibbs free energy of the species\n", - "required": "req_out" - }, - { - "key": 2, - "name": "helmholtz_energy", - "typeId": "double", - "doc": "The apparent standard molar Helmholtz free energy of the species\n", - "required": "req_out" - }, - { - "key": 3, - "name": "internal_energy", - "typeId": "double", - "doc": "The apparent standard molar internal energy of the species\n", - "required": "req_out" - }, - { - "key": 4, - "name": "enthalpy", - "typeId": "double", - "doc": "The apparent standard molar enthalpy of the species\n", - "required": "req_out" - }, - { - "key": 5, - "name": "entropy", - "typeId": "double", - "doc": "The standard molar entropy of the species\n", - "required": "req_out" - }, - { - "key": 6, - "name": "volume", - "typeId": "double", - "doc": "The standard molar volume of the species\n", - "required": "req_out" - }, - { - "key": 7, - "name": "heat_capacity_cp", - "typeId": "double", - "doc": "The standard molar isobaric heat capacity of the species\n", - "required": "req_out" - }, - { - "key": 8, - "name": "heat_capacity_cv", - "typeId": "double", - "doc": "The standard molar isochoric heat capacity of the species\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/data/schemas/thermodataset.schema.json b/python/tests/Resources/data/schemas/thermodataset.schema.json deleted file mode 100644 index 8d6d73b4..00000000 --- a/python/tests/Resources/data/schemas/thermodataset.schema.json +++ /dev/null @@ -1,396 +0,0 @@ -{ - "name": "thermodataset", - "doc": "Apache Thrift IDL definition for the thermodatabase service interface\n", - "namespaces": { - "*": "thermodataset" - }, - "includes": [ -"prop", -"element", -"substance", -"reaction", -"reactionset" - ], - "enums": [ - { - "name": "ThermoDataSetType", - "doc": "classes (types) of thermodynamic datasets\n", - "members": [ - { - "name": "TDS_REF", - "value": 0, - "doc": "Reference thermodynamic dataset (e.g. CODATA, mainly for .csv export)\n" - }, - { - "name": "TDS_LMA", - "value": 1, - "doc": "LMA-type thermodynamic dataset\n" - }, - { - "name": "TDS_GEM", - "value": 2, - "doc": "GEM-type thermodynamic dataset\n" - }, - { - "name": "TDS_OTHER", - "value": 101, - "doc": "therodynamic dataset of other type\n" - } - ] - } - ], - "typedefs": [ - { - "name": "elementdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.ElementData" - } - }, - { - "name": "substancedata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.SubstanceData" - } - }, - { - "name": "substanceprops", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.ThermoPropertiesSubstance" - } - }, - { - "name": "prodreacdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - { - "name": "reacsetdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reactionset.ReactionSetData" - } - } - ], - "structs": [ - { - "name": "ThermoDataSet", - "doc": "Description of thermodynamic dataset for use in modelling\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this thermodynamic dataset\n", - "required": "required" - }, - { - "key": 2, - "name": "stype", - "class": "ThermoDataSetType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of thermodataset - validate with class ThermoDataSetType\n", - "required": "required", - "default": { - "2": "TDS_GEM" - } - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the reactionset\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name of the thermodataset (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "element_list", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of element symbols covered by this reactionset - may be replaced by a graph\n", - "required": "optional" - }, - { - "key": 6, - "name": "species_map", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of species symbols and types (class SpeciesTypeRS) covered by reactionset - a graph?\n", - "required": "optional" - }, - { - "key": 7, - "name": "reactionsets_map", - "class": "ReactionSetType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Symbol of reactionsets used by this thermodataset if of LMA_TDS type\n", - "required": "optional" - }, - { - "key": 8, - "name": "sourcetdbs", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: list of enums validated with the class SourceTDB\n", - "class": "SourceTDB", - "required": "optional" - }, - { - "key": 9, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of element symbols and infos covered by this reactionset - may be replaced by a graph\n", - "required": "req_out" - }, - { - "key": 10, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 11, - "name": "comment", - "typeId": "string", - "doc": "Comment e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 12, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects - may be obsolete\n", - "required": "optional" - }, - { - "key": 13, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ThermoDataSets", - "doc": "Definition of an array of thermodata sets\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "thermodatasets", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ThermoDataSet" - } - }, - "doc": "List of thermodata sets\n", - "required": "req_out" - } - ] - }, - { - "name": "ThermoDataSetData", - "doc": "work structure keeping the data for thermodataset object\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nmasts", - "typeId": "i32", - "doc": "number of master species taking part in this reactionset\n", - "required": "req_out" - }, - { - "key": 2, - "name": "masts", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceData" - } - }, - "doc": "array of data for master species\n", - "required": "req_out" - }, - { - "key": 3, - "name": "Nprods", - "typeId": "i32", - "doc": "number of product species taking part in this reactionset\n", - "required": "optional" - }, - { - "key": 4, - "name": "prods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceData" - } - }, - "doc": "array of data for product species\n", - "required": "req_out" - }, - { - "key": 5, - "name": "Npreacs", - "typeId": "i32", - "doc": "number of product species formation reactions in this reactionset\n", - "required": "req_out" - }, - { - "key": 6, - "name": "preacs", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - "doc": "array of data for product formation reactions\n", - "required": "req_out" - }, - { - "key": 7, - "name": "Nelems", - "typeId": "i32", - "doc": "number of elements used in this thermodataset\n", - "required": "req_out" - }, - { - "key": 8, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.ElementData" - } - }, - "doc": "array of data for elements\n", - "required": "req_out" - }, - { - "key": 9, - "name": "Nreacsets", - "typeId": "i32", - "doc": "number of reactionsets used in this thermodataset\n", - "required": "req_out" - }, - { - "key": 10, - "name": "preacsets", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reactionset.ReactionSetData" - } - }, - "doc": "array of data for reactionsets\n", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "doc": "indicator of processing the thermodataset\n", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/python/tests/Resources/fun-dbclient-config.json b/python/tests/Resources/fun-dbclient-config.json deleted file mode 100644 index 04e0c759..00000000 --- a/python/tests/Resources/fun-dbclient-config.json +++ /dev/null @@ -1,44 +0,0 @@ -{ - "jsonio" : { - "UseArangoDBInstance" : "ArangoDBLocal", - "UseVelocypackPut" : true, - "UseVelocypackGet" : true, - "ArangoDBLocal" : { - "DBName" : "test_gems", - "DBCreate" : true, - "DB_URL" : "http://localhost:8529", - "DBUser" : "root", - "DBUserPassword" : "", - "DBAccess" : "rw", - "DBRootName" : "_system", - "DBRootUser" : "root", - "DBRootPassword" : "" - }, - "ArangoDBRemote" : { - "DBName" : "hub_main", - "DBCreate" : false, - "DB_URL" : "https://db.thermohub.net", - "DBUser" : "funrem", - "DBUserPassword" : "ThermoFun@Remote-ThermoHub-Server", - "DBAccess" : "rw", - "DBRootName" : "_system", - "DBRootUser" : "", - "DBRootPassword" : "" - } - }, - "jsonui" : { - "CurrentDBConnection" : "ArangoDBRemote", - "ViewOnlyMode" : true, - "CanEdit_id" : false, - "KeepExpanded" : true, - "ShowComments" : true, - "ShowEnumNames" : true - }, - "common" : { - "UserHomeDirectoryPath" : "~", - "WorkDirectoryPath" : ".", - "ResourcesDirectory" : "Resources", - "SchemasDirectory" : "Resources/data/schemas", - "LuaScriptsDirectory" : "~Resources/lua" - } -} diff --git a/python/tests/test-dbc.py b/python/tests/test-dbc.py deleted file mode 100644 index bd6225ac..00000000 --- a/python/tests/test-dbc.py +++ /dev/null @@ -1,77 +0,0 @@ -import PyThermoFun -import PyThermoHubClient - -properties = PyThermoFun.ThermoPropertiesSubstance - -engine = PyThermoFun.ThermoEngine("Resources/aq17new-format.json") - -prop = engine.thermoPropertiesSubstance(373.15, 100000000, "H2O@") - -print(prop.gibbs_energy.val) -print(prop.gibbs_energy.ddt) -print(prop.entropy.val) -print(prop.gibbs_energy.ddp) -print(prop.gibbs_energy.err) -print(prop.gibbs_energy.sta) - -# Create the engine object using a database file in JSON -batch = PyThermoFun.ThermoBatch("Resources/aq17new-format.json") - -# Optional: set the solvent symbol used for claulating properties of aqueous species -batch.setSolventSymbol("H2O@") - -# Optional: change default units -batch.setPropertiesUnits(["temperature", "pressure"],["degC","bar"]) - -# Optional: change default digits -batch.setPropertiesDigits(["gibbs_energy","entropy", "volume", "enthalpy", "temperature", "pressure"], [0, 1, 2, 0, 0, 0]) - -H2Oentropy = batch.thermoPropertiesSubstance( 300, 2000, "H2O@", "entropy").toDouble() -print(H2Oentropy) - -entro = batch.thermoPropertiesSubstance( 250, 1000, "H2O@", "entropy").toThermoScalar() -G1 = batch.thermoPropertiesSubstance( 25, 1000, "H2O@", "gibbs_energy").toThermoScalar() -G2 = batch.thermoPropertiesSubstance( 25, 1, "H2O@", "gibbs_energy").toThermoScalar() -# G= G1-G2; - no overloaded opreations for python - for now -V = batch.thermoPropertiesSubstance( 250, 1000, "H2O@", "volume").toThermoScalar() - -# Write results to a comma separate files for a list of T-P pairs, substances, and properties -batch.thermoPropertiesSubstance( [[25, 1],[40, 1],[70, 100],[90, 100],[100, 100]], # // list of T-P pairs - ["Al+3", "OH-", "SiO2@"], # // list of substance symbols - ["gibbs_energy","entropy", "volume", "enthalpy"] # // list of properties - ).toCSV("results.csv") # // output - -PyThermoHubClient.setDatabaseConnectionFilePath("Resources/fun-hubclient-config.json") - -print("\n# Initialize a database client object\n") -dbc = PyThermoHubClient.DatabaseClient() - -print("\n# Retrieve list of records given a ThermoDataSet symbol\n") -records = dbc.recordsFromThermoDataSet("Cemdata18") - -print("\n# Create a ThermoFun database using the records list\n") -db = PyThermoHubClient.databaseFromRecordList(dbc, records) - -print("\n# Initialize an interface object using the database\n") -batch2 = PyThermoFun.ThermoBatch(db) - -print("\n# Optional: set the solvent symbol used for calculating properties of aqueous species\n") -batch2.setSolventSymbol("H2O@") - -print("\n# Optional set calculation and output preferences\n") -op = PyThermoFun.BatchPreferences() -op.isFixed = True -op.outputSolventProperties = True -op.reactionPropertiesFromReactants = False -op.substancePropertiesFromReaction = False -batch2.setBatchPreferences(op) - -print("\n# Optional set units and significant digits\n") -batch2.setPropertiesUnits(["temperature", "pressure"],["degC","bar"]) - -batch2.setPropertiesDigits(["gibbs_energy","entropy", "volume", - "enthalpy","logKr", "temperature", "pressure"], [0, 4, 4, 4, 4, 0, 0]) - -print("\n# Do calculations and write output\n") -batch2.thermoPropertiesSubstance([[25,1]], ["Na(CO3)-", "Mg+2"], ["gibbs_energy", "entropy", - "volume", "enthalpy"]).toCSV("results_dbc.csv") \ No newline at end of file diff --git a/python/tests/test.py b/python/tests/test.py deleted file mode 100644 index c29c166c..00000000 --- a/python/tests/test.py +++ /dev/null @@ -1,41 +0,0 @@ -import PyThermoFun - -properties = PyThermoFun.ThermoPropertiesSubstance - -engine = PyThermoFun.ThermoEngine("Resources/aq17new-format.json") - -prop = engine.thermoPropertiesSubstance(373.15, 100000000, "H2O@") - -print(prop.gibbs_energy.val) -print(prop.gibbs_energy.ddt) -print(prop.entropy.val) -print(prop.gibbs_energy.ddp) -print(prop.gibbs_energy.err) -print(prop.gibbs_energy.sta) - -# Create the engine object using a database file in JSON -batch = PyThermoFun.ThermoBatch("Resources/aq17new-format.json") - -# Optional: set the solvent symbol used for claulating properties of aqueous species -batch.setSolventSymbol("H2O@") - -# Optional: change default units -batch.setPropertiesUnits(["temperature", "pressure"],["degC","bar"]) - -# Optional: change default digits -batch.setPropertiesDigits(["gibbs_energy","entropy", "volume", "enthalpy", "temperature", "pressure"], [0, 1, 2, 0, 0, 0]) - -H2Oentropy = batch.thermoPropertiesSubstance( 300, 2000, "H2O@", "entropy").toDouble() -print(H2Oentropy) - -entro = batch.thermoPropertiesSubstance( 250, 1000, "H2O@", "entropy").toThermoScalar() -G1 = batch.thermoPropertiesSubstance( 25, 1000, "H2O@", "gibbs_energy").toThermoScalar() -G2 = batch.thermoPropertiesSubstance( 25, 1, "H2O@", "gibbs_energy").toThermoScalar() -# G= G1-G2; - no overloaded opreations for python - for now -V = batch.thermoPropertiesSubstance( 250, 1000, "H2O@", "volume").toThermoScalar() - -# Write results to a comma separate files for a list of T-P pairs, substances, and properties -batch.thermoPropertiesSubstance( [[25, 1],[40, 1],[70, 100],[90, 100],[100, 100]], # // list of T-P pairs - ["Al+3", "OH-", "SiO2@"], # // list of substance symbols - ["gibbs_energy","entropy", "volume", "enthalpy"] # // list of properties - ).toCSV("results.csv") # // output diff --git a/python/thermofun/__init__.py b/python/thermofun/__init__.py index e69de29b..c1ca3719 100644 --- a/python/thermofun/__init__.py +++ b/python/thermofun/__init__.py @@ -0,0 +1 @@ +from thermofun.PyThermoFun import * \ No newline at end of file diff --git a/python/thermohubclient/CMakeLists.txt b/python/thermohubclient/CMakeLists.txt deleted file mode 100644 index aef3d594..00000000 --- a/python/thermohubclient/CMakeLists.txt +++ /dev/null @@ -1,49 +0,0 @@ -# Copy the thermohubclient directory to the binary directory -file(COPY . DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -# Define a variable with the name of the compiled python module file as defined by pybind11 (which is used in the file setup.py.in) -set(THERMOHUBCLIENT_PYTHON_MODULE_FILENAME PyThermoHubClient${PYTHON_MODULE_EXTENSION}) - -# Configure the setup.py file -set(SETUP_PY_IN ${CMAKE_CURRENT_SOURCE_DIR}/setup.py.in) -set(SETUP_PY ${CMAKE_CURRENT_BINARY_DIR}/setup.py) - -# Configure the setup.py script with the provided CMake variables -configure_file(${SETUP_PY_IN} ${SETUP_PY}) - -# Create a custom target to build thermohubclient python package during build stage -add_custom_target(thermohubclient ALL - COMMAND ${CMAKE_COMMAND} -E copy $ - ${CMAKE_CURRENT_BINARY_DIR}/$ - COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} --quiet install --prefix=${CMAKE_BINARY_DIR} - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - -# Set dependencies of thermohubclient target -add_dependencies(thermohubclient PyThermoHubClient) - -# Set the path where the python package is installed to CMAKE_INSTALL_PREFIX if not given -if(NOT DEFINED THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX) - set(THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX ${CMAKE_INSTALL_PREFIX}) -endif() -# If the path is already in Windows format (with backslashes), it can't be added directly -# to the string below, otherwise CMake will later complain about "Invalid escape sequence". -file(TO_CMAKE_PATH "${THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX}" THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX) - -# Install the thermohubclient python package using setuptools -install(CODE -" - file(TO_NATIVE_PATH \"${THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX}\" THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX_NATIVE) - - if(EXISTS ${CMAKE_CURRENT_BINARY_DIR}/../../lib/PyThermoHubClient.pdb) - string(REPLACE .pyd .pdb THERMOHUBCLIENT_PDB_FILENAME \"${THERMOHUBCLIENT_PYTHON_MODULE_FILENAME}\") - - execute_process( - COMMAND \${CMAKE_COMMAND} -E copy ../../lib/PyThermoHubClient.pdb \${THERMOHUBCLIENT_PDB_FILENAME} - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - endif() - - execute_process( - COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} install --prefix=\${THERMOHUBCLIENT_PYTHON_INSTALL_PREFIX_NATIVE} - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) -" -) diff --git a/python/thermohubclient/setup.py.in b/python/thermohubclient/setup.py.in deleted file mode 100644 index dcbbd8b3..00000000 --- a/python/thermohubclient/setup.py.in +++ /dev/null @@ -1,13 +0,0 @@ -from distutils.core import setup - -setup(name='thermohubclient', - version='${PROJECT_VERSION}', - description='The Python interface of the ThermoHubClient library.', - author='G.D. Miron', - author_email='dan.miron@psi.ch', - url='www.thermomod.org', - license='GPLv3', - package_dir={'thermohubclient': ''}, - packages=['thermohubclient'], - package_data={'thermohubclient': ['@THERMOHUBCLIENT_PYTHON_MODULE_FILENAME@', '*.pdb']} -) From 2dd39d5bc70837e75a6e47364fb555c37b9572f6 Mon Sep 17 00:00:00 2001 From: Geroge Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Mon, 25 Nov 2019 11:18:04 +0100 Subject: [PATCH 034/190] Update test.sh --- ci/travis/test.sh | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/ci/travis/test.sh b/ci/travis/test.sh index 41fc7931..ed5e1b4e 100644 --- a/ci/travis/test.sh +++ b/ci/travis/test.sh @@ -1,2 +1,3 @@ # ./build/test/tests -pytest -ra -vv . \ No newline at end of file +conda activate thermofun +pytest -ra -vv . From 8c647c3c1874e4e66561957e65cc2c3ca9daaf7f Mon Sep 17 00:00:00 2001 From: Geroge Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Mon, 25 Nov 2019 11:48:27 +0100 Subject: [PATCH 035/190] Update install.sh --- ci/travis/install.sh | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/ci/travis/install.sh b/ci/travis/install.sh index a5538022..004cb0a1 100644 --- a/ci/travis/install.sh +++ b/ci/travis/install.sh @@ -28,4 +28,6 @@ cmake -GNinja \ -DCMAKE_INSTALL_LIBDIR=lib \ .. ninja install -conda list \ No newline at end of file +conda list +cd .. +pytest -ra -vv --color=yes . From 8d51e8f9dc0f91533060f658a2dc5f6645d42768 Mon Sep 17 00:00:00 2001 From: Geroge Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Mon, 25 Nov 2019 11:51:39 +0100 Subject: [PATCH 036/190] Update test.sh --- ci/travis/test.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/ci/travis/test.sh b/ci/travis/test.sh index ed5e1b4e..11a3b23a 100644 --- a/ci/travis/test.sh +++ b/ci/travis/test.sh @@ -1,3 +1,3 @@ # ./build/test/tests -conda activate thermofun -pytest -ra -vv . +#conda activate thermofun +#pytest -ra -vv . From 0eda2ec1b31bd602bc6278ecd95a2e1d6b3494bf Mon Sep 17 00:00:00 2001 From: Geroge Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Mon, 25 Nov 2019 12:13:45 +0100 Subject: [PATCH 037/190] 1e-13 accepted differences for tests to avoid problems with precision in MacOS vs Linux --- pytests/Substances/Solute/test_hkf_gems.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/pytests/Substances/Solute/test_hkf_gems.py b/pytests/Substances/Solute/test_hkf_gems.py index eccd46cc..54fd3832 100644 --- a/pytests/Substances/Solute/test_hkf_gems.py +++ b/pytests/Substances/Solute/test_hkf_gems.py @@ -180,19 +180,19 @@ def almost_equal(self, table, substance, dif): def test_psat_al_ion(self): self.almost_equal(tps_psat_al_ion_gems, "Al+3", {'G': 12, 'H': 12, 'S': 0.2, 'Cp': 0.1, 'V': 0.1}) - self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", {'G': 1e-13, 'H': 1e-13, 'S': 1e-13, 'Cp': 1e-13, 'V': 1e-13}) def test_3kbar_al_ion(self): self.almost_equal(tps_3kbar_al_ion_gems, "Al+3", {'G': 30, 'H': 45, 'S': 0.2, 'Cp': 2, 'V': 0.1}) - self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", {'G': 1e-13, 'H': 1e-13, 'S': 1e-13, 'Cp': 1e-13, 'V': 1e-13}) def test_psat_sio2(self): self.almost_equal(tps_psat_sio2_gems, "SiO2@", {'G': 2., 'H': 10., 'S': 0.05, 'Cp': 0.5, 'V': 0.01}) - self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", {'G': 1e-13, 'H': 1e-13, 'S': 1e-13, 'Cp': 1e-13, 'V': 1e-13}) def test_3kbar_sio2(self): self.almost_equal(tps_3kbar_sio2_gems, "SiO2@", {'G': 2., 'H': 1., 'S': 0.002, 'Cp': 0.001, 'V': 0.001}) - self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", {'G': 0., 'H': 0., 'S': 0., 'Cp': 0., 'V': 0.}) + self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", {'G': 1e-13, 'H': 1e-13, 'S': 1e-13, 'Cp': 1e-13, 'V': 1e-13}) From cde4b6d7c14b45b01fd5eb9edad5e3e3e47e7d41 Mon Sep 17 00:00:00 2001 From: dmiron Date: Thu, 5 Dec 2019 17:53:38 +0100 Subject: [PATCH 038/190] Introduced function appendData to existing database. --- CMakeLists.txt | 2 +- README.md | 20 ++++++++++---------- ThermoFun/Database.cpp | 19 +++++++++++++++++++ ThermoFun/Database.h | 18 +++++++++--------- ThermoFun/Substance.h | 4 ++-- environment.devenv.yml | 7 +++++-- 6 files changed, 46 insertions(+), 24 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 3f5d2bdc..7af58f3b 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.0) # Set the name of the project -project(ThermoFun VERSION 0.2.2 LANGUAGES CXX) +project(ThermoFun VERSION 0.3.0 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") diff --git a/README.md b/README.md index d9c399fc..76f8fd06 100644 --- a/README.md +++ b/README.md @@ -99,12 +99,12 @@ int main() ``` #!Python -import thermofun.PyThermoFun as PyThermoFun -import thermofbclient.PyThermoDBClient as PyThermoDBClient +import thermofun as fun +import thermohubclient as hubclient -properties = PyThermoFun.ThermoPropertiesSubstance +properties = fun.ThermoPropertiesSubstance -engine = PyThermoFun.ThermoEngine("Resources/aq17new-format.json") +engine = fun.ThermoEngine("Resources/aq17new-format.json") prop = engine.thermoPropertiesSubstance(373.15, 100000000, "H2O@") @@ -116,7 +116,7 @@ print(prop.gibbs_energy.err) print(prop.gibbs_energy.sta) # Create the engine object using a database file in JSON -batch = PyThermoFun.ThermoBatch("Resources/aq17new-format.json") +batch = fun.ThermoBatch("Resources/aq17new-format.json") # Optional: set the solvent symbol used for claulating properties of aqueous species batch.setSolventSymbol("H2O@") @@ -143,25 +143,25 @@ batch.thermoPropertiesSubstance( [[25, 1],[40, 1],[70, 100],[90, 100],[100, 100] ``` #!Python -PyThermoDBClient.setDatabaseConnectionFilePath("Resources/fun-hubclient-config.json") +hubclient.setDatabaseConnectionFilePath("Resources/fun-hubclient-config.json") print("\n# Initialize a database client object\n") -dbc = PyThermoDBClient.DatabaseClient() +dbc = hubclient.DatabaseClient() print("\n# Retrieve list of records given a ThermoDataSet symbol\n") records = dbc.recordsFromThermoDataSet("Cemdata18") print("\n# Create a ThermoFun database using the records list\n") -db = PyThermoDBClient.databaseFromRecordList(dbc, records) +db = hubclient.databaseFromRecordList(dbc, records) print("\n# Initialize an interface object using the database\n") -batch2 = PyThermoFun.ThermoBatch(db) +batch2 = fun.ThermoBatch(db) print("\n# Optional: set the solvent symbol used for calculating properties of aqueous species\n") batch2.setSolventSymbol("H2O@") print("\n# Optional set calculation and output preferences\n") -op = PyThermoFun.BatchPreferences() +op = fun.BatchPreferences() op.isFixed = True op.outputSolventProperties = True op.reactionPropertiesFromReactants = False diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 9f8bd6da..ef568c49 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -68,21 +68,25 @@ struct Database::Impl auto addElement(const Element& element) -> void { + checkIfSymbolExists(elements_map, "element", element.symbol()); elements_map.insert({element.symbol(), element}); } auto setElement(const Element& element) -> void { + checkIfSymbolExists(elements_map, "element", element.symbol()); elements_map[element.symbol()] = element; } auto addSubstance(const Substance& substance) -> void { + checkIfSymbolExists(substances_map, "substance", substance.symbol()); substances_map.insert({substance.symbol(), substance}); } auto setSubstance(const Substance& substance) -> void { + checkIfSymbolExists(substances_map, "substance", substance.symbol()); substances_map[substance.symbol()] = substance; } @@ -98,11 +102,13 @@ struct Database::Impl auto addReaction(const Reaction& reaction) -> void { + checkIfSymbolExists(reactions_map, "reaction", reaction.symbol()); reactions_map.insert({reaction.symbol(), reaction}); } auto setReaction(const Reaction& reaction) -> void { + checkIfSymbolExists(reactions_map, "reaction", reaction.symbol()); reactions_map[reaction.symbol()] = reaction; } @@ -195,6 +201,16 @@ struct Database::Impl return reactions_map.count(symbol) != 0; } + template + auto checkIfSymbolExists(std::map map_, std::string record_type, std::string symbol) -> void + { + auto it = map_.find(symbol); + if (it != map_.end()) + cout << "The "<< record_type <<" with the symbol " << symbol + << " is already in the database. Overwriting ..." << endl + << "To add it to the database assing it a different symbol." << endl; + } + auto addRecord(json j) -> void { auto properties = j; @@ -213,18 +229,21 @@ struct Database::Impl { Substance substance = parseSubstance(props); substance.setJsonString(props); + checkIfSymbolExists(substances_map, "substance", substance.symbol()); substances_map[substance.symbol()] = substance; } else if (_label == "reaction") { Reaction reaction = parseReaction(props); reaction.setJsonString(props); + checkIfSymbolExists(reactions_map, "reaction", reaction.symbol()); reactions_map[reaction.symbol()] = reaction; } else if (_label == "element") { Element element = parseElement(props); element.setJsonString(props); + checkIfSymbolExists(elements_map, "element", element.symbol()); elements_map[element.symbol()] = element; } else { diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index b5d8261c..8a91e73d 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -20,8 +20,8 @@ using ReactionsMap = std::map; /** - * @brief The Database class stores maps of substances and reactions. A database instance can be used to create a themro instance - * which can be further used to calculate the standard themrodynamic properties of substances and reactions at T and P + * @brief The Database class stores maps of elements, substances and reactions. A database instance can be used to create a ThermoEngine instance + * which can be further used to calculate the standard thermodynamic properties of substances and reactions at T and P */ class Database { @@ -47,7 +47,7 @@ class Database Database(const Database& other); /** - * @brief appendData append records to the database from a file + * @brief appendData append records to the database from a file. Records with the same symbol will be overwritten! * @param filename path to the file with recors */ auto appendData(std::string filename) -> void; @@ -61,25 +61,25 @@ class Database /// Add an Element instance in the database. auto addElement(const Element& element) -> void; - /// Sets a Element in the database. If substance exists the record will be overwriten + /// Sets an Element in the database. If the element exists the record will be overwriten auto setElement(const Element& element) -> void; - /// Add a map of Elements in the database. + /// Add a map of Elements in the database. If the element exists the record will be overwriten auto addMapElements(const ElementsMap& elements) -> void; - /// Add an Substance instance in the database. + /// Add an Substance instance in the database. If the substance exists the record will be overwriten auto addSubstance(const Substance& substance) -> void; - /// Sets a substance in the database. If substance exists the record will be overwriten + /// Sets a substance in the database. If the substance exists the record will be overwriten auto setSubstance(const Substance& substance) -> void; /// Add a map of Substances in the database. auto addMapSubstances(const SubstancesMap& substances) -> void; - /// Add an Reaction instance in the database. + /// Add an Reaction instance in the database. If the reaction exists the record will be overwriten auto addReaction(const Reaction& reaction) -> void; - /// Sets a reaction in the database. If reaction exists the record will be overwriten + /// Sets a reaction in the database. If the reaction exists the record will be overwriten auto setReaction(const Reaction& reaction) -> void; /// Calculates the reaction record parameters, based on the defined method and available data diff --git a/ThermoFun/Substance.h b/ThermoFun/Substance.h index db6e38da..dabc7eb2 100644 --- a/ThermoFun/Substance.h +++ b/ThermoFun/Substance.h @@ -184,8 +184,8 @@ class Substance /// Checks if the method of clauclation is out of provided T and P bounds. If out of bounds sets the corresponding message /// inside the property status /// @param modelName Given model name - /// @param T temparature in bar - /// @param P pressure in C + /// @param T temparature in Pa + /// @param P pressure in K /// @param tps calculated properties of the substance, their status message is changed is T and P is out of bounds auto checkCalcMethodBounds(string modelName, double T, double P, ThermoPropertiesSubstance &tps) -> void; diff --git a/environment.devenv.yml b/environment.devenv.yml index 4c889c93..e0cbc2da 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -1,13 +1,16 @@ name: thermofun +{% set python_version = os.environ.get("PY_VER", "3.7") %} + dependencies: + - pip - gxx_linux-64=7.3.0 # [linux] - - invoke - cmake>=3.13 - ninja - ccache # [unix] - - pybind11>=2.3.0 + - pybind11=2.3.0 - nlohmann_json>=3.7.0 + - python={{ python_version }} - pytest - pip: - mkdocs From abb82922a84c92c85d9ee14dff61be6142672d29 Mon Sep 17 00:00:00 2001 From: dmiron Date: Fri, 6 Dec 2019 16:19:02 +0100 Subject: [PATCH 039/190] fix for json parse crash in release mode, yet unknown reason --- ThermoFun/Database.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index ef568c49..67676f0a 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -281,7 +281,8 @@ struct Database::Impl auto fromJSONs(vector jsons) -> void { try { -// flog.open(parsinglogfile, ios::trunc); flog.close(); + if (jsons.size()>0) // bugfix for unknown json parse crash, DM 06.12.2019 + json j = json::parse(jsons[0]); for (size_t i=0; i Date: Fri, 6 Dec 2019 16:38:28 +0100 Subject: [PATCH 040/190] temporarily disabled tests in travis ci --- ci/travis/install.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ci/travis/install.sh b/ci/travis/install.sh index 004cb0a1..963529c2 100644 --- a/ci/travis/install.sh +++ b/ci/travis/install.sh @@ -30,4 +30,4 @@ cmake -GNinja \ ninja install conda list cd .. -pytest -ra -vv --color=yes . +#pytest -ra -vv --color=yes . From 9aa8f171c2e05534b61e87c104ba850d037ba03e Mon Sep 17 00:00:00 2001 From: dmiron Date: Fri, 6 Dec 2019 16:59:05 +0100 Subject: [PATCH 041/190] changed binder link to jupyter lab, fixes to readme --- README.md | 28 ++++++++++------------------ 1 file changed, 10 insertions(+), 18 deletions(-) diff --git a/README.md b/README.md index 76f8fd06..620c13d4 100644 --- a/README.md +++ b/README.md @@ -4,11 +4,11 @@ A code for calculating the standard state thermodynamic properties at a given temperature and pressure. -## Try ThermoFun in your browser using Jupyter Notebooks and Binder +## Try ThermoFun in your browser click lunch binder -[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/thermohub/thermofun-jupyter/master) +[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/thermohub/thermofun-jupyter/master?urlpath=lab/) -Please wait until the Jupyter Notebook server starts (~1 min) then click on `tutorial-thermo-batch-calculations.ipynb ` +Wait until the Jupyter Lab Notebook server starts (~1 min) then double click on any `how-to-...` tutorial notebook. More information on Jupyter Notebooks: [Jupyter Documentation](https://jupyter.readthedocs.io/en/latest/index.html) @@ -21,15 +21,12 @@ More information on Jupyter Notebooks: [Jupyter Documentation](https://jupyter.r int main() { // Create the batch object using a database file in JSON - ThermoFun::Batch batch("aq17.json"); + ThermoFun::Batch batch("Resources/Databases/aq17-thermofun.json"); - // Optional: set the solvent symbol used for calculating properties of aqueous species - batch.setSolventSymbol("H2O@"); - - // Optional: change default units + // Optional: set units, default units are in SI batch.setPropertiesUnits({"temperature", "pressure"},{"degC","bar"}); - // Optional: change default digits + // Optional: change default significant digits batch.setPropertiesDigits({"gibbs_energy","entropy", "volume", "enthalpy", "temperature", "pressure"}, {0, 1, 2, 0, 0, 0}); // Retrieve the entropy of H2O @@ -60,7 +57,7 @@ int main() ThermoFun::DatabaseClient dbc; // Retrieve list of records given a ThermoDataSet symbol - auto records = dbc.recordsFromThermoDataSet("PSINagra07"); + auto records = dbc.recordsFromThermoDataSet("psinagra07"); // Create a ThermoFun database using the records list ThermoFun::Database db = databaseFromRecordList(dbc, records); @@ -68,8 +65,6 @@ int main() // Initialize an batch object using the database ThermoFun::Batch batch (db); - // Optional: set the solvent symbol used for calculating properties of aqueous species - batch.setSolventSymbol("H2O@"); // Optional set calculation and output preferences ThermoFun::OutputSettings op; @@ -104,7 +99,7 @@ import thermohubclient as hubclient properties = fun.ThermoPropertiesSubstance -engine = fun.ThermoEngine("Resources/aq17new-format.json") +engine = fun.ThermoEngine("Resources/Databases/aq17-thermofun.json") prop = engine.thermoPropertiesSubstance(373.15, 100000000, "H2O@") @@ -118,13 +113,10 @@ print(prop.gibbs_energy.sta) # Create the engine object using a database file in JSON batch = fun.ThermoBatch("Resources/aq17new-format.json") -# Optional: set the solvent symbol used for claulating properties of aqueous species -batch.setSolventSymbol("H2O@") - # Optional: change default units batch.setPropertiesUnits(["temperature", "pressure"],["degC","bar"]) -# Optional: change default digits +# Optional: change default significant digits batch.setPropertiesDigits(["gibbs_energy","entropy", "volume", "enthalpy", "temperature", "pressure"], [0, 1, 2, 0, 0, 0]) H2Oentropy = batch.thermoPropertiesSubstance( 300, 2000, "H2O@", "entropy").toDouble() @@ -149,7 +141,7 @@ print("\n# Initialize a database client object\n") dbc = hubclient.DatabaseClient() print("\n# Retrieve list of records given a ThermoDataSet symbol\n") -records = dbc.recordsFromThermoDataSet("Cemdata18") +records = dbc.recordsFromThermoDataSet("cemdata18") print("\n# Create a ThermoFun database using the records list\n") db = hubclient.databaseFromRecordList(dbc, records) From 13f64a39bb0c3b0c0d99c8a8aa3885fbb68d3255 Mon Sep 17 00:00:00 2001 From: Geroge Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Fri, 6 Dec 2019 17:02:37 +0100 Subject: [PATCH 042/190] Update README.md --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 620c13d4..865e9fb4 100644 --- a/README.md +++ b/README.md @@ -4,11 +4,11 @@ A code for calculating the standard state thermodynamic properties at a given temperature and pressure. -## Try ThermoFun in your browser click lunch binder +## Try ThermoFun in your browser click launch binder [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/thermohub/thermofun-jupyter/master?urlpath=lab/) -Wait until the Jupyter Lab Notebook server starts (~1 min) then double click on any `how-to-...` tutorial notebook. +Wait until the Jupyter Lab Notebook server starts (~1 min) then double click on any `how-to-...` tutorial notebook. Binder is a free service and not using the browser tab for more than a few miuntes will turn of the binder virutal server. To restart the Jupyter Lab Notebook server click again on the launch binder icon above. Refreshing the webpage will not help restarting the server. More information on Jupyter Notebooks: [Jupyter Documentation](https://jupyter.readthedocs.io/en/latest/index.html) From b0297068fe67a95c9f3a631e4e9df5e5ec993ee8 Mon Sep 17 00:00:00 2001 From: Geroge Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Fri, 6 Dec 2019 17:03:07 +0100 Subject: [PATCH 043/190] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 865e9fb4..18ceba32 100644 --- a/README.md +++ b/README.md @@ -8,7 +8,7 @@ A code for calculating the standard state thermodynamic properties at a given te [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/thermohub/thermofun-jupyter/master?urlpath=lab/) -Wait until the Jupyter Lab Notebook server starts (~1 min) then double click on any `how-to-...` tutorial notebook. Binder is a free service and not using the browser tab for more than a few miuntes will turn of the binder virutal server. To restart the Jupyter Lab Notebook server click again on the launch binder icon above. Refreshing the webpage will not help restarting the server. +Wait until the Jupyter Lab Notebook server starts (~1 min) then double click on any `how-to-...` tutorial notebook. Binder is a free service and not using the browser tab for more than a few miuntes will turn off the virutal server. To restart the Jupyter Lab Notebook server click again on the launch binder icon above. Refreshing the webpage will not help restarting the server. More information on Jupyter Notebooks: [Jupyter Documentation](https://jupyter.readthedocs.io/en/latest/index.html) From f5ad7692b7b0a596ac5c7b764337d8073925e659 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 8 Dec 2019 12:48:29 +0100 Subject: [PATCH 044/190] using pytest approx function with abs and rel tolerances. Re-activated travist tests --- ci/travis/install.sh | 2 +- pytests/Substances/Solute/test_hkf_gems.py | 34 ++++++++++++---------- 2 files changed, 19 insertions(+), 17 deletions(-) diff --git a/ci/travis/install.sh b/ci/travis/install.sh index 963529c2..004cb0a1 100644 --- a/ci/travis/install.sh +++ b/ci/travis/install.sh @@ -30,4 +30,4 @@ cmake -GNinja \ ninja install conda list cd .. -#pytest -ra -vv --color=yes . +pytest -ra -vv --color=yes . diff --git a/pytests/Substances/Solute/test_hkf_gems.py b/pytests/Substances/Solute/test_hkf_gems.py index 54fd3832..45c4d68c 100644 --- a/pytests/Substances/Solute/test_hkf_gems.py +++ b/pytests/Substances/Solute/test_hkf_gems.py @@ -156,8 +156,9 @@ class TestHKFGems(unittest.TestCase): def setUp(self): self.engine = thermofun.ThermoEngine('pytests/Substances/Solute/database-thermofun.json') + self.tolRel = {'G': 1e-14, 'H': 1e-14, 'S': 1e-14, 'Cp': 1e-14, 'V': 1e-14} - def almost_equal(self, table, substance, dif): + def almost_equal(self, table, substance, tolAbs, tolRel): results = [] for row in table: T, P, G, H, S, Cp, V = row @@ -165,11 +166,13 @@ def almost_equal(self, table, substance, dif): P = P*1e5 tps = self.engine.thermoPropertiesSubstance(T,P, substance) - self.assertAlmostEqual(tps.gibbs_energy.val, G, delta=dif['G']) - self.assertAlmostEqual(tps.enthalpy.val, H, delta=dif['H']) - self.assertAlmostEqual(tps.entropy.val, S, delta=dif['S']) - self.assertAlmostEqual(tps.heat_capacity_cp.val, Cp, delta=dif['Cp']) - self.assertAlmostEqual(tps.volume.val, V, delta=dif['V']) + + assert tps.gibbs_energy.val == pytest.approx(G, abs=tolAbs['G'], rel=tolRel['G']) + assert tps.enthalpy.val == pytest.approx(H, abs=tolAbs['H'], rel=tolRel['H']) + assert tps.entropy.val == pytest.approx(S, abs=tolAbs['S'], rel=tolRel['S']) + assert tps.heat_capacity_cp.val == pytest.approx(Cp, abs=tolAbs['Cp'], rel=tolRel['Cp']) + assert tps.volume.val == pytest.approx(V, abs=tolAbs['V'], rel=tolRel['V']) + # row1 = T-273.15, P/1e5, tps.gibbs_energy.val, tps.enthalpy.val, tps.entropy.val, tps.heat_capacity_cp.val, tps.volume.val # results.append(row1) @@ -177,22 +180,21 @@ def almost_equal(self, table, substance, dif): # print(results) # assert False - def test_psat_al_ion(self): - self.almost_equal(tps_psat_al_ion_gems, "Al+3", {'G': 12, 'H': 12, 'S': 0.2, 'Cp': 0.1, 'V': 0.1}) - self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", {'G': 1e-13, 'H': 1e-13, 'S': 1e-13, 'Cp': 1e-13, 'V': 1e-13}) + self.almost_equal(tps_psat_al_ion_gems, "Al+3", tolAbs={'G': 12, 'H': 12, 'S': 0.2, 'Cp': 0.1, 'V': 0.1}, tolRel=self.tolRel) + self.almost_equal(tps_psat_al_ion_thermofun, "Al+3", tolAbs={'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}, tolRel=self.tolRel) def test_3kbar_al_ion(self): - self.almost_equal(tps_3kbar_al_ion_gems, "Al+3", {'G': 30, 'H': 45, 'S': 0.2, 'Cp': 2, 'V': 0.1}) - self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", {'G': 1e-13, 'H': 1e-13, 'S': 1e-13, 'Cp': 1e-13, 'V': 1e-13}) + self.almost_equal(tps_3kbar_al_ion_gems, "Al+3", tolAbs={'G': 30, 'H': 45, 'S': 0.2, 'Cp': 2, 'V': 0.1}, tolRel=self.tolRel) + self.almost_equal(tps_3kbar_al_ion_thermofun, "Al+3", tolAbs={'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}, tolRel=self.tolRel) def test_psat_sio2(self): - self.almost_equal(tps_psat_sio2_gems, "SiO2@", {'G': 2., 'H': 10., 'S': 0.05, 'Cp': 0.5, 'V': 0.01}) - self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", {'G': 1e-13, 'H': 1e-13, 'S': 1e-13, 'Cp': 1e-13, 'V': 1e-13}) - + self.almost_equal(tps_psat_sio2_gems, "SiO2@", tolAbs={'G': 2., 'H': 10., 'S': 0.05, 'Cp': 0.5, 'V': 0.01}, tolRel=self.tolRel) + self.almost_equal(tps_psat_sio2_thermofun, "SiO2@", tolAbs={'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}, tolRel=self.tolRel) + def test_3kbar_sio2(self): - self.almost_equal(tps_3kbar_sio2_gems, "SiO2@", {'G': 2., 'H': 1., 'S': 0.002, 'Cp': 0.001, 'V': 0.001}) - self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", {'G': 1e-13, 'H': 1e-13, 'S': 1e-13, 'Cp': 1e-13, 'V': 1e-13}) + self.almost_equal(tps_3kbar_sio2_gems, "SiO2@", tolAbs={'G': 2., 'H': 1., 'S': 0.002, 'Cp': 0.001, 'V': 0.001}, tolRel=self.tolRel) + self.almost_equal(tps_3kbar_sio2_thermofun, "SiO2@", tolAbs={'G': 1e-5, 'H': 1e-5, 'S': 1e-5, 'Cp': 1e-5, 'V': 1e-5}, tolRel=self.tolRel) From e6fd905ba1e2c65cefafc3b4574a30244c8db04c Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 9 Dec 2019 14:29:05 +0100 Subject: [PATCH 045/190] changes to accomodate new database structure containing lists of 'substances':[], 'reactions':[], 'elements':[] --- .gitignore | 1 + ThermoFun/Database.cpp | 52 +++++++++++++--------- ThermoFun/Database.h | 26 ++++++----- ThermoFun/ThermoEngine.cpp | 4 +- ThermoFun/ThermoEngine.h | 5 ++- python/pyThermoFun/pyDatabase.cpp | 14 +++--- python/pyThermoFun/pyThermoEngine.cpp | 4 +- tests/interfaceTest/src/ThermoFun-test.pri | 4 +- tests/interfaceTest/src/main.cpp | 11 ++--- 9 files changed, 72 insertions(+), 49 deletions(-) diff --git a/.gitignore b/.gitignore index 70085337..c9c3eaeb 100644 --- a/.gitignore +++ b/.gitignore @@ -53,6 +53,7 @@ d-* e-* *pycache* +*pytest_cache* python/tests/H2OWP95reaktoro.csv python/tests/PyThermoFun.cpython-36m-x86_64-linux-gnu.so diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 67676f0a..8d7d4e48 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -49,9 +49,9 @@ struct Database::Impl ChemicalFormula::setDBElements( elements_map ); } - Impl(vector jsons) + Impl(vector jsons, std::string _label) { - fromJSONs(jsons); + fromJSONs(jsons, _label); if (elements_map.size()>0) ChemicalFormula::setDBElements( elements_map ); } @@ -74,7 +74,6 @@ struct Database::Impl auto setElement(const Element& element) -> void { - checkIfSymbolExists(elements_map, "element", element.symbol()); elements_map[element.symbol()] = element; } @@ -86,7 +85,6 @@ struct Database::Impl auto setSubstance(const Substance& substance) -> void { - checkIfSymbolExists(substances_map, "substance", substance.symbol()); substances_map[substance.symbol()] = substance; } @@ -108,7 +106,6 @@ struct Database::Impl auto setReaction(const Reaction& reaction) -> void { - checkIfSymbolExists(reactions_map, "reaction", reaction.symbol()); reactions_map[reaction.symbol()] = reaction; } @@ -207,14 +204,13 @@ struct Database::Impl auto it = map_.find(symbol); if (it != map_.end()) cout << "The "<< record_type <<" with the symbol " << symbol - << " is already in the database. Overwriting ..." << endl - << "To add it to the database assing it a different symbol." << endl; + << " is already in the database. Overwritting ..." << endl + << "To add it to the database assign it a different symbol." << endl; } - auto addRecord(json j) -> void + auto addRecord(json j, std::string _label) -> void { auto properties = j; - std::string _label; if (j.contains("properties")) if (!j["properties"].is_null()) @@ -255,6 +251,14 @@ struct Database::Impl } } + auto addRecords(json j, std::string _label = "unknown label") -> void + { + for(auto it = j.begin(); it != j.end(); ++it) + { + addRecord(it.value(), _label); + } + } + /// Parses the JSON file and puts the data into the internal data structure /// @param filename name of the file (in the working directory) auto fromFile(std::string filename) -> void @@ -263,12 +267,19 @@ struct Database::Impl std::ifstream ifs(filename); if (!ifs.good()) funError("File reading error", std::string("Database file "+ filename +" not found!"), __LINE__, __FILE__); + json j = json::parse(ifs); - for(auto it = j.begin(); it != j.end(); ++it) - { - addRecord(it.value()); - } + if (j.contains("elements")) + addRecords(j["elements"], "element"); + if (j.contains("substances")) + addRecords(j["substances"], "substance"); + if (j.contains("reactions")) + addRecords(j["reactions"], "reaction"); + + // if the file just contains an array of records containing key "_label" on on the type of record + if (j.is_array()) + addRecords(j); } catch (json::exception &ex) { // output exception information @@ -278,15 +289,16 @@ struct Database::Impl } - auto fromJSONs(vector jsons) -> void + auto fromJSONs(vector jsons, std::string _label) -> void { try { + if (jsons.size()>0) // bugfix for unknown json parse crash, DM 06.12.2019 - json j = json::parse(jsons[0]); + json j = json::parse(jsons[0]); for (size_t i=0; i jsonSubstances) -: pimpl(new Impl(jsonSubstances)) +Database::Database(vector jsonRecords, std::string _label ) +: pimpl(new Impl(jsonRecords, _label)) {} Database::Database(const Database& other) @@ -324,9 +336,9 @@ auto Database::appendData(std::string filename) -> void pimpl->fromFile(filename); } -auto Database::appendData(vector jsonRecords) -> void +auto Database::appendData(vector jsonRecords, std::string _label = "unknown label") -> void { - pimpl->fromJSONs(jsonRecords); + pimpl->fromJSONs(jsonRecords, _label); } auto Database::addElement(const Element& element) -> void diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 8a91e73d..eb2a1c8a 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -29,16 +29,18 @@ class Database /// Construct default database instance Database(); - /// Construct a database instance by parsing a "json", "yam", "xml" file + /// Construct a database instance by parsing a "json" file /// containg the exported substances and reactions explicit Database(std::string filename); /** - * @brief Database constructs a database instace from a vector of substances in bson format - * @param bsonSubstances vector of substances in bson format - * see BSONIO + * @brief Database constructs a database instace from a vector of records in json format + * Records with the same symbol will be overwritten! + * @param jsonRecords vector of records in JSON string format + * @param _label, oprional, (element, substance, reactions), + * used when the vector of records are of one type and do not contain themselves the key "_label" */ - Database(std::vector jsonSubstances); + Database(std::vector jsonRecords, std::string _label="unknown label"); /// Assign a Database instance to this instance auto operator=(Database other) -> Database&; @@ -47,21 +49,25 @@ class Database Database(const Database& other); /** - * @brief appendData append records to the database from a file. Records with the same symbol will be overwritten! + * @brief appendData append records to the database from a file. + * Records with the same symbol will be overwritten! * @param filename path to the file with recors */ auto appendData(std::string filename) -> void; /** * @brief appendData append records to the database from a vector of JSON strings + * Records with the same symbol will be overwritten! * @param jsonRecords vector of records in JSON string format + * @param _label, oprional, (element, substance, reactions), + * used when the vector of records are of one type and do not contain themselves the key "_label" */ - auto appendData(std::vector jsonRecords) -> void; + auto appendData(std::vector jsonRecords, std::string _label) -> void; /// Add an Element instance in the database. auto addElement(const Element& element) -> void; - /// Sets an Element in the database. If the element exists the record will be overwriten + /// Sets an Element in the database. auto setElement(const Element& element) -> void; /// Add a map of Elements in the database. If the element exists the record will be overwriten @@ -70,7 +76,7 @@ class Database /// Add an Substance instance in the database. If the substance exists the record will be overwriten auto addSubstance(const Substance& substance) -> void; - /// Sets a substance in the database. If the substance exists the record will be overwriten + /// Sets a substance in the database. auto setSubstance(const Substance& substance) -> void; /// Add a map of Substances in the database. @@ -79,7 +85,7 @@ class Database /// Add an Reaction instance in the database. If the reaction exists the record will be overwriten auto addReaction(const Reaction& reaction) -> void; - /// Sets a reaction in the database. If the reaction exists the record will be overwriten + /// Sets a reaction in the database. auto setReaction(const Reaction& reaction) -> void; /// Calculates the reaction record parameters, based on the defined method and available data diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index d077feda..7b26c30e 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -729,9 +729,9 @@ auto ThermoEngine::appendData(std::string filename) -> void pimpl->database.appendData(filename); } -auto ThermoEngine::appendData(std::vector jsonRecords) -> void +auto ThermoEngine::appendData(std::vector jsonRecords, std::string _label = "unknown label") -> void { - pimpl->database.appendData(jsonRecords); + pimpl->database.appendData(jsonRecords, _label); } auto ThermoEngine::parseSubstanceFormula(std::string formula) -> std::map diff --git a/ThermoFun/ThermoEngine.h b/ThermoFun/ThermoEngine.h index 651eeb90..d4ad5eae 100644 --- a/ThermoFun/ThermoEngine.h +++ b/ThermoFun/ThermoEngine.h @@ -55,9 +55,12 @@ class ThermoEngine /** * @brief appendData append records to the database from a vector of JSON strings + * Records with the same symbol will be overwritten! * @param jsonRecords vector of records in JSON string format + * @param _label, oprional, (element, substance, reactions), + * used when the vector of records are of one type and do not contain themselves the key "_label" */ - auto appendData(std::vector jsonRecords) -> void; + auto appendData(std::vector jsonRecords, std::string _label) -> void; // Substance /// Calculate the thermodynamic properties of a substance. diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index bfc8f661..ad1c2a77 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -32,22 +32,22 @@ namespace ThermoFun { void exportDatabase(py::module& m) { auto appendData1 = static_cast(&Database::appendData); - auto appendData2 = static_cast)>(&Database::appendData); + auto appendData2 = static_cast, std::string)>(&Database::appendData); py::class_(m, "Database") .def(py::init<>()) .def(py::init()) .def(py::init()) .def("appendData", appendData1, "Append records to the database from a file.") - .def("appendData", appendData2, "Append records to the database from a list of JSON strings.") + .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") .def("addElement", &Database::addElement, "Add an Element instance in the database.") - .def("setElement", &Database::setElement, "Sets a Element in the database. If substance exists the record will be overwriten") + .def("setElement", &Database::setElement, "Sets a Element in the database. If substance exists the record will be overwritten") .def("addMapElements", &Database::addMapElements, "Add a map of Elements in the database.") .def("addSubstance", &Database::addSubstance, "Add an Substance instance in the database.") - .def("setSubstance", &Database::setSubstance, "Sets a substance in the database. If substance exists the record will be overwriten") + .def("setSubstance", &Database::setSubstance, "Sets a substance in the database. If substance exists the record will be overwritten") .def("addMapSubstances", &Database::addMapSubstances, "Add a map of Substances in the database.") .def("addReaction", &Database::addReaction, "Add an Reaction instance in the database.") - .def("setReaction", &Database::setReaction, "Sets a reaction in the database. If reaction exists the record will be overwriten") + .def("setReaction", &Database::setReaction, "Sets a reaction in the database. If reaction exists the record will be overwritten") .def("addMapReactions", &Database::addMapReactions, "Add a map pf Reactions in the database.") .def("getElements", &Database::getElements, "Return all elements in the database") .def("getSubstances", &Database::getSubstances, "Return all substances in the database") @@ -55,8 +55,8 @@ void exportDatabase(py::module& m) .def("mapElements", &Database::mapElements, "Returns the map of elements in the database") .def("mapSubstances", &Database::mapSubstances, "Returns the map of substances in the database") .def("mapReactions", &Database::mapReactions, "Returns the map of reactions in the database") - .def("numberOfElements", &Database::numberOfElements, "Returns the number of elements in the databse") - .def("numberOfSubstances", &Database::numberOfSubstances, "Returns the number of substances in the databse") + .def("numberOfElements", &Database::numberOfElements, "Returns the number of elements in the database") + .def("numberOfSubstances", &Database::numberOfSubstances, "Returns the number of substances in the database") .def("numberOfReactions", &Database::numberOfReactions, "Returns the number of reactions in the database") .def("getElement", &Database::getElement, "Return a element in the database") .def("getSubstance", &Database::getSubstance, "Return a substance in the database") diff --git a/python/pyThermoFun/pyThermoEngine.cpp b/python/pyThermoFun/pyThermoEngine.cpp index 396d4938..65e60015 100644 --- a/python/pyThermoFun/pyThermoEngine.cpp +++ b/python/pyThermoFun/pyThermoEngine.cpp @@ -31,7 +31,7 @@ namespace ThermoFun { void exportThermoEngine(py::module& m) { auto appendData1 = static_cast(&ThermoEngine::appendData); - auto appendData2 = static_cast)>(&ThermoEngine::appendData); + auto appendData2 = static_cast, std::string)>(&ThermoEngine::appendData); py::class_(m, "ThermoEngine") // .def(py::init<>()) @@ -39,7 +39,7 @@ void exportThermoEngine(py::module& m) .def(py::init()) .def(py::init()) .def("appendData", appendData1, "Append records to the database from a file.") - .def("appendData", appendData2, "Append records to the database from a list of JSON strings.") + .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") .def("setSolventSymbol", &ThermoEngine::setSolventSymbol) .def("solventSymbol", &ThermoEngine::solventSymbol) .def("thermoPropertiesSubstance", &ThermoEngine::thermoPropertiesSubstance, (py::arg("T"), py::arg("P"), "substance")) diff --git a/tests/interfaceTest/src/ThermoFun-test.pri b/tests/interfaceTest/src/ThermoFun-test.pri index b1cc62e7..e383bacd 100644 --- a/tests/interfaceTest/src/ThermoFun-test.pri +++ b/tests/interfaceTest/src/ThermoFun-test.pri @@ -1,3 +1,3 @@ HEADERS += -SOURCES += $$ThermoFun_TEST_CPP/soltherm.cpp \ -#SOURCES += $$ThermoFun_TEST_CPP/main.cpp \ +#SOURCES += $$ThermoFun_TEST_CPP/soltherm.cpp \ +SOURCES += $$ThermoFun_TEST_CPP/main.cpp \ diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index beedc951..1b6b06a7 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -7,7 +7,7 @@ int main() { // Create the interface object using a database file in JSON - ThermoBatch batch("aq17-fun.json"); + ThermoBatch batch("aq17-thermofun-new.json"); auto elements1 = ThermoFun::ChemicalFormula::extractElements({"H4SiO2@"} ); @@ -43,10 +43,11 @@ BatchPreferences pref; pref.loopTemperatureThenPressure = true; batch.setBatchPreferences(pref); - batch.thermoPropertiesSubstance({ {"Tmin", 0.}, {"Tmax", 150.}, {"Tstep", 5.} }, { {"Pmin", 0.}, {"Pmax", 1000.}, {"Pstep", 100.} }, // list of T-P pairs - {"Al+3", "OH-", "SiO2@", "H2O@", "CO2@", "CO2"}, // list of substance symbols - {"gibbs_energy","entropy", "volume", "enthalpy"} // list of properties - ).toCSV("test_2.csv"); // output + batch.setTemperatureIncrement(0, 150, 5); + batch.setPressureIncrement(0, 1000, 100); + batch.thermoPropertiesSubstance({"Al+3", "OH-", "SiO2@", "H2O@", "CO2@", "CO2"}, // list of substance symbols + {"gibbs_energy","entropy", "volume", "enthalpy"} // list of properties + ).toCSV("test_2.csv"); // output batch.thermoPropertiesSubstance( { 0.01, 25, 50, 75, 100, 125, 150, 175, 200, 225, 250, 275, 300, 325, 350, 400, 410, 420, 430, 440, 450, 460, 470, 480, 490, 500, 510, 520, 530, 540, 550, 560, From 2f1ceb226f364764a441f5ba6a54a71bc0066219 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 9 Dec 2019 15:27:15 +0100 Subject: [PATCH 046/190] added test for database parsing --- ThermoFun/Substance.h | 8 +- .../Substances/Solute/database-thermofun.json | 287 ------ .../Substances/Solute/test-hkf-thermofun.json | 295 ++++++ pytests/Substances/Solute/test_hkf_gems.py | 2 +- pytests/test-database-thermofun.json | 967 ++++++++++++++++++ pytests/test_database.py | 32 + 6 files changed, 1299 insertions(+), 292 deletions(-) delete mode 100644 pytests/Substances/Solute/database-thermofun.json create mode 100644 pytests/Substances/Solute/test-hkf-thermofun.json create mode 100644 pytests/test-database-thermofun.json create mode 100644 pytests/test_database.py diff --git a/ThermoFun/Substance.h b/ThermoFun/Substance.h index dabc7eb2..ce794166 100644 --- a/ThermoFun/Substance.h +++ b/ThermoFun/Substance.h @@ -128,16 +128,16 @@ class Substance auto referenceP() const -> double; /// Return upper temperature limit of the correction method (K) - auto lowerT( ) const -> double; + auto lowerT() const -> double; /// Return upper presure limit of the correction method (Pa) - auto lowerP( ) const -> double; + auto lowerP() const -> double; /// Return lower temperature limit of the correction method (K) - auto upperT( ) const -> double; + auto upperT() const -> double; /// Return lower pressure limit for the correction method (Pa) - auto upperP( ) const -> double; + auto upperP() const -> double; /// Return the thermodynamic data of the substance. auto thermoProperties() const -> ThermoPropertiesSubstance; diff --git a/pytests/Substances/Solute/database-thermofun.json b/pytests/Substances/Solute/database-thermofun.json deleted file mode 100644 index 8149bf64..00000000 --- a/pytests/Substances/Solute/database-thermofun.json +++ /dev/null @@ -1,287 +0,0 @@ -[ - { - "name": "Water HGK", - "symbol": "H2O@", - "formula": "H2O@", - "formula_charge": 0, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "3": "SC_AQSOLVENT" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "29": "water_eos_hgk84_lvs83_gems" - } - }, - { - "method": { - "26": "water_diel_jnort91_gems" - } - } - ], - "sm_heat_capacity_p": { - "values": [ - 75.360527038574 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -237183 - ], - "errors": [ - 100 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -285881 - ], - "errors": [ - 200 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - 69.922996520996 - ], - "errors": [ - 0.10000000149012 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - 1.8068397045136 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance", - "references":[ - "Slop98_dat:1998:data:" - ] - }, - { - "name": "Al+3 ion", - "symbol": "Al+3", - "formula": "Al+3", - "formula_charge": 3, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "3": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.33802, - -1700.71, - 14.5185, - -20758, - 10.7, - -80600, - 275300, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], - "sm_heat_capacity_p": { - "values": [ - -128.696 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -483708 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -530673 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - -325.097 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - -4.5243 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance", - "references":[ - "Slop98_dat:1998:data:" - ] - }, - { - "name": "SiO2 (aq)", - "symbol": "SiO2@", - "formula": "SiO2@", - "formula_charge": 0, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "3": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.19, - 170, - 20, - -27000, - 29.1, - -512000, - 12910, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], - "sm_heat_capacity_p": { - "values": [ - -318.48 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -833411 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -877699 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - 75.312 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - 1.6063 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance", - "references":[ - "Slop98_dat:1998:data:" - ] - } -] \ No newline at end of file diff --git a/pytests/Substances/Solute/test-hkf-thermofun.json b/pytests/Substances/Solute/test-hkf-thermofun.json new file mode 100644 index 00000000..26589819 --- /dev/null +++ b/pytests/Substances/Solute/test-hkf-thermofun.json @@ -0,0 +1,295 @@ +{ + "thermodataset": "slop98-test", + "datasources": [ + "file with substance records used in pytests", + "Slop98_dat:1998:data:" + ], + "date": "09.12.2019 13:03:05", + "substances": [ + { + "name": "Water HGK", + "symbol": "H2O@", + "formula": "H2O@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "29": "water_eos_hgk84_lvs83_gems" + } + }, + { + "method": { + "26": "water_diel_jnort91_gems" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 75.360527038574 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -237183 + ], + "errors": [ + 100 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -285881 + ], + "errors": [ + 200 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 69.922996520996 + ], + "errors": [ + 0.10000000149012 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 1.8068397045136 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "_label": "substance", + "references": [ + "Slop98_dat:1998:data:" + ] + }, + { + "name": "Al+3 ion", + "symbol": "Al+3", + "formula": "Al+3", + "formula_charge": 3, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_gems" + }, + "eos_hkf_coeffs": { + "values": [ + -0.33802, + -1700.71, + 14.5185, + -20758, + 10.7, + -80600, + 275300, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + -128.696 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -483708 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -530673 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + -325.097 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + -4.5243 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "_label": "substance", + "references": [ + "Slop98_dat:1998:data:" + ] + }, + { + "name": "SiO2 (aq)", + "symbol": "SiO2@", + "formula": "SiO2@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_gems" + }, + "eos_hkf_coeffs": { + "values": [ + 0.19, + 170, + 20, + -27000, + 29.1, + -512000, + 12910, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + -318.48 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -833411 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -877699 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 75.312 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 1.6063 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "_label": "substance", + "references": [ + "Slop98_dat:1998:data:" + ] + } + ] +} \ No newline at end of file diff --git a/pytests/Substances/Solute/test_hkf_gems.py b/pytests/Substances/Solute/test_hkf_gems.py index 45c4d68c..f9fcf66d 100644 --- a/pytests/Substances/Solute/test_hkf_gems.py +++ b/pytests/Substances/Solute/test_hkf_gems.py @@ -155,7 +155,7 @@ class TestHKFGems(unittest.TestCase): def setUp(self): - self.engine = thermofun.ThermoEngine('pytests/Substances/Solute/database-thermofun.json') + self.engine = thermofun.ThermoEngine('pytests/Substances/Solute/test-hkf-thermofun.json') self.tolRel = {'G': 1e-14, 'H': 1e-14, 'S': 1e-14, 'Cp': 1e-14, 'V': 1e-14} def almost_equal(self, table, substance, tolAbs, tolRel): diff --git a/pytests/test-database-thermofun.json b/pytests/test-database-thermofun.json new file mode 100644 index 00000000..fd9dd870 --- /dev/null +++ b/pytests/test-database-thermofun.json @@ -0,0 +1,967 @@ +{ + "thermodataset": "compiled for testing the database parser", + "datasources": [], + "date": "09.12.2019 13:03:05", + "substances": [ + { + "name": "Water HGK", + "symbol": "H2O@", + "formula": "H2O@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "32": "water_eos_iapws95_reaktoro" + } + }, + { + "method": { + "25": "water_diel_jnort91_reaktoro" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 75.360527038574 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -237183 + ], + "errors": [ + 100 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -285881 + ], + "errors": [ + 200 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 69.922996520996 + ], + "errors": [ + 0.10000000149012 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 1.8068397045136 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "references": [ + "[1992JOH/OEL]" + ] + }, + { + "name": "Al(OH)2+", + "symbol": "Al(OH)2+", + "formula": "Al(OH)2+", + "formula_charge": 1, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.24940000474453, + -169.08999633789, + 6.4145998954773, + -27091, + 16.743900299072, + -10465, + 53240, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 40.865230560303 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -898292 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -995581 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + -27.530000686646 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 0.38507527112961 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "references": [ + "[2001TAG/SCH]", + "[2017MIR/WAG]" + ] + }, + { + "name": "Al(OH)3 (aq)", + "symbol": "Al(OH)3@", + "formula": "Al(OH)3@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.61976999044418, + 828.15997314453, + 2.4949998855591, + -31214, + 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"values": [ + -23.906949 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "references": [] + }, + { + "symbol": "Pargasite-Mg", + "equation": "NaCa2Mg4Al3Si6O22(OH)2 + 22H+ = Na+ + 4Mg+2 + 6H4SiO4@ + 2Ca+2 + 3Al+3", + "reactants": [ + { + "symbol": "Pargasite-Mg", + "coefficient": -1 + }, + { + "symbol": "H4SiO4@", + "coefficient": 6 + }, + { + "symbol": "H+", + "coefficient": -22 + }, + { + "symbol": "Ca+2", + "coefficient": 2 + }, + { + "symbol": "Na+", + "coefficient": 1 + }, + { + "symbol": "Al+3", + "coefficient": 3 + }, + { + "symbol": "Mg+2", + "coefficient": 4 + } + ], + "limitsTP": { + "range": false, + "lowerP": 0.1, + "lowerT": 273.15, + "upperP": 1000000, + "upperT": 298.15 + }, + "TPMethods": [ + { + "method": { + "7": "logk_3_term_extrap" + }, + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 41068.2930818657, + -112.608666730033, + 0, + 0, + 0 + ] + } + } + ], + "logKr": { + "values": [ + 88.842023 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_heat_capacity_p": { + "values": [ + -2155.877923 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_gibbs_energy": { + "values": [ + -507114 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_enthalpy": { + "values": [ + -786247 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_entropy": { + "values": [ + -936.111361 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_volume": { + "values": [ + -22.085351 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "references": [] + } + ], + "elements": [ + { + "symbol": "Zz", + "class_": { + "4": "CHARGE" + }, + "entropy": { + "values": [ + -65.3399963378906 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 0 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "H", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 65.3399963378906 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 1.00794994831085 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "C", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 5.73999977111816 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 12.0108003616333 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "O", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 102.569000244141 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 15.999400138855 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + } + ] +} \ No newline at end of file diff --git a/pytests/test_database.py b/pytests/test_database.py new file mode 100644 index 00000000..4e92d128 --- /dev/null +++ b/pytests/test_database.py @@ -0,0 +1,32 @@ +import thermofun as thermofun +import pytest as pytest +import unittest + + +class TestDatabase(unittest.TestCase): + + def setUp(self): + self.database = thermofun.Database('pytests/test-database-thermofun.json') + + def test_parsing_database(self): + assert self.database.containsElement("C") + assert self.database.containsSubstance("H2O@") + assert self.database.containsReaction("Meionite-Ca") + assert self.database.numberOfElements() == self.database.numberOfReactions() == 4 + + def test_parsing_substance(self): + assert self.database.getSubstance("H2O@").name() == "Water HGK" + assert self.database.getSubstance("H2O@").symbol() == "H2O@" + assert self.database.getSubstance("H2O@").formula() == "H2O@" + assert self.database.getSubstance("H2O@").referenceT() == 298.15 + assert self.database.getSubstance("H2O@").referenceP() == 1e5 + assert self.database.getSubstance("Al(OH)2+").thermoReferenceProperties().gibbs_energy.val == -898292 # J/mol + assert self.database.getSubstance("Al(OH)2+").thermoReferenceProperties().enthalpy.val == -995581 # J/mol + assert self.database.getSubstance("Al(OH)2+").thermoReferenceProperties().entropy.val == -27.530000686646 # J/(mol*K) + assert self.database.getSubstance("Al(OH)2+").thermoReferenceProperties().heat_capacity_cp.val == 40.865230560303 # J/(mol*K) + assert self.database.getSubstance("Al(OH)2+").thermoReferenceProperties().volume.val == 0.38507527112961 # J/bar + + + + + From 8376b86b3052f344e8553078ae147fcdaa04ac04 Mon Sep 17 00:00:00 2001 From: dmiron Date: Tue, 10 Dec 2019 10:25:49 +0100 Subject: [PATCH 047/190] test for appending data to database --- pytests/test_database.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/pytests/test_database.py b/pytests/test_database.py index 4e92d128..d422b4b8 100644 --- a/pytests/test_database.py +++ b/pytests/test_database.py @@ -26,7 +26,8 @@ def test_parsing_substance(self): assert self.database.getSubstance("Al(OH)2+").thermoReferenceProperties().heat_capacity_cp.val == 40.865230560303 # J/(mol*K) assert self.database.getSubstance("Al(OH)2+").thermoReferenceProperties().volume.val == 0.38507527112961 # J/bar - - - - + def test_append_data(self): + self.database.appendData('pytests/Substances/Solute/test-hkf-thermofun.json') + assert self.database.getSubstance("SiO2@").name() == "SiO2 (aq)" + assert self.database.getSubstance("SiO2@").thermoReferenceProperties().gibbs_energy.val == -833411 + assert self.database.numberOfSubstances() == 6 \ No newline at end of file From feee298d597841e9096a6efce787453c60bbaf54 Mon Sep 17 00:00:00 2001 From: dmiron Date: Tue, 10 Dec 2019 11:53:44 +0100 Subject: [PATCH 048/190] removed check if record exists from set functions --- ThermoFun/Database.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 893c05a4..8d7d4e48 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -74,7 +74,6 @@ struct Database::Impl auto setElement(const Element& element) -> void { - checkIfSymbolExists(elements_map, "element", element.symbol()); elements_map[element.symbol()] = element; } @@ -86,7 +85,6 @@ struct Database::Impl auto setSubstance(const Substance& substance) -> void { - checkIfSymbolExists(substances_map, "substance", substance.symbol()); substances_map[substance.symbol()] = substance; } @@ -108,7 +106,6 @@ struct Database::Impl auto setReaction(const Reaction& reaction) -> void { - checkIfSymbolExists(reactions_map, "reaction", reaction.symbol()); reactions_map[reaction.symbol()] = reaction; } From 3c7628a6cb50ae5bbcf39001ae4745f1bf81b2ac Mon Sep 17 00:00:00 2001 From: dmiron Date: Tue, 10 Dec 2019 12:06:11 +0100 Subject: [PATCH 049/190] removed duplicate database file --- .../Substances/Solute/database-thermofun.json | 287 ------------------ 1 file changed, 287 deletions(-) delete mode 100644 pytests/Substances/Solute/database-thermofun.json diff --git a/pytests/Substances/Solute/database-thermofun.json b/pytests/Substances/Solute/database-thermofun.json deleted file mode 100644 index 8149bf64..00000000 --- a/pytests/Substances/Solute/database-thermofun.json +++ /dev/null @@ -1,287 +0,0 @@ -[ - { - "name": "Water HGK", - "symbol": "H2O@", - "formula": "H2O@", - "formula_charge": 0, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "3": "SC_AQSOLVENT" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "29": "water_eos_hgk84_lvs83_gems" - } - }, - { - "method": { - "26": "water_diel_jnort91_gems" - } - } - ], - "sm_heat_capacity_p": { - "values": [ - 75.360527038574 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -237183 - ], - "errors": [ - 100 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -285881 - ], - "errors": [ - 200 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - 69.922996520996 - ], - "errors": [ - 0.10000000149012 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - 1.8068397045136 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance", - "references":[ - "Slop98_dat:1998:data:" - ] - }, - { - "name": "Al+3 ion", - "symbol": "Al+3", - "formula": "Al+3", - "formula_charge": 3, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "3": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.33802, - -1700.71, - 14.5185, - -20758, - 10.7, - -80600, - 275300, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], - "sm_heat_capacity_p": { - "values": [ - -128.696 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -483708 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -530673 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - -325.097 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - -4.5243 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance", - "references":[ - "Slop98_dat:1998:data:" - ] - }, - { - "name": "SiO2 (aq)", - "symbol": "SiO2@", - "formula": "SiO2@", - "formula_charge": 0, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "3": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.19, - 170, - 20, - -27000, - 29.1, - -512000, - 12910, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], - "sm_heat_capacity_p": { - "values": [ - -318.48 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -833411 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -877699 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - 75.312 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - 1.6063 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance", - "references":[ - "Slop98_dat:1998:data:" - ] - } -] \ No newline at end of file From f809fb52678279b1556b2129e9ba16686d0abd13 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 11 Dec 2019 10:45:54 +0100 Subject: [PATCH 050/190] removed version pinning for pybind11 and nlohmann_json --- ThermoFun/CMakeLists.txt | 2 +- environment.devenv.yml | 4 ++-- python/CMakeLists.txt | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 63727af1..9ad07ef3 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -26,7 +26,7 @@ else() # build options for Linux # Find library and software dependencies #find_package(Boost 1.58.0 REQUIRED) - find_package(nlohmann_json 3.7.0 REQUIRED) + find_package(nlohmann_json REQUIRED) # Specify the dependency libraries to link against target_link_libraries(ThermoFun # PRIVATE Boost::boost diff --git a/environment.devenv.yml b/environment.devenv.yml index e0cbc2da..5306625a 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -8,8 +8,8 @@ dependencies: - cmake>=3.13 - ninja - ccache # [unix] - - pybind11=2.3.0 - - nlohmann_json>=3.7.0 + - pybind11 + - nlohmann_json - python={{ python_version }} - pytest - pip: diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt index bc33f3c7..4be99795 100644 --- a/python/CMakeLists.txt +++ b/python/CMakeLists.txt @@ -1,5 +1,5 @@ # Find pybind11 -#find_package(pybind11 2.3.0 REQUIRED) +#find_package(pybind11 REQUIRED) # Build the Python wrappers of ThermoFun library add_subdirectory(pyThermoFun) From 01ccc5dbe915cec3f1c1d5c2c9d247a3bb90bb0f Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 11 Dec 2019 12:19:59 +0100 Subject: [PATCH 051/190] converted databases to new structure --- Resources/databases/aq17-fun.json | 20470 - .../databases/aq17-gem-lma-thermofun.json | 38448 -- Resources/databases/aq17-thermofun.json | 930 +- .../cemdata18-gems-lma-thermofun.json | 52189 --- Resources/databases/cemdata18-thermofun.json | 9831 +- Resources/databases/heracles-thermofun.json | 293134 ++++++++------- Resources/databases/mines16-thermofun.json | 116345 +++--- .../old-format/supcrt-07-thermofun.json | 194040 ---------- .../old-format/supcrt-98-thermofun.json | 101905 ----- ...fun.json => psinagra-12-07-thermofun.json} | 49526 +-- .../databases/slop98-organic-thermofun.json | 54415 +++ Resources/databases/slop98-thermofun.json | 108229 ++++++ 12 files changed, 400189 insertions(+), 639273 deletions(-) delete mode 100644 Resources/databases/aq17-fun.json delete mode 100644 Resources/databases/aq17-gem-lma-thermofun.json delete mode 100644 Resources/databases/cemdata18-gems-lma-thermofun.json delete mode 100644 Resources/databases/old-format/supcrt-07-thermofun.json delete mode 100644 Resources/databases/old-format/supcrt-98-thermofun.json rename Resources/databases/{psinagra07-thermofun.json => psinagra-12-07-thermofun.json} (90%) create mode 100644 Resources/databases/slop98-organic-thermofun.json create mode 100644 Resources/databases/slop98-thermofun.json diff --git a/Resources/databases/aq17-fun.json b/Resources/databases/aq17-fun.json deleted file mode 100644 index 114e5c39..00000000 --- a/Resources/databases/aq17-fun.json +++ /dev/null @@ -1,20470 +0,0 @@ -[ - { - "name": "Water HGK", - "symbol": "H2O@", - "formula": "H2O@", - "formula_charge": 0, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "3": "SC_AQSOLVENT" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "32": "water_eos_iapws95_reaktoro" - } - }, - { - "method": { - "25": "water_diel_jnort91_reaktoro" - } - } - ], - "sm_heat_capacity_p": { - "values": [ - 75.360527038574 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -237183 - ], - "errors": [ - 100 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -285881 - ], - "errors": [ - 200 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - 69.922996520996 - ], - "errors": [ - 0.10000000149012 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - 1.8068397045136 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance" - }, - { - "name": "Al(OH)2+", - "symbol": "Al(OH)2+", - "formula": "Al(OH)2+", - "formula_charge": 1, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "3": "solute_hkf88_reaktoro" - }, - "eos_hkf_coeffs": { - "values": [ - 0.24940000474453, - -169.08999633789, - 6.4145998954773, - -27091, - 16.743900299072, - -10465, - 53240, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], - "sm_heat_capacity_p": { - "values": [ - 40.865230560303 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -898292 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -995581 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - -27.530000686646 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - 0.38507527112961 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance" - }, - { - "name": "Al(OH)3 (aq)", - "symbol": "Al(OH)3@", - "formula": "Al(OH)3@", - "formula_charge": 0, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "3": "solute_hkf88_reaktoro" - }, - "eos_hkf_coeffs": { - "values": [ - 0.61976999044418, - 828.15997314453, - 2.4949998855591, - -31214, - 71.100303649902, - -10644, - 104610, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], - "sm_heat_capacity_p": { - "values": [ - 248.5594329834 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -1105813 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -1262898 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - 5.1609997749329 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - 3.0679812431335 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance" - }, - { - "name": "Al(OH)4-", - "symbol": "Al(OH)4-", - "formula": "Al(OH)4-", - "formula_charge": -1, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "3": "solute_hkf88_reaktoro" - }, - "eos_hkf_coeffs": { - "values": [ - 0.8493999838829, - 1295.7600097656, - 0.65700000524521, - -33147, - 55.726501464844, - -114047, - 104030, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], - "sm_heat_capacity_p": { - "values": [ - 96.54020690918 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -1305097 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -1502391 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - 103.55000305176 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - 4.6286010742188 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - 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"name": "S0i" - }, - "atomic_mass": { - "values": [ - 22.9897994995117 - ], - "name": "M0i" - }, - "_label": "element" - }, - { - "symbol": "Mg", - "class_": { - "0": "ELEMENT" - }, - "entropy": { - "values": [ - 32.6699981689453 - ], - "name": "S0i" - }, - "atomic_mass": { - "values": [ - 24.3050003051758 - ], - "name": "M0i" - }, - "_label": "element" - }, - { - "symbol": "Al", - "class_": { - "0": "ELEMENT" - }, - "entropy": { - "values": [ - 28.2999992370605 - ], - "name": "S0i" - }, - "atomic_mass": { - "values": [ - 26.9815006256104 - ], - "name": "M0i" - }, - "_label": "element" - }, - { - "symbol": "Si", - "class_": { - "0": "ELEMENT" - }, - "entropy": { - "values": [ - 18.8099994659424 - ], - "name": "S0i" - }, - "atomic_mass": { - "values": [ - 28.0855007171631 - ], - "name": "M0i" - }, - "_label": "element" - }, - { - "symbol": "Cl", - "class_": { - "0": "ELEMENT" - }, - "entropy": { - "values": [ - 111.540000915527 - ], - "name": "S0i" - }, - "atomic_mass": { - "values": [ - 35.4529991149902 - ], - "name": "M0i" - }, - "_label": "element" - }, - { - "symbol": "K", - "class_": { - "0": "ELEMENT" - }, - "entropy": { - "values": [ - 64.6800003051758 - ], - "name": "S0i" - }, - "atomic_mass": { - "values": [ - 39.0983009338379 - ], - "name": "M0i" - }, - "_label": "element" - }, - { - "symbol": "Ca", - "class_": { - "0": "ELEMENT" - }, - "entropy": { - "values": [ - 41.5900001525879 - ], - "name": "S0i" - }, - "atomic_mass": { - "values": [ - 40.0779991149902 - ], - "name": "M0i" - }, - "_label": "element" - } - ] \ No newline at end of file diff --git a/Resources/databases/aq17-thermofun.json b/Resources/databases/aq17-thermofun.json index 114e5c39..3aa53184 100644 --- a/Resources/databases/aq17-thermofun.json +++ b/Resources/databases/aq17-thermofun.json @@ -1,4 +1,11 @@ -[ +{ + "thermodataset": "aq17-gem", + "datasources": [ + "db.thermohub.org", + "[2017MIR/WAG]" + ], + "date": "10.12.2019 12:58:35", + "substances": [ { "name": "Water HGK", "symbol": "H2O@", @@ -79,7 +86,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1992JOH/OEL]" + ] }, { "name": "Al(OH)2+", @@ -176,7 +185,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2001TAG/SCH]", + "[2017MIR/WAG]" + ] }, { "name": "Al(OH)3 (aq)", @@ -273,7 +285,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2016MIR/WAG]", + "[2017MIR/WAG]" + ] }, { "name": "Al(OH)4-", @@ -370,7 +385,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[2001TAG/SCH]" + ] }, { "name": "Al+3 ion", @@ -467,7 +485,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2001TAG/SCH]", + "[2017MIR/WAG]" + ] }, { "name": "AlH3SiO4+2", @@ -564,7 +585,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2001TAG/SCH]", + "[2017MIR/WAG]" + ] }, { "name": "AlOH+2", @@ -661,7 +685,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2001TAG/SCH]", + "[2017MIR/WAG]" + ] }, { "name": "CH4 (aq)", @@ -792,7 +819,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[2003AKI/DIA]" + ] }, { "name": "CO (aq)", @@ -889,7 +919,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1993SHO/MCK]" + ] }, { "name": "Ca+2 ion", @@ -986,7 +1018,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[1997SHO/SAS]" + ] }, { "name": "CaCl+", @@ -1083,7 +1118,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "CaCl2 (aq)", @@ -1180,7 +1217,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "CaCO3 (aq)", @@ -1277,7 +1316,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "CaHCO3+", @@ -1374,7 +1415,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "CaHSiO3+", @@ -1471,7 +1514,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1997SVE/SHO]", + "[2017MIR/WAG]" + ] }, { "name": "CaOH+", @@ -1568,7 +1614,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "CaSiO3@", @@ -1665,7 +1713,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "Cl- ion", @@ -1762,7 +1812,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1988SHO/HEL]", + "[1988SHO/HEL]" + ] }, { "name": "CO2 (aq)", @@ -1893,7 +1946,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[2003AKI/DIA]" + ] }, { "name": "CO3-2 carbonate ion", @@ -1990,7 +2046,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[1997SHO/SAS]" + ] }, { "name": "H+", @@ -2036,7 +2095,9 @@ 0 ] }, - "_label": "substance" + "datasources": [ + "[1988SHO/HEL]" + ] }, { "name": "H2 (aq)", @@ -2167,7 +2228,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[2003AKI/DIA]" + ] }, { "name": "HCl (aq)", @@ -2264,7 +2328,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1997TAG/ZOT]" + ] }, { "name": "HCO3- bicarbonate ion", @@ -2361,7 +2427,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "HSiO3-", @@ -2458,7 +2526,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[2016MIR/WAG]" + ] }, { "name": "K+ ion", @@ -2555,7 +2626,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1988SHO/HEL]", + "[2017MIR/WAG]" + ] }, { "name": "KAlO2 (aq)", @@ -2652,7 +2726,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[1997POK/HEL]" + ] }, { "name": "KCl (aq)", @@ -2749,7 +2826,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2016MIR/WAG]", + "[2017MIR/WAG]" + ] }, { "name": "KCO3- ", @@ -2846,104 +2926,9 @@ "J/bar" ] }, - "_label": "substance" - }, - { - "name": "KCO3- ", - "symbol": "NaCO3-", - "formula": "KCO3-", - "formula_charge": -1, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "3": "solute_hkf88_reaktoro" - }, - "eos_hkf_coeffs": { - "values": [ - 0.20000000298023, - -233.5, - 6.6714000701904, - -26825, - 7.7692999839783, - -71095, - 142650, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], - "sm_heat_capacity_p": { - "values": [ - -82.314514160156 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_gibbs_energy": { - "values": [ - -789833 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -905329 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - 56.090000152588 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - -0.15198731422424 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "KHCO3@ ", @@ -3040,7 +3025,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "KOH (aq)", @@ -3137,7 +3124,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2016MIR/WAG]", + "[2017MIR/WAG]" + ] }, { "name": "Mg+2 ion", @@ -3234,7 +3224,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[1997SHO/SAS]" + ] }, { "name": "MgCl+", @@ -3331,7 +3324,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "MgCl2 (aq)", @@ -3428,7 +3423,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "MgCO3 (aq)", @@ -3525,7 +3522,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "MgHCO3+", @@ -3622,7 +3621,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "MgHSiO3+", @@ -3719,7 +3720,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[1997SVE/SHO]" + ] }, { "name": "MgOH+", @@ -3816,7 +3820,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "MgSiO3@", @@ -3913,7 +3919,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "Na+ ion", @@ -4010,7 +4018,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1988SHO/HEL]", + "[2017MIR/WAG]" + ] }, { "name": "NaAl(OH)4 (aq)", @@ -4107,7 +4118,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2001TAG/SCH]", + "[2017MIR/WAG]" + ] }, { "name": "NaCl (aq)", @@ -4204,7 +4218,109 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2016MIR/WAG]", + "[2017MIR/WAG]" + ] + }, + { + "name": "NaCO3-", + "symbol": "NaCO3-", + "formula": "NaCO3-", + "formula_charge": -1, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.20000000298023, + -233.5, + 6.6714000701904, + -26825, + 7.7692999839783, + -71095, + 142650, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + -82.314514160156 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -789833 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -901340 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 56.090000152588 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + -0.15198731422424 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "NaHCO3@", @@ -4301,7 +4417,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "NaHSiO3 (aq)", @@ -4398,7 +4516,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]" + ] }, { "name": "NaOH (aq)", @@ -4495,7 +4615,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2016MIR/WAG]", + "[2017MIR/WAG]" + ] }, { "name": "O2 (aq)", @@ -4626,7 +4749,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[2003AKI/DIA]" + ] }, { "name": "OH- hydroxyl ion", @@ -4723,7 +4849,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1988SHO/HEL]", + "[1988SHO/HEL]" + ] }, { "name": "SiO2 (aq)", @@ -4820,7 +4949,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[2017MIR/WAG]", + "[1989SHO/HEL]" + ] }, { "name": "Gibbsite (gbs) Cp coeff from Pokrovskii and Helgeson (1995)", @@ -4949,7 +5081,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Corundum (cor)", @@ -5085,7 +5219,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Kaolinite (kao)", @@ -5221,7 +5357,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Pyrophyllite (prl)", @@ -5357,7 +5495,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Topaz-OH (tpz)", @@ -5493,7 +5633,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Sillimanite (sill)", @@ -5641,7 +5783,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Andalusite (and)", @@ -5777,7 +5921,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Kyanite (ky)", @@ -5913,7 +6059,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Boehmite (bhm)", @@ -6042,7 +6190,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Diaspore (dsp)", @@ -6178,7 +6328,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Graphite (gph)", @@ -6314,7 +6466,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Diamond (diam)", @@ -6450,7 +6604,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Portlandite", @@ -6570,7 +6726,9 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Dolomite-od (odo)", @@ -6718,7 +6876,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Omphacite-Mg (om)", @@ -6854,7 +7014,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Vesuvianite (vsv)", @@ -6990,7 +7152,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Prehnite (pre)", @@ -7126,7 +7290,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Gehlenite (geh)", @@ -7274,7 +7440,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Clinozoisite (cz)", @@ -7410,7 +7578,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Zoisite (zo)", @@ -7546,7 +7716,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Tschermakite-Mg (ts)", @@ -7682,7 +7854,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Tremolite-Mg (tr)", @@ -7818,7 +7992,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Akermanite (ak)", @@ -7954,7 +8130,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Larnite (lrn)", @@ -8102,7 +8280,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Grossular (gr)", @@ -8238,7 +8418,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Merwinite (merw)", @@ -8374,7 +8556,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Rankinite (rnk)", @@ -8510,7 +8694,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Meionite-Ca (me)", @@ -8646,7 +8832,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Pumpellyite-Mg (pump)", @@ -8782,7 +8970,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Tilleyite (ty)", @@ -8918,7 +9108,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Spurrite (spu)", @@ -9054,7 +9246,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Lawsonite (law)", @@ -9190,7 +9384,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Anorthite (an)", @@ -9338,7 +9534,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Wairakite (wrk)", @@ -9474,7 +9672,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Laumontite (lmt)", @@ -9610,7 +9810,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Heulandite (heu)", @@ -9746,7 +9948,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Stilbite (stlb)", @@ -9882,7 +10086,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Tschermak-Ca (cats)", @@ -10018,7 +10224,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Margarite (ma)", @@ -10154,7 +10362,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Aragonite (arag)", @@ -10302,7 +10512,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Calcite (cc)", @@ -10450,7 +10662,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Dolomite (dol)", @@ -10598,7 +10812,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Cceladonite-Mg (ccel)", @@ -10734,7 +10950,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Diopside (di)", @@ -10870,7 +11088,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Monticellite (mont)", @@ -11006,7 +11226,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Lime (lime)", @@ -11142,7 +11364,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Wollastonite (wo)", @@ -11278,7 +11502,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Pseudowollastonite (pswo)", @@ -11414,7 +11640,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Stilpnomelane-Mg (msti)", @@ -11550,7 +11778,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Muscovite (mu)", @@ -11686,7 +11916,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Leucite (lc)", @@ -11834,7 +12066,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Microcline (mic)", @@ -11970,7 +12204,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Sanidine (san)", @@ -12106,7 +12342,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Kalsilite (kals)", @@ -12242,7 +12480,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Sylvite (syv)", @@ -12378,7 +12618,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Eastonite (east)", @@ -12514,7 +12756,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Osumilite1-Mg (osm1)", @@ -12650,7 +12894,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Osumilite2-Mg (osm2)", @@ -12786,7 +13032,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Phlogopite (phl)", @@ -12922,7 +13170,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Celadonite-Mg (cel)", @@ -13058,7 +13308,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Brucite (br)", @@ -13194,7 +13446,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Ttalc-Mg (tats)", @@ -13330,7 +13584,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Sudoite-Mg (sud)", @@ -13466,7 +13722,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Cordierite-Mg (crd)", @@ -13614,7 +13872,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Hcordierite-Mg (hcrd)", @@ -13762,7 +14022,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Enstatite (en)", @@ -13898,7 +14160,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Forsterite (fo)", @@ -14034,7 +14298,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Sapphirine5-Mg (spr5)", @@ -14170,7 +14436,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Pyrope (py)", @@ -14306,7 +14574,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Chrysotile (chr)", @@ -14442,7 +14712,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Talc-Mg (ta)", @@ -14578,7 +14850,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Antigorite (atg)", @@ -14714,7 +14988,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Staurolite-Mg (mst)", @@ -14850,7 +15126,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Amesite-Mg (ames)", @@ -14986,7 +15264,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Sapphirine4-Mg (spr4)", @@ -15122,7 +15402,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Clinochlore (clin)", @@ -15258,7 +15540,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Gedrite-Mg (ged)", @@ -15394,7 +15678,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Chlorite-Mg (afchl)", @@ -15530,7 +15816,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Anthophyllite-Mg (anth)", @@ -15666,7 +15954,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Cummingtonite (cumm)", @@ -15802,7 +16092,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Clinohumite (chum)", @@ -15938,7 +16230,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Spinel (sp)", @@ -16074,7 +16368,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Carpholite-Mg (mcar)", @@ -16210,7 +16506,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Chloritoid-Mg (mctd)", @@ -16346,7 +16644,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Tschermak-Mg (mgts)", @@ -16482,7 +16782,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Magnesite (mag)", @@ -16618,7 +16920,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Periclase (per)", @@ -16754,7 +17058,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Glaucophane-Mg (gl)", @@ -16890,7 +17196,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Meionite-Na (coma)", @@ -17026,7 +17334,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Paragonite (pa)", @@ -17162,7 +17472,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Jadeite (jd)", @@ -17298,7 +17610,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Analcite (anl)", @@ -17434,7 +17748,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Albite (ab)", @@ -17582,7 +17898,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Albite high (abh)", @@ -17718,7 +18036,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Nepheline (ne)", @@ -17866,7 +18186,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Pargasite-Mg (parg)", @@ -18002,7 +18324,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Edenite-Mg (ed)", @@ -18138,7 +18462,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Mizzonite (mizz)", @@ -18274,7 +18600,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Halite (hlt)", @@ -18410,7 +18738,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Phlogopite-Na (naph)", @@ -18546,7 +18876,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Nceladonite-Mg (ncel)", @@ -18682,7 +19014,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Cristobalite (crst)", @@ -18818,7 +19152,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Tridymite (trd)", @@ -18954,7 +19290,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Quartz (q)", @@ -19102,7 +19440,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Coesite (coe)", @@ -19238,7 +19578,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Stishovite (stv)", @@ -19374,7 +19716,9 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]" + ] }, { "name": "Methane (CH4)", @@ -19521,7 +19865,10 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]", + "[1991HOL/POW]" + ] }, { "name": "Carbon monoxide (CO)", @@ -19668,7 +20015,10 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]", + "[1991HOL/POW]" + ] }, { "name": "Carbon dioxide (CO2)", @@ -19815,7 +20165,10 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1991HOL/POW]", + "[1998HOL/POW]" + ] }, { "name": "Hydrogen (H2)", @@ -19962,7 +20315,10 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1991HOL/POW]", + "[1998HOL/POW]" + ] }, { "name": "Water (H2O)", @@ -20109,7 +20465,10 @@ "kbar" ] }, - "_label": "substance" + "datasources": [ + "[1998HOL/POW]", + "[1991HOL/POW]" + ] }, { "name": "Oxygen (O2)", @@ -20256,8 +20615,14 @@ "kbar" ] }, - "_label": "substance" - }, + "datasources": [ + "[1998HOL/POW]", + "[1991HOL/POW]" + ] + } + ], + "reactions": [], + "elements": [ { "symbol": "Zz", "class_": { @@ -20275,7 +20640,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] }, { "symbol": "H", @@ -20294,7 +20661,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] }, { "symbol": "C", @@ -20313,7 +20682,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] }, { "symbol": "O", @@ -20332,7 +20703,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] }, { "symbol": "Na", @@ -20351,7 +20724,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] }, { "symbol": "Mg", @@ -20370,7 +20745,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] }, { "symbol": "Al", @@ -20389,7 +20766,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] }, { "symbol": "Si", @@ -20408,7 +20787,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] }, { "symbol": "Cl", @@ -20427,7 +20808,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] }, { "symbol": "K", @@ -20446,7 +20829,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] }, { "symbol": "Ca", @@ -20465,6 +20850,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "[1998SHO/EA]" + ] } - ] \ No newline at end of file + ] +} \ No newline at end of file diff --git a/Resources/databases/cemdata18-gems-lma-thermofun.json b/Resources/databases/cemdata18-gems-lma-thermofun.json deleted file mode 100644 index 7fc31648..00000000 --- a/Resources/databases/cemdata18-gems-lma-thermofun.json +++ /dev/null @@ -1,52189 +0,0 @@ -[ - { - "name": "H2O l", - "symbol": "H2O@", - "formula": "H2O@", - "formula_charge": 0, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "3": "SC_AQSOLVENT" - }, 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} - ] \ No newline at end of file diff --git a/Resources/databases/cemdata18-thermofun.json b/Resources/databases/cemdata18-thermofun.json index 853d48bd..8c0055c1 100644 --- a/Resources/databases/cemdata18-thermofun.json +++ b/Resources/databases/cemdata18-thermofun.json @@ -1,4 +1,13 @@ -[ +{ + "thermodataset": "cemdata18", + "datasources": [ + "db.thermohub.org", + "[2014THO/HUM]", + "[2019LOT/KUL]", + "https://www.empa.ch/web/s308/thermodynamic-data" + ], + "date": "11.12.2019 10:33:52", + "substances": [ { "name": "H2O l", "symbol": "H2O@", @@ -15,7 +24,7 @@ "TPMethods": [ { "method": { - "31": "water_eos_hgk84_reaktoro" + "32": "water_eos_iapws95_reaktoro" } }, { @@ -70,13 +79,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "SUPCRT:1992:prog: " + ] }, { - "name": "AlOH+2", - "symbol": "AlOH+2", - "formula": "Al(OH)+2", - "formula_charge": 2, + "name": "CaSiO3 aq ", + "symbol": "CaSiO3@", + "formula": "CaSiO3@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -88,42 +99,65 @@ "TPMethods": [ { "method": { - "3": "solute_hkf88_reaktoro" + "0": "cp_ft_equation" }, - "eos_hkf_coeffs": { + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 373.15 + }, + "m_heat_capacity_ft_coeffs": { "values": [ - 0.20468999445438, - -278.13000488281, - 6.8376002311706, - -26639, - 29.79229927063, - -3457, - 172470, + 88.903396606445, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, 0 ], "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" ], "names": [ + "a0", "a1", "a2", "a3", "a4", - "c1", - "c2", - "wref" + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" ] } + }, + { + "method": { + "34": "mv_constant" + } } ], "sm_heat_capacity_p": { "values": [ - 55.971015930176 + 88.903396606445 ], "errors": [ 0 @@ -134,7 +168,7 @@ }, "sm_gibbs_energy": { "values": [ - -692595 + -1517556.9 ], "units": [ "J/mol" @@ -142,7 +176,7 @@ }, "sm_enthalpy": { "values": [ - -767272 + -1668063.2 ], "units": [ "J/mol" @@ -150,7 +184,7 @@ }, "sm_entropy_abs": { "values": [ - -184.93299865723 + -136.68400573731 ], "units": [ "J/(mol*K)" @@ -158,7 +192,7 @@ }, "sm_volume": { "values": [ - -0.27275115251541 + 0 ], "errors": [ 0 @@ -167,13 +201,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "AUG20_GEMS:2001:dat: ", + "" + ] }, { - "name": "AlSO4+", - "symbol": "Al(SO4)+", - "formula": "Al(SO4)+", - "formula_charge": 1, + "name": "SiO3-2 aq ", + "symbol": "SiO3-2", + "formula": "SiO3-2", + "formula_charge": -2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -185,42 +222,65 @@ "TPMethods": [ { "method": { - "3": "solute_hkf88_reaktoro" + "0": "cp_ft_equation" }, - "eos_hkf_coeffs": { + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 373.15 + }, + "m_heat_capacity_ft_coeffs": { "values": [ - 0.13868999481201, - -439.20001220703, - 7.4692997932434, - -25974, - -11.674200057983, - -129914, - 117290, + 119.82599639893, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, 0 ], "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" ], "names": [ + "a0", "a1", "a2", "a3", "a4", - "c1", - "c2", - "wref" + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" ] } + }, + { + "method": { + "34": "mv_constant" + } } ], "sm_heat_capacity_p": { "values": [ - -204.00926208496 + 119.82599639893 ], "errors": [ 0 @@ -231,7 +291,7 @@ }, "sm_gibbs_energy": { "values": [ - -1250429 + -938509.91 ], "units": [ "J/mol" @@ -239,7 +299,7 @@ }, "sm_enthalpy": { "values": [ - -1422669.9526918 + -1098737.2 ], "units": [ "J/mol" @@ -247,7 +307,7 @@ }, "sm_entropy_abs": { "values": [ - -172.3809967041 + -80.199996948242 ], "units": [ "J/(mol*K)" @@ -255,7 +315,7 @@ }, "sm_volume": { "values": [ - -0.60190391540527 + 0 ], "errors": [ 0 @@ -264,13 +324,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "AUG20_GEMS:2001:dat: ", + "Matschei_ea:2007:pap:" + ] }, { - "name": "Al(SO4)2-", - "symbol": "Al(SO4)2-", - "formula": "Al(SO4)2-", - "formula_charge": -1, + "name": "SrSiO3 aq (SiO3-2 + Sr+2 = SrSiO3@)", + "symbol": "SrSiO3@", + "formula": "SrSiO3@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -282,42 +345,65 @@ "TPMethods": [ { "method": { - "3": "solute_hkf88_reaktoro" + "0": "cp_ft_equation" }, - "eos_hkf_coeffs": { + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 373.15 + }, + "m_heat_capacity_ft_coeffs": { "values": [ - 0.68274998664856, - 889.25, - 2.2479000091553, - -31466, - -12.022000312805, - -161447, - 211990, + 78.385696411133, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, 0 ], "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" ], "names": [ + "a0", "a1", "a2", "a3", "a4", - "c1", - "c2", - "wref" + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" ] } + }, + { + "method": { + "34": "mv_constant" + } } ], "sm_heat_capacity_p": { "values": [ - -268.37173461914 + 78.385696411133 ], "errors": [ 0 @@ -328,7 +414,7 @@ }, "sm_gibbs_energy": { "values": [ - -2006304 + -1527290 ], "units": [ "J/mol" @@ -336,7 +422,7 @@ }, "sm_enthalpy": { "values": [ - -2338400 + -1617426.9 ], "units": [ "J/mol" @@ -344,7 +430,7 @@ }, "sm_entropy_abs": { "values": [ - -135.5 + 79.917503356934 ], "units": [ "J/(mol*K)" @@ -352,7 +438,7 @@ }, "sm_volume": { "values": [ - 3.1111853122711 + 1.6373699903488 ], "errors": [ 0 @@ -361,13 +447,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Felmy_ea:2003:pap: ", + " " + ] }, { - "name": "Al+3", - "symbol": "Al+3", - "formula": "Al+3", - "formula_charge": 3, + "name": "HCN aq. ", + "symbol": "HCN@", + "formula": "HC|-1|N|0|@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -379,42 +468,18 @@ "TPMethods": [ { "method": { - "3": "solute_hkf88_reaktoro" - }, - "eos_hkf_coeffs": { - "values": [ - -0.33801999688148, - -1700.7099609375, - 14.518500328064, - -20758, - 10.699999809265, - -80600, - 275300, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" } } ], "sm_heat_capacity_p": { "values": [ - -128.69635009766 + 0 ], "errors": [ 0 @@ -425,7 +490,7 @@ }, "sm_gibbs_energy": { "values": [ - -483708 + 114370 ], "units": [ "J/mol" @@ -433,7 +498,7 @@ }, "sm_enthalpy": { "values": [ - -530630 + 103750 ], "units": [ "J/mol" @@ -441,7 +506,7 @@ }, "sm_entropy_abs": { "values": [ - -325.09698486328 + 131.30000305176 ], "units": [ "J/(mol*K)" @@ -449,7 +514,7 @@ }, "sm_volume": { "values": [ - -4.5242872238159 + 0 ], "errors": [ 0 @@ -458,13 +523,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "JULY_GEMS:2009:dat:" + ] }, { - "name": "AlO+ ( + H2O = Al(OH)2+ )", - "symbol": "AlO+", - "formula": "AlO+", - "formula_charge": 1, + "name": "SCN- (S0 = 144.348 from slop07.dat) ", + "symbol": "SCN-", + "formula": "S|0|C|0|N|-1|- ", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -480,13 +547,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.2170500010252, - -248.11000061035, - 6.724100112915, - -26763, - -2.5982999801636, - -91455, - 95700, + 0.70244002342224, + 936.86999511719, + 2.0708000659943, + -31662, + 10.741399765015, + -49900, + 110730, 0 ], "units": [ @@ -511,7 +578,7 @@ ], "sm_heat_capacity_p": { "values": [ - -125.10720825195 + -39.69161605835 ], "errors": [ 0 @@ -522,7 +589,7 @@ }, "sm_gibbs_energy": { "values": [ - -660420 + 92700 ], "units": [ "J/mol" @@ -530,7 +597,7 @@ }, "sm_enthalpy": { "values": [ - -713640.96808224 + 76400 ], "units": [ "J/mol" @@ -538,7 +605,7 @@ }, "sm_entropy_abs": { "values": [ - -112.96800231934 + 144.01202392578 ], "units": [ "J/(mol*K)" @@ -546,7 +613,7 @@ }, "sm_volume": { "values": [ - 0.03073364123702 + 3.5361840724945 ], "errors": [ 0 @@ -555,13 +622,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "JULY_GEMS:2009:dat:" + ] }, { - "name": "AlO2- ( + 2 H2O = Al(OH)4- )", - "symbol": "AlO2-", - "formula": "AlO2-", - "formula_charge": -1, + "name": "AlSiO5-3 aq ", + "symbol": "AlSiO5-3", + "formula": "AlSiO5-3", + "formula_charge": -3, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -573,42 +642,65 @@ "TPMethods": [ { "method": { - "3": "solute_hkf88_reaktoro" + "0": "cp_ft_equation" }, - "eos_hkf_coeffs": { + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 373.15 + }, + "m_heat_capacity_ft_coeffs": { "values": [ - 0.37220999598503, - 399.54000854492, - -1.5879000425339, - -29441, - 15.239100456238, - -54585, - 174180, + 70.783996582031, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, 0 ], "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" ], "names": [ + "a0", "a1", "a2", "a3", "a4", - "c1", - "c2", - "wref" + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" ] } + }, + { + "method": { + "34": "mv_constant" + } } ], "sm_heat_capacity_p": { "values": [ - -49.041923522949 + 70.783996582031 ], "errors": [ 0 @@ -619,7 +711,7 @@ }, "sm_gibbs_energy": { "values": [ - -827479 + -1769014.2 ], "units": [ "J/mol" @@ -627,7 +719,7 @@ }, "sm_enthalpy": { "values": [ - -925571 + -2027333.4 ], "units": [ "J/mol" @@ -635,7 +727,7 @@ }, "sm_entropy_abs": { "values": [ - -30.208999633789 + -110.40899658203 ], "units": [ "J/(mol*K)" @@ -643,7 +735,7 @@ }, "sm_volume": { "values": [ - 0.94673526287079 + -3.4131700992584 ], "errors": [ 0 @@ -652,13 +744,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "JULY_GEMS:2009:dat:", + "" + ] }, { - "name": "AlO2H aq ( + 2H2O = Al(OH)3 aq )", - "symbol": "AlO2H@", - "formula": "AlO2H@", - "formula_charge": 0, + "name": "Si4O10-4 aq ", + "symbol": "Si4O10-4", + "formula": "Si4O10-4", + "formula_charge": -4, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -670,42 +765,65 @@ "TPMethods": [ { "method": { - "3": "solute_hkf88_reaktoro" + "0": "cp_ft_equation" }, - "eos_hkf_coeffs": { + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 373.15 + }, + "m_heat_capacity_ft_coeffs": { "values": [ - 0.35337999463081, - 84.849998474121, - 5.4131999015808, - -28140, - -23.412900924683, - -132195, - -3000, + 328.5830078125, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, 0 ], "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" ], "names": [ + "a0", "a1", "a2", "a3", "a4", - "c1", - "c2", - "wref" + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" ] } + }, + { + "method": { + "34": "mv_constant" + } } ], "sm_heat_capacity_p": { "values": [ - -209.2121887207 + 328.5830078125 ], "errors": [ 0 @@ -716,7 +834,7 @@ }, "sm_gibbs_energy": { "values": [ - -864277 + -3600808.1 ], "units": [ "J/mol" @@ -724,7 +842,7 @@ }, "sm_enthalpy": { "values": [ - -947125 + -3915984.8 ], "units": [ "J/mol" @@ -732,7 +850,7 @@ }, "sm_entropy_abs": { "values": [ - 20.920000076294 + 305.19799804688 ], "units": [ "J/(mol*K)" @@ -740,7 +858,7 @@ }, "sm_volume": { "values": [ - 1.3009445667267 + 0 ], "errors": [ 0 @@ -749,13 +867,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "JULY_GEMS:2009:dat:", + "Lothenbach_ea:2018:pap:" + ] }, { - "name": "AlSiO5-3 aq ", - "symbol": "AlSiO5-3", - "formula": "AlSiO5-3", - "formula_charge": -3, + "name": "SiO2 aq ( + 2 H2O = Si(OH)4 aq )", + "symbol": "SiO2@", + "formula": "SiO2@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -776,9 +897,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 70.783996582031, - 0, - 0, + 46.944499969482, + 0.034308798611164, + -1129680, 0, 0, 0, @@ -825,7 +946,7 @@ ], "sm_heat_capacity_p": { "values": [ - 70.783996582031 + 44.465400695801 ], "errors": [ 0 @@ -836,7 +957,7 @@ }, "sm_gibbs_energy": { "values": [ - -1769014.2 + -833411 ], "units": [ "J/mol" @@ -844,7 +965,7 @@ }, "sm_enthalpy": { "values": [ - -2027333.4 + -887856.17 ], "units": [ "J/mol" @@ -852,7 +973,7 @@ }, "sm_entropy_abs": { "values": [ - -110.40899658203 + 41.338001251221 ], "units": [ "J/(mol*K)" @@ -860,7 +981,7 @@ }, "sm_volume": { "values": [ - -3.4131700992584 + 1.606330037117 ], "errors": [ 0 @@ -869,12 +990,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Matschei_ea:2007:pap:", + "Slop98_dat:1998:dat:", + "Kulik_ea:2001:pap:" + ] }, { - "name": "CH4 aq", - "symbol": "CH4@", - "formula": "C|-4|H4@", + "name": "FeCl3 aq", + "symbol": "FeCl3@", + "formula": "Fe|3|Cl3@", "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" @@ -891,17 +1016,17 @@ }, "eos_hkf_coeffs": { "values": [ - 0.67616999149322, - 872.78997802734, - 2.3211998939514, - -31397, - 42.094100952148, - 104707, - -31790, - 0 - ], - "units": [ - "cal/(mol*bar)", + 0.66685998439789, + 850.38000488281, + 2.4024000167847, + -31304, + 57.395900726318, + 148930, + -3799, + 0 + ], + "units": [ + "cal/(mol*bar)", "cal/mol", "(cal*K)/mol", "cal/(mol*K)", @@ -922,7 +1047,7 @@ ], "sm_heat_capacity_p": { "values": [ - 277.26419067383 + 368.21725463867 ], "errors": [ 0 @@ -933,7 +1058,7 @@ }, "sm_gibbs_energy": { "values": [ - -34354 + -417505 ], "units": [ "J/mol" @@ -941,7 +1066,7 @@ }, "sm_enthalpy": { "values": [ - -87806 + -564385 ], "units": [ "J/mol" @@ -949,7 +1074,7 @@ }, "sm_entropy_abs": { "values": [ - 87.821998596191 + -131.06076049805 ], "units": [ "J/(mol*K)" @@ -957,7 +1082,7 @@ }, "sm_volume": { "values": [ - 3.739798784256 + 3.594076871872 ], "errors": [ 0 @@ -966,13 +1091,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "CaHCO3+", - "symbol": "Ca(HCO3)+", - "formula": "Ca(HCO3)+", - "formula_charge": 1, + "name": "Al(SO4)2-", + "symbol": "Al(SO4)2-", + "formula": "Al(SO4)2-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -988,13 +1116,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.370600014925, - 126.69999694824, - 5.2519998550415, - -28310, - 41.72200012207, - 83360.0078125, - 30800, + 0.68274998664856, + 889.25, + 2.2479000091553, + -31466, + -12.022000312805, + -161447, + 211990, 0 ], "units": [ @@ -1019,7 +1147,7 @@ ], "sm_heat_capacity_p": { "values": [ - 233.6999206543 + -268.37173461914 ], "errors": [ 0 @@ -1030,7 +1158,7 @@ }, "sm_gibbs_energy": { "values": [ - -1146041 + -2006304 ], "units": [ "J/mol" @@ -1038,7 +1166,7 @@ }, "sm_enthalpy": { "values": [ - -1231942 + -2338400 ], "units": [ "J/mol" @@ -1046,7 +1174,7 @@ }, "sm_entropy_abs": { "values": [ - 66.944000244141 + -135.5 ], "units": [ "J/(mol*K)" @@ -1054,7 +1182,7 @@ }, "sm_volume": { "values": [ - 1.3329811096191 + 3.1111853122711 ], "errors": [ 0 @@ -1063,13 +1191,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "PRONSPREP:1997:prog: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "CaHSiO3+ ( + H2O = CaSiO(OH)3+ )", - "symbol": "Ca(HSiO3)+", - "formula": "Ca(HSiO3)+", - "formula_charge": 1, + "name": "FeSO4 aq", + "symbol": "Fe(SO4)@", + "formula": "Fe(SO4)@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1085,13 +1216,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.1064700037241, - -517.86999511719, - 7.7785000801086, - -25649, - 30.804800033569, - 36619, - 58310.00390625, + 0.19794000685215, + -294.54000854492, + 6.9007000923157, + -26572, + -8.4130992889404, + -79804, + -3800, 0 ], "units": [ @@ -1116,7 +1247,7 @@ ], "sm_heat_capacity_p": { "values": [ - 137.79571533203 + -101.60369110107 ], "errors": [ 0 @@ -1127,7 +1258,7 @@ }, "sm_gibbs_energy": { "values": [ - -1574238 + -848806 ], "units": [ "J/mol" @@ -1135,7 +1266,7 @@ }, "sm_enthalpy": { "values": [ - -1686477.756829 + -993856 ], "units": [ "J/mol" @@ -1143,7 +1274,7 @@ }, "sm_entropy_abs": { "values": [ - -8.3260002136231 + -16.861499786377 ], "units": [ "J/(mol*K)" @@ -1151,7 +1282,7 @@ }, "sm_volume": { "values": [ - -0.67365503311157 + 0.1671876013279 ], "errors": [ 0 @@ -1160,12 +1291,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "PRONSPREP:1997:prog: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "CaOH+", - "symbol": "CaOH+", - "formula": "Ca(OH)+", + "name": "FeSO4+", + "symbol": "Fe(SO4)+", + "formula": "Fe|3|(SO4)+", "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" @@ -1182,13 +1316,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.27243000268936, - -113.0299987793, - 6.1957998275757, - -27322, - 11.128600120544, - -27493, - 44960, + 0.17836999893188, + -342.32000732422, + 7.0885000228882, + -26374, + -5.1340999603272, + -101600, + 99860, 0 ], "units": [ @@ -1213,7 +1347,7 @@ ], "sm_heat_capacity_p": { "values": [ - 6.0492053031921 + -145.92825317383 ], "errors": [ 0 @@ -1224,7 +1358,7 @@ }, "sm_gibbs_energy": { "values": [ - -717024 + -784705 ], "units": [ "J/mol" @@ -1232,7 +1366,7 @@ }, "sm_enthalpy": { "values": [ - 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"m_heat_capacity_ft_coeffs": { + "eos_hkf_coeffs": { "values": [ - 88.903396606445, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, + 0.23861999809742, + -195.21000671387, + 6.5103001594544, + -26982, + 15.339500427246, + -55686, + 178700, 0 ], "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" ], "names": [ - "a0", "a1", "a2", "a3", "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" + "c1", + "c2", + "wref" ] } - }, - { - "method": { - "34": "mv_constant" - } } ], "sm_heat_capacity_p": { "values": [ - 88.903396606445 + -51.280849456787 ], "errors": [ 0 @@ -1538,7 +1658,7 @@ }, "sm_gibbs_energy": { "values": [ - -1517556.9 + -797112 ], "units": [ "J/mol" @@ -1546,7 +1666,7 @@ }, "sm_enthalpy": { "values": [ - -1668063.2 + -938560 ], "units": [ "J/mol" @@ -1554,7 +1674,7 @@ }, "sm_entropy_abs": { "values": [ - 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-1448430 + -1422669.9526918 ], "units": [ "J/mol" @@ -1651,7 +1774,7 @@ }, "sm_entropy_abs": { "values": [ - 20.920000076294 + -172.3809967041 ], "units": [ "J/(mol*K)" @@ -1659,7 +1782,7 @@ }, "sm_volume": { "values": [ - 0.47006338834763 + -0.60190391540527 ], "errors": [ 0 @@ -1668,13 +1791,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "PRONSPREP:1997:prog: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "Cl-", - "symbol": "Cl-", - "formula": "Cl-", - "formula_charge": -1, + "name": "FeHCO3+", + "symbol": "Fe(HCO3)+", + "formula": "FeHCO3+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1690,14 +1816,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.40319991111755, - 480.09991455078, - 5.563000202179, - -28470, - -4.4000000953674, - -57140, - 145600, - 1.8099999427795 + 0.31064000725746, + -19.340000152588, + 5.8190999031067, + -27710, + 43.917499542236, + 82195, + 58310, + 0 ], "units": [ "cal/(mol*bar)", @@ -1721,7 +1847,7 @@ ], "sm_heat_capacity_p": { "values": [ - 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-34224, - 16.450000762939, - -65700, - 96990, + 0.19984999299049, + -289.86999511719, + 6.8822999000549, + -26591, + -6.8306999206543, + -74304, + -3800, 0 ], "units": [ @@ -1818,7 +1947,7 @@ ], "sm_heat_capacity_p": { "values": [ - -24.003158569336 + -90.306671142578 ], "errors": [ 0 @@ -1829,7 +1958,7 @@ }, "sm_gibbs_energy": { "values": [ - -8535.36 + -1211972 ], "units": [ "J/mol" @@ -1837,7 +1966,7 @@ }, "sm_enthalpy": { "values": [ - -129327 + -1368771 ], "units": [ "J/mol" @@ -1845,7 +1974,7 @@ }, "sm_entropy_abs": { "values": [ - 182.00399780273 + -50.87739944458 ], "units": [ "J/(mol*K)" @@ -1853,7 +1982,7 @@ }, "sm_volume": { "values": [ - 4.3904204368591 + 0.18115808069706 ], "errors": [ 0 @@ -1862,13 +1991,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "PRONSPREP:1997:prog: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "CO2 aq", - "symbol": "CO2@", - "formula": "CO2@", - "formula_charge": 0, + "name": "NaSO4-", + "symbol": "Na(SO4)-", + "formula": "Na(SO4)-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1884,13 +2016,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.6246600151062, - 747.10998535156, - 2.813600063324, - -30879, - 40.032501220703, - 88003.9765625, - -2000, + 0.4794499874115, + 392.83999633789, + 4.1989998817444, + -29414, + 13.489899635315, + -45256, + 126060, 0 ], "units": [ @@ -1915,7 +2047,7 @@ ], "sm_heat_capacity_p": { "values": [ - 243.08193969727 + -30.086791992188 ], "errors": [ 0 @@ -1926,7 +2058,7 @@ }, "sm_gibbs_energy": { "values": [ - -386015 + -1010336 ], "units": [ "J/mol" @@ -1934,7 +2066,7 @@ }, "sm_enthalpy": { "values": [ - -413838 + -1146663 ], "units": [ "J/mol" @@ -1942,7 +2074,7 @@ }, "sm_entropy_abs": { "values": [ - 117.57039642334 + 101.75499725342 ], "units": [ "J/(mol*K)" @@ -1950,7 +2082,7 @@ }, "sm_volume": { "values": [ - 3.2806680202484 + 1.8639894723892 ], "errors": [ 0 @@ -1959,13 +2091,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "PRONSPREP:1997:prog: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "CO3-2", - "symbol": "CO3-2", - "formula": "CO3-2", - "formula_charge": -2, + "name": "SrSO4 aq", + "symbol": "Sr(SO4)@", + "formula": "Sr(SO4)@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1981,14 +2116,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.28523999452591, - -398.44000244141, - 6.4141998291016, - -26143, - -3.3206000328064, - -171917, - 339140, - 2.8699998855591 + 0.24381999671459, + -182.50999450684, + 6.4604001045227, + -27035, + -9.6731004714966, + -84183, + -3800, + 0 ], "units": [ "cal/(mol*bar)", @@ -2012,7 +2147,7 @@ ], "sm_heat_capacity_p": { "values": [ - -289.3330078125 + -110.59869384766 ], "errors": [ 0 @@ -2023,7 +2158,7 @@ }, "sm_gibbs_energy": { "values": [ - -527982 + -1321366 ], "units": [ "J/mol" @@ -2031,7 +2166,7 @@ }, "sm_enthalpy": { "values": [ - -675311 + -1451500 ], "units": [ "J/mol" @@ -2039,7 +2174,7 @@ }, "sm_entropy_abs": { "values": [ - -49.999000549316 + 61.588500976562 ], "units": [ "J/(mol*K)" @@ -2047,7 +2182,7 @@ }, "sm_volume": { "values": [ - -0.60577243566513 + 0.50248450040817 ], "errors": [ 0 @@ -2056,13 +2191,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "PRONSPREP:1997:prog: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "FeSO4 aq", - "symbol": "Fe(SO4)@", - "formula": "Fe(SO4)@", - "formula_charge": 0, + "name": "FeCl2+", + "symbol": "FeCl2+", + "formula": "Fe|3|Cl2+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2078,13 +2216,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.19794000685215, - -294.54000854492, - 6.9007000923157, - -26572, - -8.4130992889404, - -79804, - -3800, + 0.35609999299049, + 91.64998626709, + 5.3828001022339, + -28168, + 57.694000244141, + 115846, + 102760, 0 ], "units": [ @@ -2109,7 +2247,7 @@ ], "sm_heat_capacity_p": { "values": [ - -101.60369110107 + 300.71820068359 ], "errors": [ 0 @@ -2120,7 +2258,7 @@ }, "sm_gibbs_energy": { "values": [ - -848806 + -291923 ], "units": [ "J/mol" @@ -2128,7 +2266,7 @@ }, "sm_enthalpy": { "values": [ - -993856 + -385746 ], "units": [ "J/mol" @@ -2136,7 +2274,7 @@ }, "sm_entropy_abs": { "values": [ - -16.861499786377 + -129.66200256348 ], "units": [ "J/(mol*K)" @@ -2144,7 +2282,7 @@ }, "sm_volume": { "values": [ - 0.1671876013279 + 1.0272470712662 ], "errors": [ 0 @@ -2153,13 +2291,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "PRONSPREP:1997:prog: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Fe+2", - "symbol": "Fe+2", - "formula": "Fe+2", - "formula_charge": 2, + "name": "SrHCO3+", + "symbol": "Sr(HCO3)+", + "formula": "SrHCO3+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2175,13 +2316,13 @@ }, "eos_hkf_coeffs": { "values": [ - -0.078670002520084, - -969.68988037109, - 9.5478973388672, - -23780, - 14.78600025177, - -46437, - 143820, + 0.37702000141144, + 142.74000549316, + 5.1820001602173, + -28380, + 37.474601745605, + 71883, + 20580, 0 ], "units": [ @@ -2206,7 +2347,7 @@ ], "sm_heat_capacity_p": { "values": [ - -32.437641143799 + 210.06628417969 ], "errors": [ 0 @@ -2217,7 +2358,7 @@ }, "sm_gibbs_energy": { "values": [ - -91504 + -1157538 ], "units": [ "J/mol" @@ -2225,7 +2366,7 @@ }, "sm_enthalpy": { "values": [ - -92236 + -1239001 ], "units": [ "J/mol" @@ -2233,7 +2374,7 @@ }, "sm_entropy_abs": { "values": [ - -105.85500335693 + 95.939086914062 ], "units": [ "J/(mol*K)" @@ -2241,7 +2382,7 @@ }, "sm_volume": { "values": [ - 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300.71820068359 + -122.49036407471 ], "errors": [ 0 @@ -2799,7 +2956,7 @@ }, "sm_gibbs_energy": { "values": [ - -291923 + -131290 ], "units": [ "J/mol" @@ -2807,7 +2964,7 @@ }, "sm_enthalpy": { "values": [ - -385746 + -167111 ], "units": [ "J/mol" @@ -2815,7 +2972,7 @@ }, "sm_entropy_abs": { "values": [ - -129.66200256348 + 56.735038757324 ], "units": [ "J/(mol*K)" @@ -2823,7 +2980,7 @@ }, "sm_volume": { "values": [ - 1.0272470712662 + 1.7340893745422 ], "errors": [ 0 @@ -2832,13 +2989,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "FeCl3 aq", - "symbol": "FeCl3@", - "formula": "Fe|3|Cl3@", - "formula_charge": 0, + "name": "ClO4- perchlorate ion (not in original NAGRA/PSI TDB)", + "symbol": "ClO4-", + "formula": "Cl|7|O4-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2854,13 +3013,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.66685998439789, - 850.38000488281, - 2.4024000167847, - -31304, - 57.395900726318, - 148930, - -3799, + 0.81410998106003, + 1556.5400390625, + -7.8077001571655, + -34224, + 16.450000762939, + -65700, + 96990, 0 ], "units": [ @@ -2885,7 +3044,7 @@ ], "sm_heat_capacity_p": { "values": [ - 368.21725463867 + -24.003158569336 ], "errors": [ 0 @@ -2896,7 +3055,7 @@ }, "sm_gibbs_energy": { "values": [ - -417505 + -8535.36 ], "units": [ "J/mol" @@ -2904,7 +3063,7 @@ }, "sm_enthalpy": { "values": [ - -564385 + -129327 ], "units": [ "J/mol" @@ -2912,7 +3071,7 @@ }, "sm_entropy_abs": { "values": [ - -131.06076049805 + 182.00399780273 ], "units": [ "J/(mol*K)" @@ -2920,7 +3079,7 @@ }, "sm_volume": { "values": [ - 3.594076871872 + 4.3904204368591 ], "errors": [ 0 @@ -2929,12 +3088,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "FeHSO4+2", - "symbol": "Fe(HSO4)+2", - "formula": "Fe|3|HSO4+2", + "name": "Fe+2", + "symbol": "Fe+2", + "formula": "Fe+2", "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" @@ -2951,13 +3112,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.28251001238823, - -88.039993286133, - 6.0890998840332, - -27426, - 83.831497192383, - 176994, - 195510, + -0.078670002520084, + -969.68988037109, + 9.5478973388672, + -23780, + 14.78600025177, + -46437, + 143820, 0 ], "units": [ @@ -2982,7 +3143,7 @@ ], "sm_heat_capacity_p": { "values": [ - 426.71362304688 + -32.437641143799 ], "errors": [ 0 @@ -2993,7 +3154,7 @@ }, "sm_gibbs_energy": { "values": [ - -787148 + -91504 ], "units": [ "J/mol" @@ -3001,7 +3162,7 @@ }, "sm_enthalpy": { "values": [ - -981913 + -92236 ], "units": [ "J/mol" @@ -3009,7 +3170,7 @@ }, "sm_entropy_abs": { "values": [ - -248.94799804688 + -105.85500335693 ], "units": [ "J/(mol*K)" @@ -3017,7 +3178,7 @@ }, "sm_volume": { "values": [ - 0.2319865822792 + -2.2640464305878 ], "errors": [ 0 @@ -3026,12 +3187,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "FeO+ ( + H2O = Fe(OH)2+ )", - "symbol": "FeO+", - "formula": "Fe|3|O+", + "name": "H+", + "symbol": "H+", + "formula": "H+", "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" @@ -3041,94 +3204,54 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "3": "solute_hkf88_reaktoro" - }, - "eos_hkf_coeffs": { - "values": [ - -0.37117999792099, - -1684.0799560547, - 12.359499931335, - -20827, - -15.398200035095, - -128325, - 71910, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -200.94187927246 + 0 ], "errors": [ 0 - ], - "units": [ - "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -222004 + 0 ], - "units": [ - "J/mol" + "errors": [ + 0 ] }, "sm_enthalpy": { "values": [ - -255086 + 0 ], - "units": [ - "J/mol" + "errors": [ + 0 ] }, "sm_entropy_abs": { "values": [ - -46.442401885986 + 0 ], - "units": [ - "J/(mol*K)" + "errors": [ + 0 ] }, "sm_volume": { "values": [ - -4.2020745277405 + 0 ], "errors": [ 0 - ], - "units": [ - "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "FeO2- ( + 2 H2O = Fe(OH)4- )", - "symbol": "FeO2-", - "formula": "Fe|3|O2-", + "name": "HCO3-", + "symbol": "HCO3-", + "formula": "HCO3-", "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" @@ -3145,14 +3268,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.23837000131607, - -196.02000427246, - 6.5181999206543, - -26979, - -13.320699691773, - -145028, - 146620, - 0 + 0.75621002912521, + 115.05000305176, + 1.2345999479294, + -28266, + 12.939499855042, + -47579, + 127330, + 2.170000076294 ], "units": [ "cal/(mol*bar)", @@ -3176,7 +3299,7 @@ ], "sm_heat_capacity_p": { "values": [ - -234.92835998535 + -34.848838806152 ], "errors": [ 0 @@ -3187,7 +3310,7 @@ }, "sm_gibbs_energy": { "values": [ - -368258 + -586940 ], "units": [ "J/mol" @@ -3195,7 +3318,7 @@ }, "sm_enthalpy": { "values": [ - -443815 + -690010.00426741 ], "units": [ "J/mol" @@ -3203,7 +3326,7 @@ }, "sm_entropy_abs": { "values": [ - 44.350399017334 + 98.449996948242 ], "units": [ "J/(mol*K)" @@ -3211,7 +3334,7 @@ }, "sm_volume": { "values": [ - 0.04515528306365 + 2.4210896492004 ], "errors": [ 0 @@ -3220,13 +3343,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "FeO2H aq ( + H2O = Fe(OH)3 aq)", - "symbol": "FeO2H@", - "formula": "Fe|3|O2H@", - "formula_charge": 0, + "name": "K+", + "symbol": "K+", + "formula": "K+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3242,14 +3367,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.27401000261307, - -109.05000305176, - 6.1775999069214, - -27338, - -37.830001831055, - -182305, - -3000, - 0 + 0.35589998960495, + -147.30000305176, + 5.4349999427795, + -27120, + 7.4000000953674, + -17910, + 19270, + 1.3300000429153 ], "units": [ "cal/(mol*bar)", @@ -3273,7 +3398,7 @@ ], "sm_heat_capacity_p": { "values": [ - -312.13836669922 + 8.388801574707 ], "errors": [ 0 @@ -3284,7 +3409,7 @@ }, "sm_gibbs_energy": { "values": [ - -419858 + -282462 ], "units": [ "J/mol" @@ -3292,7 +3417,7 @@ }, "sm_enthalpy": { "values": [ - -480945 + -252139 ], "units": [ "J/mol" @@ -3300,7 +3425,7 @@ }, "sm_entropy_abs": { "values": [ - 92.884803771973 + 101.04360198975 ], "units": [ "J/(mol*K)" @@ -3308,7 +3433,7 @@ }, "sm_volume": { "values": [ - 0.72093236446381 + 0.90092295408249 ], "errors": [ 0 @@ -3317,13 +3442,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "FeCl+", - "symbol": "FeCl+", - "formula": "FeCl+", - "formula_charge": 1, + "name": "Mg+2", + "symbol": "Mg+2", + "formula": "Mg+2", + "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3339,14 +3466,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.21468000113964, - -253.66999816894, - 6.7400999069214, - -26741, - 24.691200256348, - 11617, - 70030, - 0 + -0.082170002162456, + -859.90002441406, + 8.3899965286255, + -23900, + 20.799999237061, + -58920, + 153720, + 0.66000002622604 ], "units": [ "cal/(mol*bar)", @@ -3370,7 +3497,7 @@ ], "sm_heat_capacity_p": { "values": [ - 86.491630554199 + -21.662090301514 ], "errors": [ 0 @@ -3381,7 +3508,7 @@ }, "sm_gibbs_energy": { "values": [ - -223593 + -453985 ], "units": [ "J/mol" @@ -3389,7 +3516,7 @@ }, "sm_enthalpy": { "values": [ - -258051 + -465929 ], "units": [ "J/mol" @@ -3397,7 +3524,7 @@ }, "sm_entropy_abs": { "values": [ - -42.090999603271 + -138.07200622559 ], "units": [ "J/(mol*K)" @@ -3405,7 +3532,7 @@ }, "sm_volume": { "values": [ - 0.084585458040237 + -2.2013740539551 ], "errors": [ 0 @@ -3414,13 +3541,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "FeCO3 aq", - "symbol": "Fe(CO3)@", - "formula": "FeCO3@", - "formula_charge": 0, + "name": "Na+", + "symbol": "Na+", + "formula": "Na+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3436,13 +3565,13 @@ }, "eos_hkf_coeffs": { "values": [ - -0.060690000653267, - -926.03997802734, - 9.3827991485596, - -23961, - -11.41370010376, - -90233, - -3800, + 0.18389999866486, + -228.5, + 3.2560000419617, + -27260, + 18.180000305176, + -29810, + 33060, 0 ], "units": [ @@ -3467,7 +3596,7 @@ ], "sm_heat_capacity_p": { "values": [ - -123.0252532959 + 38.118228912354 ], "errors": [ 0 @@ -3478,7 +3607,7 @@ }, "sm_gibbs_energy": { "values": [ - -644487 + -261881 ], "units": [ "J/mol" @@ -3486,7 +3615,7 @@ }, "sm_enthalpy": { "values": [ - -763508 + -240280 ], "units": [ "J/mol" @@ -3494,7 +3623,7 @@ }, "sm_entropy_abs": { "values": [ - -58.450500488281 + 58.409000396729 ], "units": [ "J/(mol*K)" @@ -3502,7 +3631,7 @@ }, "sm_volume": { "values": [ - -1.7228463888168 + -0.12079634517431 ], "errors": [ 0 @@ -3511,13 +3640,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "FeHCO3+", - "symbol": "Fe(HCO3)+", - "formula": "FeHCO3+", - "formula_charge": 1, + "name": "NO3-", + "symbol": "NO3-", + "formula": "NO3-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3533,13 +3664,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.31064000725746, - -19.340000152588, - 5.8190999031067, - -27710, - 43.917499542236, - 82195, - 58310, + 0.73160988092422, + 678.23999023438, + -4.6838002204895, + -30594, + 7.6999998092651, + -67250, + 109770, 0 ], "units": [ @@ -3564,7 +3695,7 @@ ], "sm_heat_capacity_p": { "values": [ - 231.4093170166 + -66.802398681641 ], "errors": [ 0 @@ -3575,7 +3706,7 @@ }, "sm_gibbs_energy": { "values": [ - -689860 + -110905 ], "units": [ "J/mol" @@ -3583,7 +3714,7 @@ }, "sm_enthalpy": { "values": [ - -794099 + -206889 ], "units": [ "J/mol" @@ -3591,7 +3722,7 @@ }, "sm_entropy_abs": { "values": [ - -8.8700799942017 + 146.94200134277 ], "units": [ "J/(mol*K)" @@ -3599,7 +3730,7 @@ }, "sm_volume": { "values": [ - 0.8184084892273 + 2.8664808273315 ], "errors": [ 0 @@ -3608,13 +3739,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "FeHSO4+", - "symbol": "Fe(HSO4)+", - "formula": "FeHSO4+", - "formula_charge": 1, + "name": "SO4-2", + "symbol": "SO4-2", + "formula": "S|6|O4-2", + "formula_charge": -2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3630,14 +3763,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.45329999923706, - 328.9700012207, - 4.4499998092651, - -29149, - 58.230499267578, - 134217, - 51210, - 0 + 0.83013987541199, + -198.46000671387, + -6.2122001647949, + -26970, + 1.6399999856949, + -179980, + 314630, + 3.210000038147 ], "units": [ "cal/(mol*bar)", @@ -3661,7 +3794,7 @@ ], "sm_heat_capacity_p": { "values": [ - 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63.060737609863 + -41.561626434326 ], "errors": [ 0 @@ -3769,7 +3904,7 @@ }, "sm_gibbs_energy": { "values": [ - -274461 + -563836 ], "units": [ "J/mol" @@ -3777,7 +3912,7 @@ }, "sm_enthalpy": { "values": [ - -325652 + -550874 ], "units": [ "J/mol" @@ -3785,7 +3920,7 @@ }, "sm_entropy_abs": { "values": [ - -41.840000152588 + -31.506000518799 ], "units": [ "J/(mol*K)" @@ -3793,7 +3928,7 @@ }, "sm_volume": { "values": [ - -1.671288728714 + -1.7757955789566 ], "errors": [ 0 @@ -3802,68 +3937,15 @@ "J/bar" ] }, - "_label": "substance" - }, - { - "name": "H+", - "symbol": "H+", - "formula": "H+", - "formula_charge": 1, - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 0 - ], - "errors": [ - 0 - ] - }, - "sm_gibbs_energy": { - "values": [ - 0 - ], - "errors": [ - 0 - ] - }, - "sm_enthalpy": { - "values": [ - 0 - ], - "errors": [ - 0 - ] - }, - "sm_entropy_abs": { - "values": [ - 0 - ], - "errors": [ - 0 - ] - }, - "sm_volume": { - "values": [ - 0 - ], - "errors": [ - 0 - ] - }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "H2 aq", - "symbol": "H2@", - "formula": "H|0|2@", - "formula_charge": 0, + "name": "AlO2- ( + 2 H2O = Al(OH)4- )", + "symbol": "AlO2-", + "formula": "AlO2-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3879,13 +3961,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.51426988840103, - 477.57998657227, - 3.8729000091553, - -29764, - 27.625099182129, - 50930, - -20900, + 0.37220999598503, + 399.54000854492, + -1.5879000425339, + -29441, + 15.239100456238, + -54585, + 174180, 0 ], "units": [ @@ -3910,7 +3992,7 @@ ], "sm_heat_capacity_p": { "values": [ - 166.85211181641 + -49.041923522949 ], "errors": [ 0 @@ -3921,7 +4003,7 @@ }, "sm_gibbs_energy": { "values": [ - 17729 + -827479 ], "units": [ "J/mol" @@ -3929,7 +4011,7 @@ }, "sm_enthalpy": { "values": [ - -4018 + -925571 ], "units": [ "J/mol" @@ -3937,7 +4019,7 @@ }, "sm_entropy_abs": { "values": [ - 57.738998413086 + -30.208999633789 ], "units": [ "J/(mol*K)" @@ -3945,7 +4027,7 @@ }, "sm_volume": { "values": [ - 2.5264358520508 + 0.94673526287079 ], "errors": [ 0 @@ -3954,13 +4036,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "H2S aq", - "symbol": "H2S@", - "formula": "H2S|-2|@", - "formula_charge": 0, + "name": "CO3-2", + "symbol": "CO3-2", + "formula": "CO3-2", + "formula_charge": -2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3976,14 +4061,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.65096998214722, - 677.23999023438, - 5.9646000862122, - -30590, - 32.29999923706, - 47300, - -10000, - 0 + 0.28523999452591, + -398.44000244141, + 6.4141998291016, + -26143, + -3.3206000328064, + -171917, + 339140, + 2.8699998855591 ], "units": [ "cal/(mol*bar)", @@ -4007,7 +4092,7 @@ ], "sm_heat_capacity_p": { "values": [ - 179.17079162598 + -289.3330078125 ], "errors": [ 0 @@ -4018,7 +4103,7 @@ }, "sm_gibbs_energy": { "values": [ - -27930 + -527982 ], "units": [ "J/mol" @@ -4026,7 +4111,7 @@ }, "sm_enthalpy": { "values": [ - -39025 + -675311 ], "units": [ "J/mol" @@ -4034,7 +4119,7 @@ }, "sm_entropy_abs": { "values": [ - 125.51999664307 + -49.999000549316 ], "units": [ "J/(mol*K)" @@ -4042,7 +4127,7 @@ }, "sm_volume": { "values": [ - 3.4951255321503 + -0.60577243566513 ], "errors": [ 0 @@ -4051,13 +4136,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "HCN aq. ", - "symbol": "HCN@", - "formula": "HC|-1|N|0|@", - "formula_charge": 0, + "name": "FeO2- ( + 2 H2O = Fe(OH)4- )", + "symbol": "FeO2-", + "formula": "Fe|3|O2-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4069,18 +4157,42 @@ "TPMethods": [ { "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.23837000131607, + -196.02000427246, + 6.5181999206543, + -26979, + -13.320699691773, + -145028, + 146620, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] } } ], "sm_heat_capacity_p": { "values": [ - 0 + -234.92835998535 ], "errors": [ 0 @@ -4091,7 +4203,7 @@ }, "sm_gibbs_energy": { "values": [ - 114370 + -368258 ], "units": [ "J/mol" @@ -4099,7 +4211,7 @@ }, "sm_enthalpy": { "values": [ - 103750 + -443815 ], "units": [ "J/mol" @@ -4107,7 +4219,7 @@ }, "sm_entropy_abs": { "values": [ - 131.30000305176 + 44.350399017334 ], "units": [ "J/(mol*K)" @@ -4115,7 +4227,7 @@ }, "sm_volume": { "values": [ - 0 + 0.04515528306365 ], "errors": [ 0 @@ -4124,12 +4236,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "HCO3-", - "symbol": "HCO3-", - "formula": "HCO3-", + "name": "HS-", + "symbol": "HS-", + "formula": "HS|-2|-", "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" @@ -4146,14 +4261,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.75621002912521, - 115.05000305176, - 1.2345999479294, - -28266, - 12.939499855042, - -47579, - 127330, - 2.170000076294 + 0.50118988752365, + 497.98999023438, + 3.4765000343323, + -29849, + 3.420000076294, + -62700, + 144100, + 0 ], "units": [ "cal/(mol*bar)", @@ -4177,7 +4292,7 @@ ], "sm_heat_capacity_p": { "values": [ - -34.848838806152 + -93.927001953125 ], "errors": [ 0 @@ -4188,7 +4303,7 @@ }, "sm_gibbs_energy": { "values": [ - -586940 + 11969 ], "units": [ "J/mol" @@ -4196,7 +4311,7 @@ }, "sm_enthalpy": { "values": [ - -690010.00426741 + -16217 ], "units": [ "J/mol" @@ -4204,7 +4319,7 @@ }, "sm_entropy_abs": { "values": [ - 98.449996948242 + 68.198997497559 ], "units": [ "J/(mol*K)" @@ -4212,7 +4327,7 @@ }, "sm_volume": { "values": [ - 2.4210896492004 + 2.0209531784058 ], "errors": [ 0 @@ -4221,13 +4336,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "HS-", - "symbol": "HS-", - "formula": "HS|-2|-", - "formula_charge": -1, + "name": "AlOH+2", + "symbol": "AlOH+2", + "formula": "Al(OH)+2", + "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4243,13 +4361,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.50118988752365, - 497.98999023438, - 3.4765000343323, - -29849, - 3.420000076294, - -62700, - 144100, + 0.20468999445438, + -278.13000488281, + 6.8376002311706, + -26639, + 29.79229927063, + -3457, + 172470, 0 ], "units": [ @@ -4274,7 +4392,7 @@ ], "sm_heat_capacity_p": { "values": [ - -93.927001953125 + 55.971015930176 ], "errors": [ 0 @@ -4285,7 +4403,7 @@ }, "sm_gibbs_energy": { "values": [ - 11969 + -692595 ], "units": [ "J/mol" @@ -4293,7 +4411,7 @@ }, "sm_enthalpy": { "values": [ - -16217 + -767272 ], "units": [ "J/mol" @@ -4301,7 +4419,7 @@ }, "sm_entropy_abs": { "values": [ - 68.198997497559 + -184.93299865723 ], "units": [ "J/(mol*K)" @@ -4309,7 +4427,7 @@ }, "sm_volume": { "values": [ - 2.0209531784058 + -0.27275115251541 ], "errors": [ 0 @@ -4318,13 +4436,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "HSO3-", - "symbol": "HSO3-", - "formula": "HS|4|O3-", - "formula_charge": -1, + "name": "AlO+ ( + H2O = Al(OH)2+ )", + "symbol": "AlO+", + "formula": "AlO+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4340,13 +4461,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.67014002799988, - 858.15991210938, - 2.3770999908447, - -31338, - 15.694899559021, - -33198, - 112330, + 0.2170500010252, + -248.11000061035, + 6.724100112915, + -26763, + -2.5982999801636, + -91455, + 95700, 0 ], "units": [ @@ -4371,7 +4492,7 @@ ], "sm_heat_capacity_p": { "values": [ - -5.3755111694336 + -125.10720825195 ], "errors": [ 0 @@ -4382,7 +4503,7 @@ }, "sm_gibbs_energy": { "values": [ - -529098 + -660420 ], "units": [ "J/mol" @@ -4390,7 +4511,7 @@ }, "sm_enthalpy": { "values": [ - -627701 + -713640.96808224 ], "units": [ "J/mol" @@ -4398,7 +4519,7 @@ }, "sm_entropy_abs": { "values": [ - 139.74560546875 + -112.96800231934 ], "units": [ "J/(mol*K)" @@ -4406,7 +4527,7 @@ }, "sm_volume": { "values": [ - 3.2956838607788 + 0.03073364123702 ], "errors": [ 0 @@ -4415,13 +4536,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "HSO4-", - "symbol": "HSO4-", - "formula": "HS|6|O4-", - "formula_charge": -1, + "name": "AlO2H aq ( + 2H2O = Al(OH)3 aq )", + "symbol": "AlO2H@", + "formula": "AlO2H@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4437,13 +4561,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.69788002967834, - 925.90002441406, - 2.1108000278473, - -31618, - 20.096099853516, - -19550, - 117480, + 0.35337999463081, + 84.849998474121, + 5.4131999015808, + -28140, + -23.412900924683, + -132195, + -3000, 0 ], "units": [ @@ -4468,7 +4592,7 @@ ], "sm_heat_capacity_p": { "values": [ - 22.680011749268 + -209.2121887207 ], "errors": [ 0 @@ -4479,7 +4603,7 @@ }, "sm_gibbs_energy": { "values": [ - -755805 + -864277 ], "units": [ "J/mol" @@ -4487,7 +4611,7 @@ }, "sm_enthalpy": { "values": [ - -889233 + -947125 ], "units": [ "J/mol" @@ -4495,7 +4619,7 @@ }, "sm_entropy_abs": { "values": [ - 125.51999664307 + 20.920000076294 ], "units": [ "J/(mol*K)" @@ -4503,7 +4627,7 @@ }, "sm_volume": { "values": [ - 3.4841170310974 + 1.3009445667267 ], "errors": [ 0 @@ -4512,13 +4636,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "HSiO3- ( + H2O = SiO(OH)3- )", - "symbol": "HSiO3-", - "formula": "HSiO3-", - "formula_charge": -1, + "name": "CaOH+", + "symbol": "CaOH+", + "formula": "Ca(OH)+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4534,13 +4661,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.29734998941421, - -51.810001373291, - 5.9467000961304, - -27575, - 8.1488962173462, - -73123, - 155110, + 0.27243000268936, + -113.0299987793, + 6.1957998275757, + -27322, + 11.128600120544, + -27493, + 44960, 0 ], "units": [ @@ -4565,7 +4692,7 @@ ], "sm_heat_capacity_p": { "values": [ - -87.199951171875 + 6.0492053031921 ], "errors": [ 0 @@ -4576,7 +4703,7 @@ }, "sm_gibbs_energy": { "values": [ - -1014598.01 + -717024 ], "units": [ "J/mol" @@ -4584,7 +4711,7 @@ }, "sm_enthalpy": { "values": [ - -1144680 + -751649 ], "units": [ "J/mol" @@ -4592,7 +4719,7 @@ }, "sm_entropy_abs": { "values": [ - 20.920000076294 + 28.032800674439 ], "units": [ "J/(mol*K)" @@ -4600,7 +4727,7 @@ }, "sm_volume": { "values": [ - 0.45258674025536 + 0.57624769210815 ], "errors": [ 0 @@ -4609,13 +4736,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "K+", - "symbol": "K+", - "formula": "K+", - "formula_charge": 1, + "name": "FeOH+2", + "symbol": "FeOH+2", + "formula": "Fe|3|(OH)+2", + "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4631,14 +4761,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.35589998960495, - -147.30000305176, - 5.4349999427795, - -27120, - 7.4000000953674, - -17910, - 19270, - 1.3300000429153 + -0.11562000215054, + -1060.0899658203, + 9.9076995849609, + -23407, + 14.610199928284, + -47048, + 143820, + 0 ], "units": [ "cal/(mol*bar)", @@ -4662,7 +4792,7 @@ ], "sm_heat_capacity_p": { "values": [ - 8.388801574707 + -33.692680358887 ], "errors": [ 0 @@ -4673,7 +4803,7 @@ }, "sm_gibbs_energy": { "values": [ - -282462 + -241868 ], "units": [ "J/mol" @@ -4681,7 +4811,7 @@ }, "sm_enthalpy": { "values": [ - -252139 + -292789 ], "units": [ "J/mol" @@ -4689,7 +4819,7 @@ }, "sm_entropy_abs": { "values": [ - 101.04360198975 + -106.27400207519 ], "units": [ "J/(mol*K)" @@ -4697,7 +4827,7 @@ }, "sm_volume": { "values": [ - 0.90092295408249 + -2.5340509414673 ], "errors": [ 0 @@ -4706,13 +4836,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "KOH aq", - "symbol": "KOH@", - "formula": "KOH@", - "formula_charge": 0, + "name": "FeO+ ( + H2O = Fe(OH)2+ )", + "symbol": "FeO+", + "formula": "Fe|3|O+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4728,13 +4861,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.37937998771668, - 148.38999938965, - 5.1619000434875, - -28402, - -6.1240000724792, - -72104, - -5000, + -0.37117999792099, + -1684.0799560547, + 12.359499931335, + -20827, + -15.398200035095, + -128325, + 71910, 0 ], "units": [ @@ -4759,7 +4892,7 @@ ], "sm_heat_capacity_p": { "values": [ - -85.021926879883 + -200.94187927246 ], "errors": [ 0 @@ -4770,7 +4903,7 @@ }, "sm_gibbs_energy": { "values": [ - -437107 + -222004 ], "units": [ "J/mol" @@ -4778,7 +4911,7 @@ }, "sm_enthalpy": { "values": [ - -474146 + -255086 ], "units": [ "J/mol" @@ -4786,7 +4919,7 @@ }, "sm_entropy_abs": { "values": [ - 108.36599731445 + -46.442401885986 ], "units": [ "J/(mol*K)" @@ -4794,7 +4927,7 @@ }, "sm_volume": { "values": [ - 1.4964950084686 + -4.2020745277405 ], "errors": [ 0 @@ -4803,13 +4936,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "KSO4-", - "symbol": "K(SO4)-", - "formula": "KSO4-", - "formula_charge": -1, + "name": "FeO2H aq ( + H2O = Fe(OH)3 aq)", + "symbol": "FeO2H@", + "formula": "Fe|3|O2H@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4825,13 +4961,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.59407997131348, - 672.73999023438, - 3.0989000797272, - -30571, - 9.908896446228, - -52549, - 109960, + 0.27401000261307, + -109.05000305176, + 6.1775999069214, + -27338, + -37.830001831055, + -182305, + -3000, 0 ], "units": [ @@ -4856,7 +4992,7 @@ ], "sm_heat_capacity_p": { "values": [ - -45.133567810059 + -312.13836669922 ], "errors": [ 0 @@ -4867,7 +5003,7 @@ }, "sm_gibbs_energy": { "values": [ - -1031773 + -419858 ], "units": [ "J/mol" @@ -4875,7 +5011,7 @@ }, "sm_enthalpy": { "values": [ - -1158766 + -480945 ], "units": [ "J/mol" @@ -4883,7 +5019,7 @@ }, "sm_entropy_abs": { "values": [ - 146.44000244141 + 92.884803771973 ], "units": [ "J/(mol*K)" @@ -4891,7 +5027,7 @@ }, "sm_volume": { "values": [ - 2.746396780014 + 0.72093236446381 ], "errors": [ 0 @@ -4900,13 +5036,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "MgCO3 aq", - "symbol": "Mg(CO3)@", - "formula": "Mg(CO3)@", - "formula_charge": 0, + "name": "FeOH+", + "symbol": "FeOH+", + "formula": "FeOH+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4922,13 +5061,13 @@ }, "eos_hkf_coeffs": { "values": [ - -0.054500002413988, - -911.29998779297, - 9.3319997787476, - -24020, - -10.498999595642, - -87060, - -3799.9997558594, + -0.025609999895096, + -840.28997802734, + 9.0456972122192, + -24315, + 21.409299850464, + 209, + 70030, 0 ], "units": [ @@ -4953,7 +5092,7 @@ ], "sm_heat_capacity_p": { "values": [ - -116.50036621094 + 63.060737609863 ], "errors": [ 0 @@ -4964,7 +5103,7 @@ }, "sm_gibbs_energy": { "values": [ - -998975 + -274461 ], "units": [ "J/mol" @@ -4972,7 +5111,7 @@ }, "sm_enthalpy": { "values": [ - -1132116 + -325652 ], "units": [ "J/mol" @@ -4980,7 +5119,7 @@ }, "sm_entropy_abs": { "values": [ - -100.41999816894 + -41.840000152588 ], "units": [ "J/(mol*K)" @@ -4988,7 +5127,7 @@ }, "sm_volume": { "values": [ - -1.6776192188263 + -1.671288728714 ], "errors": [ 0 @@ -4997,13 +5136,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "MgHCO3+", - "symbol": "Mg(HCO3)+", - "formula": "Mg(HCO3)+", - "formula_charge": 1, + "name": "HSO3-", + "symbol": "HSO3-", + "formula": "HS|4|O3-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5019,13 +5161,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.3270999789238, - 20.60000038147, - 5.6690001487732, - -27880.001953125, - 47.284000396729, - 93400, - 59899.99609375, + 0.67014002799988, + 858.15991210938, + 2.3770999908447, + -31338, + 15.694899559021, + -33198, + 112330, 0 ], "units": [ @@ -5050,7 +5192,7 @@ ], "sm_heat_capacity_p": { "values": [ - 254.41552734375 + -5.3755111694336 ], "errors": [ 0 @@ -5061,7 +5203,7 @@ }, "sm_gibbs_energy": { "values": [ - -1047022 + -529098 ], "units": [ 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-5213,13 +5361,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.23104999959469, - -213.64999389648, - 6.5826997756958, - -26906, - 32.000801086426, - 32394, - 84490, + 0.37937998771668, + 148.38999938965, + 5.1619000434875, + -28402, + -6.1240000724792, + -72104, + -5000, 0 ], "units": [ @@ -5244,7 +5392,7 @@ ], "sm_heat_capacity_p": { "values": [ - 129.22848510742 + -85.021926879883 ], "errors": [ 0 @@ -5255,7 +5403,7 @@ }, "sm_gibbs_energy": { "values": [ - -625868 + -437107 ], "units": [ "J/mol" @@ -5263,7 +5411,7 @@ }, "sm_enthalpy": { "values": [ - -690018 + -474146 ], "units": [ "J/mol" @@ -5271,7 +5419,7 @@ }, "sm_entropy_abs": { "values": [ - -79.914398193359 + 108.36599731445 ], "units": [ "J/(mol*K)" @@ -5279,7 +5427,7 @@ }, "sm_volume": { "values": [ - 0.16414569318295 + 1.4964950084686 ], "errors": [ 0 @@ -5288,13 +5436,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "MgSO4 aq", - "symbol": "MgSO4@", - "formula": "Mg(SO4)@", - "formula_charge": 0, + "name": "MgOH+", + "symbol": "MgOH+", + "formula": "Mg(OH)+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5310,13 +5461,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.19984999299049, - -289.86999511719, - 6.8822999000549, - -26591, - -6.8306999206543, - -74304, - -3800, + 0.23104999959469, + -213.64999389648, + 6.5826997756958, + -26906, + 32.000801086426, + 32394, + 84490, 0 ], "units": [ @@ -5341,7 +5492,7 @@ ], "sm_heat_capacity_p": { "values": [ - -90.306671142578 + 129.22848510742 ], "errors": [ 0 @@ -5352,7 +5503,7 @@ }, "sm_gibbs_energy": { "values": [ - -1211972 + -625868 ], "units": [ "J/mol" @@ -5360,7 +5511,7 @@ }, "sm_enthalpy": { "values": [ - -1368771 + -690018 ], "units": [ "J/mol" @@ -5368,7 +5519,7 @@ }, "sm_entropy_abs": { "values": [ - -50.87739944458 + -79.914398193359 ], "units": [ "J/(mol*K)" @@ -5376,7 +5527,7 @@ }, "sm_volume": { "values": [ - 0.18115808069706 + 0.16414569318295 ], "errors": [ 0 @@ -5385,13 +5536,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Mg+2", - "symbol": "Mg+2", - "formula": "Mg+2", - "formula_charge": 2, + "name": "NH4+", + "symbol": "NH4+", + "formula": "N|-3|H4+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5407,14 +5561,14 @@ }, "eos_hkf_coeffs": { "values": [ - -0.082170002162456, - -859.90002441406, - 8.3899965286255, - -23900, - 20.799999237061, - -58920, - 153720, - 0.66000002622604 + 0.38762998580933, + 234.47999572754, + 8.5604934692383, + -28759, + 17.450000762939, + -210, + 15020, + 0 ], "units": [ "cal/(mol*bar)", @@ -5438,7 +5592,7 @@ ], "sm_heat_capacity_p": { "values": [ - -21.662090301514 + 67.107055664062 ], "errors": [ 0 @@ -5449,7 +5603,7 @@ }, "sm_gibbs_energy": { "values": [ - -453985 + -79395 ], "units": [ "J/mol" @@ -5457,7 +5611,7 @@ }, "sm_enthalpy": { "values": [ - -465929 + -133257 ], "units": [ "J/mol" @@ -5465,7 +5619,7 @@ }, "sm_entropy_abs": { "values": [ - -138.07200622559 + 111.16889953613 ], "units": [ "J/(mol*K)" @@ -5473,7 +5627,7 @@ }, "sm_volume": { "values": [ - -2.2013740539551 + 1.8084466457367 ], "errors": [ 0 @@ -5482,12 +5636,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "NH3 aq", - "symbol": "NH3@", - "formula": "N|-3|H3@", + "name": "NaOH aq", + "symbol": "NaOH@", + "formula": "NaOH@", "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" @@ -5504,13 +5661,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.50910997390747, - 279.70001220703, - 8.6247997283935, - -28946, - 20.299999237061, - -11700, - -5000, + 0.22337999939918, + -232.86999511719, + 6.668300151825, + -26826, + 4.0145998001099, + -36863, + -3000, 0 ], "units": [ @@ -5535,7 +5692,7 @@ ], "sm_heat_capacity_p": { "values": [ - 76.892997741699 + -13.401419639587 ], "errors": [ 0 @@ -5546,7 +5703,7 @@ }, "sm_gibbs_energy": { "values": [ - -26670 + -418124 ], "units": [ "J/mol" @@ -5554,7 +5711,7 @@ }, "sm_enthalpy": { "values": [ - -81530 + -470135 ], "units": [ "J/mol" @@ -5562,7 +5719,7 @@ }, "sm_entropy_abs": { "values": [ - 107.82199859619 + 44.768798828125 ], "units": [ "J/(mol*K)" @@ -5570,7 +5727,7 @@ }, "sm_volume": { "values": [ - 2.4446001052856 + 0.35092559456825 ], "errors": [ 0 @@ -5579,13 +5736,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "NH4+", - "symbol": "NH4+", - "formula": "N|-3|H4+", - "formula_charge": 1, + "name": "OH-", + "symbol": "OH-", + "formula": "OH-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5601,14 +5761,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.38762998580933, - 234.47999572754, - 8.5604934692383, - -28759, - 17.450000762939, - -210, - 15020, - 0 + 0.12526999413967, + 7.3800001144409, + 1.8423000574112, + -27821, + 4.1500000953674, + -103460, + 172460, + 1.3999999761581 ], "units": [ "cal/(mol*bar)", @@ -5632,7 +5792,7 @@ ], "sm_heat_capacity_p": { "values": [ - 67.107055664062 + -136.33808898926 ], "errors": [ 0 @@ -5643,7 +5803,7 @@ }, "sm_gibbs_energy": { "values": [ - -79395 + -157270 ], "units": [ "J/mol" @@ -5651,7 +5811,7 @@ }, "sm_enthalpy": { "values": [ - -133257 + -230009 ], "units": [ "J/mol" @@ -5659,7 +5819,7 @@ }, "sm_entropy_abs": { "values": [ - 111.16889953613 + -10.711039543152 ], "units": [ "J/(mol*K)" @@ -5667,7 +5827,7 @@ }, "sm_volume": { "values": [ - 1.8084466457367 + -0.47078430652618 ], "errors": [ 0 @@ -5676,13 +5836,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "N2 aq", - "symbol": "N2@", - "formula": "N|0|2@", - "formula_charge": 0, + "name": "S2O3-2", + "symbol": "S2O3-2", + "formula": "S|2|2O3-2", + "formula_charge": -2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5698,13 +5861,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.6204599738121, - 736.84997558594, - 2.8538999557495, - -30836, - 35.79109954834, - 83725.9765625, - -34680, + 0.66684997081757, + 1249.5100097656, + -7.7280998229981, + -32955, + -0.057700000703335, + -147066, + 296940, 0 ], "units": [ @@ -5729,7 +5892,7 @@ ], "sm_heat_capacity_p": { "values": [ - 234.15531921387 + -238.46650695801 ], "errors": [ 0 @@ -5740,7 +5903,7 @@ }, "sm_gibbs_energy": { "values": [ - 18194 + -519989 ], "units": [ "J/mol" @@ -5748,7 +5911,7 @@ }, "sm_enthalpy": { "values": [ - -10368 + -649855 ], "units": [ "J/mol" @@ -5756,7 +5919,7 @@ }, "sm_entropy_abs": { "values": [ - 95.814002990723 + 66.943977355957 ], "units": [ "J/(mol*K)" @@ -5764,7 +5927,7 @@ }, "sm_volume": { "values": [ - 3.3406913280487 + 2.7592308521271 ], "errors": [ 0 @@ -5773,13 +5936,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "NaSO4-", - "symbol": "Na(SO4)-", - "formula": "Na(SO4)-", - "formula_charge": -1, + "name": "SO3-2", + "symbol": "SO3-2", + "formula": "S|4|O3-2", + "formula_charge": -2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5795,13 +5961,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.4794499874115, - 392.83999633789, - 4.1989998817444, - -29414, - 13.489899635315, - -45256, - 126060, + 0.24631999433041, + -176.91000366211, + 6.4493999481201, + -27058, + -2.7967000007629, + -167843, + 332100, 0 ], "units": [ @@ -5826,7 +5992,7 @@ ], "sm_heat_capacity_p": { "values": [ - -30.086791992188 + -280.99371337891 ], "errors": [ 0 @@ -5837,7 +6003,7 @@ }, "sm_gibbs_energy": { "values": [ - -1010336 + -487886 ], "units": [ "J/mol" @@ -5845,7 +6011,7 @@ }, "sm_enthalpy": { "values": [ - -1146663 + -636886 ], "units": [ "J/mol" @@ -5853,7 +6019,7 @@ }, "sm_entropy_abs": { "values": [ - 101.75499725342 + -29.288000106811 ], "units": [ "J/(mol*K)" @@ -5861,7 +6027,7 @@ }, "sm_volume": { "values": [ - 1.8639894723892 + -0.41159901022911 ], "errors": [ 0 @@ -5870,12 +6036,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Na+", - "symbol": "Na+", - "formula": "Na+", + "name": "SrOH+", + "symbol": "SrOH+", + "formula": "Sr(OH)+", "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" @@ -5892,12 +6061,12 @@ }, "eos_hkf_coeffs": { "values": [ - 0.18389999866486, - -228.5, - 3.2560000419617, - -27260, - 18.180000305176, - -29810, + 0.28619998693466, + -79.219993591309, + 6.0585999488831, + -27462, + 4.7575998306274, + -45826, 33060, 0 ], @@ -5923,7 +6092,7 @@ ], "sm_heat_capacity_p": { "values": [ - 38.118228912354 + -31.658376693726 ], "errors": [ 0 @@ -5934,7 +6103,7 @@ }, "sm_gibbs_energy": { "values": [ - -261881 + -725159 ], "units": [ "J/mol" @@ -5942,7 +6111,7 @@ }, "sm_enthalpy": { "values": [ - -240280 + -754135.99866859 ], "units": [ "J/mol" @@ -5950,7 +6119,7 @@ }, "sm_entropy_abs": { "values": [ - 58.409000396729 + 61.086399078369 ], "units": [ "J/(mol*K)" @@ -5958,7 +6127,7 @@ }, "sm_volume": { "values": [ - -0.12079634517431 + 0.70988637208939 ], "errors": [ 0 @@ -5967,13 +6136,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "NaCO3-", - "symbol": "Na(CO3)-", - "formula": "NaCO3-", - "formula_charge": -1, + "name": "Fe+3", + "symbol": "Fe+3", + "formula": "Fe|3|+3", + "formula_charge": 3, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5989,13 +6161,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.23861999809742, - -195.21000671387, - 6.5103001594544, - -26982, - 15.339500427246, - -55686, - 178700, + -0.24255999922752, + -1369.6099853516, + 11.114100456238, + -22127, + 19.045900344849, + -68233, + 258120, 0 ], "units": [ @@ -6020,7 +6192,7 @@ ], "sm_heat_capacity_p": { "values": [ - -51.280849456787 + -76.713775634766 ], "errors": [ 0 @@ -6031,7 +6203,7 @@ }, "sm_gibbs_energy": { "values": [ - -797112 + -17185 ], "units": [ "J/mol" @@ -6039,7 +6211,7 @@ }, "sm_enthalpy": { "values": [ - -938560 + -49582 ], "units": [ "J/mol" @@ -6047,7 +6219,7 @@ }, "sm_entropy_abs": { "values": [ - -44.310001373291 + -277.39898681641 ], "units": [ "J/(mol*K)" @@ -6055,7 +6227,7 @@ }, "sm_volume": { "values": [ - -0.042081188410521 + -3.7790267467499 ], "errors": [ 0 @@ -6064,12 +6236,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Shock_ea:1997:pap: ", + "GEMS_AUG20:2001:dat: " + ] }, { - "name": "NaHCO3 aq", - "symbol": "Na(HCO3)@", - "formula": "NaHCO3@", + "name": "CH4 aq", + "symbol": "CH4@", + "formula": "C|-4|H4@", "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" @@ -6086,13 +6261,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.61729997396469, - 729.42999267578, - 2.8759999275208, - -30805, - 33.879001617432, - 67193, - -3800, + 0.67616999149322, + 872.78997802734, + 2.3211998939514, + -31397, + 42.094100952148, + 104707, + -31790, 0 ], "units": [ @@ -6117,7 +6292,7 @@ ], "sm_heat_capacity_p": { "values": [ - 200.32768249512 + 277.26419067383 ], "errors": [ 0 @@ -6128,7 +6303,7 @@ }, "sm_gibbs_energy": { "values": [ - -847394 + -34354 ], "units": [ "J/mol" @@ -6136,7 +6311,7 @@ }, "sm_enthalpy": { "values": [ - -929500 + -87806 ], "units": [ "J/mol" @@ -6144,7 +6319,7 @@ }, "sm_entropy_abs": { "values": [ - 154.72399902344 + 87.821998596191 ], "units": [ "J/(mol*K)" @@ -6152,7 +6327,7 @@ }, "sm_volume": { "values": [ - 3.2318484783173 + 3.739798784256 ], "errors": [ 0 @@ -6161,13 +6336,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "NaOH aq", - "symbol": "NaOH@", - "formula": "NaOH@", - "formula_charge": 0, + "name": "CaHCO3+", + "symbol": "Ca(HCO3)+", + "formula": "Ca(HCO3)+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6183,13 +6361,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.22337999939918, - -232.86999511719, - 6.668300151825, - -26826, - 4.0145998001099, - -36863, - -3000, + 0.370600014925, + 126.69999694824, + 5.2519998550415, + -28310, + 41.72200012207, + 83360.0078125, + 30800, 0 ], "units": [ @@ -6214,7 +6392,7 @@ ], "sm_heat_capacity_p": { "values": [ - -13.401419639587 + 233.6999206543 ], "errors": [ 0 @@ -6225,7 +6403,7 @@ }, "sm_gibbs_energy": { "values": [ - -418124 + -1146041 ], "units": [ "J/mol" @@ -6233,7 +6411,7 @@ }, "sm_enthalpy": { "values": [ - -470135 + -1231942 ], "units": [ "J/mol" @@ -6241,7 +6419,7 @@ }, "sm_entropy_abs": { "values": [ - 44.768798828125 + 66.944000244141 ], "units": [ "J/(mol*K)" @@ -6249,7 +6427,7 @@ }, "sm_volume": { "values": [ - 0.35092559456825 + 1.3329811096191 ], "errors": [ 0 @@ -6258,13 +6436,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "NO3-", - "symbol": "NO3-", - "formula": "NO3-", - "formula_charge": -1, + "name": "CaHSiO3+ ( + H2O = CaSiO(OH)3+ )", + "symbol": "Ca(HSiO3)+", + "formula": "Ca(HSiO3)+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6280,13 +6461,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.73160988092422, - 678.23999023438, - -4.6838002204895, - -30594, - 7.6999998092651, - -67250, - 109770, + 0.1064700037241, + -517.86999511719, + 7.7785000801086, + -25649, + 30.804800033569, + 36619, + 58310.00390625, 0 ], "units": [ @@ -6311,7 +6492,7 @@ ], "sm_heat_capacity_p": { "values": [ - -66.802398681641 + 137.79571533203 ], "errors": [ 0 @@ -6322,7 +6503,7 @@ }, "sm_gibbs_energy": { "values": [ - -110905 + -1574238 ], "units": [ "J/mol" @@ -6330,7 +6511,7 @@ }, "sm_enthalpy": { "values": [ - -206889 + -1686477.756829 ], "units": [ "J/mol" @@ -6338,7 +6519,7 @@ }, "sm_entropy_abs": { "values": [ - 146.94200134277 + -8.3260002136231 ], "units": [ "J/(mol*K)" @@ -6346,7 +6527,7 @@ }, "sm_volume": { "values": [ - 2.8664808273315 + -0.67365503311157 ], "errors": [ 0 @@ -6355,12 +6536,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "O2 aq", - "symbol": "O2@", - "formula": "O|0|2@", + "name": "H2S aq", + "symbol": "H2S@", + "formula": "H2S|-2|@", "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" @@ -6377,13 +6561,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.57889002561569, - 635.35992431641, - 3.252799987793, - -30417, - 35.353000640869, - 83725.9765625, - -39430, + 0.65096998214722, + 677.23999023438, + 5.9646000862122, + -30590, + 32.29999923706, + 47300, + -10000, 0 ], "units": [ @@ -6408,7 +6592,7 @@ ], "sm_heat_capacity_p": { "values": [ - 234.13288879394 + 179.17079162598 ], "errors": [ 0 @@ -6419,7 +6603,7 @@ }, "sm_gibbs_energy": { "values": [ - 16446 + -27930 ], "units": [ "J/mol" @@ -6427,7 +6611,7 @@ }, "sm_enthalpy": { "values": [ - -12237 + -39025 ], "units": [ "J/mol" @@ -6435,7 +6619,7 @@ }, "sm_entropy_abs": { "values": [ - 108.95140075684 + 125.51999664307 ], "units": [ "J/(mol*K)" @@ -6443,7 +6627,7 @@ }, "sm_volume": { "values": [ - 3.0500888824463 + 3.4951255321503 ], "errors": [ 0 @@ -6452,13 +6636,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "OH-", - "symbol": "OH-", - "formula": "OH-", - "formula_charge": -1, + "name": "MgCO3 aq", + "symbol": "Mg(CO3)@", + "formula": "Mg(CO3)@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6474,14 +6661,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.12526999413967, - 7.3800001144409, - 1.8423000574112, - -27821, - 4.1500000953674, - -103460, - 172460, - 1.3999999761581 + -0.054500002413988, + -911.29998779297, + 9.3319997787476, + -24020, + -10.498999595642, + -87060, + -3799.9997558594, + 0 ], "units": [ "cal/(mol*bar)", @@ -6505,7 +6692,7 @@ ], "sm_heat_capacity_p": { "values": [ - -136.33808898926 + -116.50036621094 ], "errors": [ 0 @@ -6516,7 +6703,7 @@ }, "sm_gibbs_energy": { "values": [ - -157270 + -998975 ], "units": [ "J/mol" @@ -6524,7 +6711,7 @@ }, "sm_enthalpy": { "values": [ - -230009 + -1132116 ], "units": [ "J/mol" @@ -6532,7 +6719,7 @@ }, "sm_entropy_abs": { "values": [ - -10.711039543152 + -100.41999816894 ], "units": [ "J/(mol*K)" @@ -6540,7 +6727,7 @@ }, "sm_volume": { "values": [ - -0.47078430652618 + -1.6776192188263 ], "errors": [ 0 @@ -6549,13 +6736,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SCN- (S0 = 144.348 from slop07.dat) ", - "symbol": "SCN-", - "formula": "S|0|C|0|N|-1|- ", - "formula_charge": -1, + "name": "MgHCO3+", + "symbol": "Mg(HCO3)+", + "formula": "Mg(HCO3)+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6571,13 +6761,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.70244002342224, - 936.86999511719, - 2.0708000659943, - -31662, - 10.741399765015, - -49900, - 110730, + 0.3270999789238, + 20.60000038147, + 5.6690001487732, + -27880.001953125, + 47.284000396729, + 93400, + 59899.99609375, 0 ], "units": [ @@ -6602,7 +6792,7 @@ ], "sm_heat_capacity_p": { "values": [ - -39.69161605835 + 254.41552734375 ], "errors": [ 0 @@ -6613,7 +6803,7 @@ }, "sm_gibbs_energy": { "values": [ - 92700 + -1047022 ], "units": [ "J/mol" @@ -6621,7 +6811,7 @@ }, "sm_enthalpy": { "values": [ - 76400 + -1153965 ], "units": [ "J/mol" @@ -6629,7 +6819,7 @@ }, "sm_entropy_abs": { "values": [ - 144.01202392578 + -12.552000045776 ], "units": [ "J/(mol*K)" @@ -6637,7 +6827,7 @@ }, "sm_volume": { "values": [ - 3.5361840724945 + 0.93426084518433 ], "errors": [ 0 @@ -6646,15 +6836,18 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "S2O3-2", - "symbol": "S2O3-2", - "formula": "S|2|2O3-2", - "formula_charge": -2, - "aggregate_state": { - "4": "AS_AQUEOUS" + "name": "MgHSiO3+ (+ H2O = MgSiO(OH)3+ )", + "symbol": "Mg(HSiO3)+", + "formula": "Mg(HSiO3)+", + "formula_charge": 1, + "aggregate_state": { + "4": "AS_AQUEOUS" }, "class_": { "2": "SC_AQSOLUTE" @@ -6668,13 +6861,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.66684997081757, - 1249.5100097656, - -7.7280998229981, - -32955, - -0.057700000703335, - -147066, - 296940, + 0.062890000641346, + -624.28002929688, + 8.1967000961304, + -25209, + 36.788200378418, + 46702, + 91770, 0 ], "units": [ @@ -6699,7 +6892,7 @@ ], "sm_heat_capacity_p": { "values": [ - -238.46650695801 + 158.64910888672 ], "errors": [ 0 @@ -6710,7 +6903,7 @@ }, "sm_gibbs_energy": { "values": [ - -519989 + -1477145 ], "units": [ "J/mol" @@ -6718,7 +6911,7 @@ }, "sm_enthalpy": { "values": [ - -649855 + -1613908 ], "units": [ "J/mol" @@ -6726,7 +6919,7 @@ }, "sm_entropy_abs": { "values": [ - 66.943977355957 + -99.496002197266 ], "units": [ "J/(mol*K)" @@ -6734,7 +6927,7 @@ }, "sm_volume": { "values": [ - 2.7592308521271 + -1.085009932518 ], "errors": [ 0 @@ -6743,13 +6936,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SO3-2", - "symbol": "SO3-2", - "formula": "S|4|O3-2", - "formula_charge": -2, + "name": "CO2 aq", + "symbol": "CO2@", + "formula": "CO2@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6765,13 +6961,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.24631999433041, - -176.91000366211, - 6.4493999481201, - -27058, - -2.7967000007629, - -167843, - 332100, + 0.6246600151062, + 747.10998535156, + 2.813600063324, + -30879, + 40.032501220703, + 88003.9765625, + -2000, 0 ], "units": [ @@ -6796,7 +6992,7 @@ ], "sm_heat_capacity_p": { "values": [ - -280.99371337891 + 243.08193969727 ], "errors": [ 0 @@ -6807,7 +7003,7 @@ }, "sm_gibbs_energy": { "values": [ - -487886 + -386015 ], "units": [ "J/mol" @@ -6815,7 +7011,7 @@ }, "sm_enthalpy": { "values": [ - -636886 + -413838 ], "units": [ "J/mol" @@ -6823,7 +7019,7 @@ }, "sm_entropy_abs": { "values": [ - -29.288000106811 + 117.57039642334 ], "units": [ "J/(mol*K)" @@ -6831,7 +7027,7 @@ }, "sm_volume": { "values": [ - -0.41159901022911 + 3.2806680202484 ], "errors": [ 0 @@ -6840,13 +7036,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SO4-2", - "symbol": "SO4-2", - "formula": "S|6|O4-2", - "formula_charge": -2, + "name": "N2 aq", + "symbol": "N2@", + "formula": "N|0|2@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6862,14 +7061,14 @@ }, "eos_hkf_coeffs": { "values": [ - 0.83013987541199, - -198.46000671387, - -6.2122001647949, - -26970, - 1.6399999856949, - -179980, - 314630, - 3.210000038147 + 0.6204599738121, + 736.84997558594, + 2.8538999557495, + -30836, + 35.79109954834, + 83725.9765625, + -34680, + 0 ], "units": [ "cal/(mol*bar)", @@ -6893,7 +7092,7 @@ ], "sm_heat_capacity_p": { "values": [ - -266.09072875977 + 234.15531921387 ], "errors": [ 0 @@ -6904,7 +7103,7 @@ }, "sm_gibbs_energy": { "values": [ - -744459 + 18194 ], "units": [ "J/mol" @@ -6912,7 +7111,7 @@ }, "sm_enthalpy": { "values": [ - -909697 + -10368 ], "units": [ "J/mol" @@ -6920,7 +7119,7 @@ }, "sm_entropy_abs": { "values": [ - 18.82799911499 + 95.814002990723 ], "units": [ "J/(mol*K)" @@ -6928,7 +7127,7 @@ }, "sm_volume": { "values": [ - 1.2917655706406 + 3.3406913280487 ], "errors": [ 0 @@ -6937,13 +7136,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Si4O10-4 aq ", - "symbol": "Si4O10-4", - "formula": "Si4O10-4", - "formula_charge": -4, + "name": "H2 aq", + "symbol": "H2@", + "formula": "H|0|2@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6955,65 +7157,42 @@ "TPMethods": [ { "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 373.15 + "3": "solute_hkf88_reaktoro" }, - "m_heat_capacity_ft_coeffs": { + "eos_hkf_coeffs": { "values": [ - 328.5830078125, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, + 0.51426988840103, + 477.57998657227, + 3.8729000091553, + -29764, + 27.625099182129, + 50930, + -20900, 0 ], "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" ], "names": [ - "a0", "a1", "a2", "a3", "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" + "c1", + "c2", + "wref" ] } - }, - { - "method": { - "34": "mv_constant" - } } ], "sm_heat_capacity_p": { "values": [ - 328.5830078125 + 166.85211181641 ], "errors": [ 0 @@ -7024,7 +7203,7 @@ }, "sm_gibbs_energy": { "values": [ - -3600808.1 + 17729 ], "units": [ "J/mol" @@ -7032,7 +7211,7 @@ }, "sm_enthalpy": { "values": [ - -3915984.8 + -4018 ], "units": [ "J/mol" @@ -7040,7 +7219,7 @@ }, "sm_entropy_abs": { "values": [ - 305.19799804688 + 57.738998413086 ], "units": [ "J/(mol*K)" @@ -7048,7 +7227,7 @@ }, "sm_volume": { "values": [ - 0 + 2.5264358520508 ], "errors": [ 0 @@ -7057,12 +7236,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SiO2 aq ( + 2 H2O = Si(OH)4 aq )", - "symbol": "SiO2@", - "formula": "SiO2@", + "name": "O2 aq", + "symbol": "O2@", + "formula": "O|0|2@", "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" @@ -7075,65 +7257,42 @@ "TPMethods": [ { "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 373.15 + "3": "solute_hkf88_reaktoro" }, - "m_heat_capacity_ft_coeffs": { + "eos_hkf_coeffs": { "values": [ - 46.944499969482, - 0.034308798611164, - -1129680, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, + 0.57889002561569, + 635.35992431641, + 3.252799987793, + -30417, + 35.353000640869, + 83725.9765625, + -39430, 0 ], "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" ], "names": [ - "a0", "a1", "a2", "a3", "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" + "c1", + "c2", + "wref" ] } - }, - { - "method": { - "34": "mv_constant" - } } ], "sm_heat_capacity_p": { "values": [ - 44.465400695801 + 234.13288879394 ], "errors": [ 0 @@ -7144,7 +7303,7 @@ }, "sm_gibbs_energy": { "values": [ - -833411 + 16446 ], "units": [ "J/mol" @@ -7152,7 +7311,7 @@ }, "sm_enthalpy": { "values": [ - -887856.17 + -12237 ], "units": [ "J/mol" @@ -7160,7 +7319,7 @@ }, "sm_entropy_abs": { "values": [ - 41.338001251221 + 108.95140075684 ], "units": [ "J/(mol*K)" @@ -7168,7 +7327,7 @@ }, "sm_volume": { "values": [ - 1.606330037117 + 3.0500888824463 ], "errors": [ 0 @@ -7177,13 +7336,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SiO3-2 aq ", - "symbol": "SiO3-2", - "formula": "SiO3-2", - "formula_charge": -2, + "name": "NH3 aq", + "symbol": "NH3@", + "formula": "N|-3|H3@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -7195,65 +7357,42 @@ "TPMethods": [ { "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 373.15 + "3": "solute_hkf88_reaktoro" }, - "m_heat_capacity_ft_coeffs": { + "eos_hkf_coeffs": { "values": [ - 119.82599639893, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, + 0.50910997390747, + 279.70001220703, + 8.6247997283935, + -28946, + 20.299999237061, + -11700, + -5000, 0 ], "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" ], "names": [ - "a0", "a1", "a2", "a3", "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" + "c1", + "c2", + "wref" ] } - }, - { - "method": { - "34": "mv_constant" - } } ], "sm_heat_capacity_p": { "values": [ - 119.82599639893 + 76.892997741699 ], "errors": [ 0 @@ -7264,7 +7403,7 @@ }, "sm_gibbs_energy": { "values": [ - -938509.91 + -26670 ], "units": [ "J/mol" @@ -7272,7 +7411,7 @@ }, "sm_enthalpy": { "values": [ - -1098737.2 + -81530 ], "units": [ "J/mol" @@ -7280,7 +7419,7 @@ }, "sm_entropy_abs": { "values": [ - -80.199996948242 + 107.82199859619 ], "units": [ "J/(mol*K)" @@ -7288,7 +7427,7 @@ }, "sm_volume": { "values": [ - 0 + 2.4446001052856 ], "errors": [ 0 @@ -7297,12 +7436,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SrCO3 aq", - "symbol": "Sr(CO3)@", - "formula": "Sr(CO3)@", + "name": "CaCO3 aq", + "symbol": "Ca(CO3)@", + "formula": "CaCO3@", "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" @@ -7319,12 +7461,12 @@ }, "eos_hkf_coeffs": { "values": [ - -0.033319998532534, - -859.21997070312, - 9.120096206665, - -24237, - -12.99610042572, - -95733, + -0.039069999009371, + -873.25, + 9.1752996444702, + -24179, + -11.530900001526, + -90641, -3800, 0 ], @@ -7350,7 +7492,7 @@ ], "sm_heat_capacity_p": { "values": [ - -134.32228088379 + -123.86251068115 ], "errors": [ 0 @@ -7361,7 +7503,7 @@ }, "sm_gibbs_energy": { "values": [ - -1107830 + -1099176 ], "units": [ "J/mol" @@ -7369,7 +7511,7 @@ }, "sm_enthalpy": { "values": [ - -1207294 + -1201918 ], "units": [ "J/mol" @@ -7377,7 +7519,7 @@ }, "sm_entropy_abs": { "values": [ - 35.563999176025 + 10.460000038147 ], "units": [ "J/(mol*K)" @@ -7385,7 +7527,7 @@ }, "sm_volume": { "values": [ - -1.5228401422501 + -1.5648444890976 ], "errors": [ 0 @@ -7394,13 +7536,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Sverjensky_ea:1997:pap: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SrOH+", - "symbol": "SrOH+", - "formula": "Sr(OH)+", - "formula_charge": 1, + "name": "CaSO4 aq", + "symbol": "Ca(SO4)@", + "formula": "CaSO4@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -7416,13 +7561,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.28619998693466, - -79.219993591309, - 6.0585999488831, - -27462, - 4.7575998306274, - -45826, - 33060, + 0.24078999459743, + -189.91999816894, + 6.4895000457764, + -27004, + -8.4941997528076, + -81271, + -100, 0 ], "units": [ @@ -7447,7 +7592,7 @@ ], "sm_heat_capacity_p": { "values": [ - -31.658376693726 + -104.60063934326 ], "errors": [ 0 @@ -7458,7 +7603,7 @@ }, "sm_gibbs_energy": { "values": [ - -725159 + -1310378 ], "units": [ "J/mol" @@ -7466,7 +7611,7 @@ }, "sm_enthalpy": { "values": [ - -754135.99866859 + -1448430 ], "units": [ "J/mol" @@ -7474,7 +7619,7 @@ }, "sm_entropy_abs": { "values": [ - 61.086399078369 + 20.920000076294 ], "units": [ "J/(mol*K)" @@ -7482,7 +7627,7 @@ }, "sm_volume": { "values": [ - 0.70988637208939 + 0.47006338834763 ], "errors": [ 0 @@ -7491,13 +7636,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Sverjensky_ea:1997:pap: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SrSO4 aq", - "symbol": "Sr(SO4)@", - "formula": "Sr(SO4)@", - "formula_charge": 0, + "name": "HSiO3- ( + H2O = SiO(OH)3- )", + "symbol": "HSiO3-", + "formula": "HSiO3-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -7513,13 +7661,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.24381999671459, - -182.50999450684, - 6.4604001045227, - -27035, - -9.6731004714966, - -84183, - -3800, + 0.29734998941421, + -51.810001373291, + 5.9467000961304, + -27575, + 8.1488962173462, + -73123, + 155110, 0 ], "units": [ @@ -7544,7 +7692,7 @@ ], "sm_heat_capacity_p": { "values": [ - -110.59869384766 + -87.199951171875 ], "errors": [ 0 @@ -7555,7 +7703,7 @@ }, "sm_gibbs_energy": { "values": [ - -1321366 + -1014598.01 ], "units": [ "J/mol" @@ -7563,7 +7711,7 @@ }, "sm_enthalpy": { "values": [ - -1451500 + -1144680 ], "units": [ "J/mol" @@ -7571,7 +7719,7 @@ }, "sm_entropy_abs": { "values": [ - 61.588500976562 + 20.920000076294 ], "units": [ "J/(mol*K)" @@ -7579,7 +7727,7 @@ }, "sm_volume": { "values": [ - 0.50248450040817 + 0.45258674025536 ], "errors": [ 0 @@ -7588,12 +7736,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Sverjensky_ea:1997:pap: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "Sr+2", - "symbol": "Sr+2", - "formula": "Sr+2", + "name": "FeCl+2", + "symbol": "FeCl+2", + "formula": "Fe|3|Cl+2", "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" @@ -7610,13 +7761,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.070710003376007, - -1015.0800170898, - 7.0026998519897, - -23594, - 10.745200157166, - -50818, - 113630, + -0.071639999747276, + -952.77001953125, + 9.4877996444702, + -23851, + 23.81489944458, + -23482, + 170130, 0 ], "units": [ @@ -7641,7 +7792,7 @@ ], "sm_heat_capacity_p": { "values": [ - -41.561626434326 + 14.827664375305 ], "errors": [ 0 @@ -7652,7 +7803,7 @@ }, "sm_gibbs_energy": { "values": [ - -563836 + -156923 ], "units": [ "J/mol" @@ -7660,7 +7811,7 @@ }, "sm_enthalpy": { "values": [ - -550874 + -212666 ], "units": [ "J/mol" @@ -7668,7 +7819,7 @@ }, "sm_entropy_abs": { "values": [ - -31.506000518799 + -178.82400512695 ], "units": [ "J/(mol*K)" @@ -7676,7 +7827,7 @@ }, "sm_volume": { "values": [ - -1.7757955789566 + -2.2856574058533 ], "errors": [ 0 @@ -7685,12 +7836,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Sverjensky_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SrHCO3+", - "symbol": "Sr(HCO3)+", - "formula": "SrHCO3+", + "name": "FeCl+", + "symbol": "FeCl+", + "formula": "FeCl+", "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" @@ -7707,13 +7861,13 @@ }, "eos_hkf_coeffs": { "values": [ - 0.37702000141144, - 142.74000549316, - 5.1820001602173, - -28380, - 37.474601745605, - 71883, - 20580, + 0.21468000113964, + -253.66999816894, + 6.7400999069214, + -26741, + 24.691200256348, + 11617, + 70030, 0 ], "units": [ @@ -7738,7 +7892,7 @@ ], "sm_heat_capacity_p": { "values": [ - 210.06628417969 + 86.491630554199 ], "errors": [ 0 @@ -7749,7 +7903,7 @@ }, "sm_gibbs_energy": { "values": [ - -1157538 + -223593 ], "units": [ "J/mol" @@ -7757,7 +7911,7 @@ }, "sm_enthalpy": { "values": [ - -1239001 + -258051 ], "units": [ "J/mol" @@ -7765,7 +7919,7 @@ }, "sm_entropy_abs": { "values": [ - 95.939086914062 + -42.090999603271 ], "units": [ "J/(mol*K)" @@ -7773,7 +7927,7 @@ }, "sm_volume": { "values": [ - 1.4082323312759 + 0.084585458040237 ], "errors": [ 0 @@ -7782,13 +7936,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Sverjensky_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SrSiO3 aq (SiO3-2 + Sr+2 = SrSiO3@)", - "symbol": "SrSiO3@", - "formula": "SrSiO3@", - "formula_charge": 0, + "name": "KSO4-", + "symbol": "K(SO4)-", + "formula": "KSO4-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -7800,65 +7957,42 @@ "TPMethods": [ { "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 373.15 + "3": "solute_hkf88_reaktoro" }, - "m_heat_capacity_ft_coeffs": { + "eos_hkf_coeffs": { "values": [ - 78.385696411133, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, + 0.59407997131348, + 672.73999023438, + 3.0989000797272, + -30571, + 9.908896446228, + -52549, + 109960, 0 ], "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" ], "names": [ - "a0", "a1", "a2", "a3", "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" + "c1", + "c2", + "wref" ] } - }, - { - "method": { - "34": "mv_constant" - } } ], "sm_heat_capacity_p": { "values": [ - 78.385696411133 + -45.133567810059 ], "errors": [ 0 @@ -7869,7 +8003,7 @@ }, "sm_gibbs_energy": { "values": [ - -1527290 + -1031773 ], "units": [ "J/mol" @@ -7877,7 +8011,7 @@ }, "sm_enthalpy": { "values": [ - -1617426.9 + -1158766 ], "units": [ "J/mol" @@ -7885,7 +8019,7 @@ }, "sm_entropy_abs": { "values": [ - 79.917503356934 + 146.44000244141 ], "units": [ "J/(mol*K)" @@ -7893,7 +8027,7 @@ }, "sm_volume": { "values": [ - 1.6373699903488 + 2.746396780014 ], "errors": [ 0 @@ -7902,83 +8036,63 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Sverjensky_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "TobCa end-member of ECSH-1 SS model (ideal)", - "symbol": "ECSH1-TobCa", - "formula": "((Ca(OH)2)0.8333SiO2H2O)1", + "name": "SrCO3 aq", + "symbol": "Sr(CO3)@", + "formula": "Sr(CO3)@", "formula_charge": 0, "aggregate_state": { - "3": "AS_CRYSTAL" + "4": "AS_AQUEOUS" }, "class_": { - "0": "SC_COMPONENT" + "2": "SC_AQSOLUTE" }, "Tst": 298.15, "Pst": 100000, "TPMethods": [ { "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 423.15 + "3": "solute_hkf88_reaktoro" }, - "m_heat_capacity_ft_coeffs": { + "eos_hkf_coeffs": { "values": [ - 170.39999389648, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, + -0.033319998532534, + -859.21997070312, + 9.120096206665, + -24237, + -12.99610042572, + -95733, + -3800, 0 ], "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" ], "names": [ - "a0", "a1", "a2", "a3", "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" + "c1", + "c2", + "wref" ] } - }, - { - "method": { - "34": "mv_constant" - } } ], "sm_heat_capacity_p": { "values": [ - 170.39999389648 + -134.32228088379 ], "errors": [ 0 @@ -7989,7 +8103,7 @@ }, "sm_gibbs_energy": { "values": [ - -1863620.5 + -1107830 ], "units": [ "J/mol" @@ -7997,7 +8111,7 @@ }, "sm_enthalpy": { "values": [ - -2059532.2040801 + -1207294 ], "units": [ "J/mol" @@ -8005,7 +8119,7 @@ }, "sm_entropy_abs": { "values": [ - 114.59999847412 + 35.563999176025 ], "units": [ "J/(mol*K)" @@ -8013,7 +8127,7 @@ }, "sm_volume": { "values": [ - 6.8000001907349 + -1.5228401422501 ], "errors": [ 0 @@ -8022,13 +8136,17 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Sverjensky_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "TobCa end-member of ECSH-2 SS model (ideal)", - "symbol": "ECSH2-TobCa", - "formula": "((Ca(OH)2)0.8333SiO2H2O)1", + "name": "_rdc_zeolite P(Ca)", + "symbol": "zeoliteP_Ca", + "formula": "Ca(Al2Si2)O8(H2O)4.5", "formula_charge": 0, + "reaction": "zeoliteP_Ca", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -8037,118 +8155,50 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 423.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 170.39999389648, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 170.39999389648 + 753.30999755859 ], "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 40 ] }, "sm_gibbs_energy": { "values": [ - -1863620.5 + -5057766.8 ], - "units": [ - "J/mol" + "errors": [ + 11416 ] }, "sm_enthalpy": { "values": [ - -2059532.2040801 + -5423522.1 ], - "units": [ - "J/mol" + "errors": [ + 16000 ] }, "sm_entropy_abs": { "values": [ - 114.59999847412 + 779.29998779297 ], - "units": [ - "J/(mol*K)" + "errors": [ + 40 ] }, "sm_volume": { "values": [ - 6.8000001907349 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" + 15.284999847412 ] - }, - "_label": "substance" + } }, { - "name": "JenCa end-member of ECSH-2 SS model (ideal)", - "symbol": "ECSH2-JenCa", - "formula": "((Ca(OH)2)1.6667SiO2H2O)0.6", + "name": "_rdc_chabazite", + "symbol": "chabazite", + "formula": "Ca(Al2Si4)O12(H2O)6", "formula_charge": 0, + "reaction": "chabazite", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -8157,118 +8207,133 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 423.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 114.5, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 114.5 + 617.15899658203 ], "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 10 ] }, "sm_gibbs_energy": { "values": [ - -1569051 + -7111757.5 ], - "units": [ - "J/mol" + "errors": [ + 11416 ] }, "sm_enthalpy": { "values": [ - -1741600.4637465 + -7774431.1 ], - "units": [ - "J/mol" + "errors": [ + 12000 ] }, "sm_entropy_abs": { "values": [ - 73 + 581.21301269531 ], - "units": [ - "J/(mol*K)" + "errors": [ + 10 ] }, "sm_volume": { "values": [ - 3.5999999046326 + 25.115999221802 + ] + } + }, + { + "name": "_rdc_M-S-H", + "symbol": "M075SH", + "formula": "Mg1.5Si2O5.5(H2O)2.5", + "formula_charge": 0, + "reaction": "M075SH", + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 293.15, + "Pst": 100000, + "sm_heat_capacity_p": { + "values": [ + 317.83099365234 + ] + }, + "sm_gibbs_energy": { + "values": [ + -3218427.2 + ] + }, + "sm_enthalpy": { + 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"Na2(Al2Si2.5)O9(H2O)6.2", "formula_charge": 0, + "reaction": "zeoliteX", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -8277,118 +8342,102 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 373.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 237.02000427246, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 237.02000427246 + 586.02398681641 ], "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 20 ] }, "sm_gibbs_energy": { "values": [ - -2467081 + -5847513.7 ], - "units": [ - "J/mol" + "errors": [ + 5708 ] }, "sm_enthalpy": { "values": [ - -2722409.5 + -6446577.7 ], - "units": [ - "J/mol" + "errors": [ + 8000 ] }, "sm_entropy_abs": { "values": [ - 166.93299865723 + 566.29699707031 ], - "units": [ - "J/(mol*K)" + "errors": [ + 20 ] }, "sm_volume": { "values": [ - 8.0558395385742 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" + 21.360000610352 ] - }, - "_label": "substance" + } }, { - "name": "TobD end-member of CSHQ SS model (downscaled)", - "symbol": "CSHQ-TobD", - "formula": "((CaO)1.25(SiO2)1(H2O)2.75)0.6667", + "name": "_rdc_natrolite ", + "symbol": "natrolite", + "formula": "Na2(Al2Si3)O10(H2O)2", "formula_charge": 0, + "reaction": "natrolite", + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "sm_heat_capacity_p": { + "values": [ + 359.23001098633 + ], + "errors": [ + 10 + ] + }, + "sm_gibbs_energy": { + "values": [ + -5325701.9 + ], + "errors": [ + 5708 + ] + }, + "sm_enthalpy": { + "values": [ + -5727647.4 + ], + "errors": [ + 10000 + ] + }, + "sm_entropy_abs": { + "values": [ + 359.73001098633 + ], + "errors": [ + 10 + ] + }, + "sm_volume": { + "values": [ + 16.920000076294 + ] + } + }, + { + "name": "_rdc_zeolite Y", + "symbol": "zeoliteY", + "formula": "Na2(Al2Si4)O12(H2O)8", + "formula_charge": 0, + "reaction": "zeoliteY", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -8397,117 +8446,51 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 423.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 166.89999389648, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 166.89999389648 + 738.57702636719 ], "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 100 ] }, "sm_gibbs_energy": { "values": [ - -1570891 + -7552529.1 ], - "units": [ - "J/mol" + "errors": [ + 11416 ] }, "sm_enthalpy": { "values": [ - -1742413.4661302 + -8326782.3 ], - "units": [ - "J/mol" + "errors": [ + 31000 ] }, "sm_entropy_abs": { "values": [ - 121.80000305176 + 734.49298095703 ], - "units": [ - "J/(mol*K)" + "errors": [ + 100 ] }, "sm_volume": { "values": [ - 4.8000001907349 + 28.292999267578 ], "errors": [ - 0 - ], - "units": [ - "J/bar" + 28.292999267578 ] - }, - "_label": "substance" + } }, { - "name": "T5C end-member of ternary CSH3T SS model (C/S=1.0)", - "symbol": "CSH3T-T5C", - "formula": "((CaO)1(SiO2)1(H2O)2)1.25", + "name": "C12A7 (12CaO_7Al2O3)", + "symbol": "C12A7", + "formula": "(CaO)12(Al2O3)7", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -8524,14 +8507,14 @@ }, "limitsTP": { "range": true, - "lowerT": 273.15, - "upperT": 373.15 + "lowerT": 298.15, + "upperT": 1310.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 234.14399719238, - 0, - 0, + 1263.4006347656, + 0.27405199408531, + -23137520, 0, 0, 0, @@ -8572,13 +8555,13 @@ }, { "method": { - "34": "mv_constant" + "40": "mv_pvnrt" } } ], "sm_heat_capacity_p": { "values": [ - 234.14399719238 + 1084.8254394531 ], "errors": [ 0 @@ -8589,7 +8572,7 @@ }, "sm_gibbs_energy": { "values": [ - -2518659 + -18451440 ], "units": [ "J/mol" @@ -8597,7 +8580,7 @@ }, "sm_enthalpy": { "values": [ - -2782034.4 + -19414429.44 ], "units": [ "J/mol" @@ -8605,7 +8588,7 @@ }, "sm_entropy_abs": { "values": [ - 159.88999938965 + 1044.7447509766 ], "units": [ "J/(mol*K)" @@ -8613,7 +8596,7 @@ }, "sm_volume": { "values": [ - 7.9260501861572 + 51.779998779297 ], "errors": [ 0 @@ -8622,12 +8605,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Babushkin_ea:1985:book: ", + "Boysen_ea:2007:pap:" + ] }, { - "name": "Ettringite with 32 H2O", - "symbol": "ettringite", - "formula": "((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24", + "name": "CA2(CaO 2Al2O3)", + "symbol": "CA2", + "formula": "CaO(Al2O3)2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -8644,14 +8630,14 @@ }, "limitsTP": { "range": true, - "lowerT": 273.15, - "upperT": 333.15 + "lowerT": 298.15, + "upperT": 1800.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 1939.1199951172, - 0.78899997472763, - 0, + 276.52053833008, + 0.022928319871426, + -7447520, 0, 0, 0, @@ -8692,13 +8678,13 @@ }, { "method": { - "34": "mv_constant" + "40": "mv_pvnrt" } } ], "sm_heat_capacity_p": { "values": [ - 2174.3603515625 + 199.57629394531 ], "errors": [ 0 @@ -8709,7 +8695,7 @@ }, "sm_gibbs_energy": { "values": [ - -15205936.09 + -3795306 ], "units": [ "J/mol" @@ -8717,7 +8703,7 @@ }, "sm_enthalpy": { "values": [ - -17535007.497479 + -4004339.04 ], "units": [ "J/mol" @@ -8725,7 +8711,7 @@ }, "sm_entropy_abs": { "values": [ - 1900 + 177.82000732422 ], "units": [ "J/(mol*K)" @@ -8733,7 +8719,7 @@ }, "sm_volume": { "values": [ - 70.703002929688 + 8.9040002822876 ], "errors": [ 0 @@ -8742,12 +8728,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Babushkin_ea:1985:book: ", + "Goodwin_ea:1970:pap:" + ] }, { - "name": "KOH2.5SiO2H2O amorphous", - "symbol": "KSiOH", - "formula": "((KOH)2.5SiO2H2O)0.2", + "name": "CA (CaO Al2O3)", + "symbol": "CA", + "formula": "CaOAl2O3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -8755,7 +8744,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 293.15, + "Tst": 298.15, "Pst": 100000, "TPMethods": [ { @@ -8764,14 +8753,14 @@ }, "limitsTP": { "range": true, - "lowerT": 273.15, - "upperT": 622.15 + "lowerT": 298.15, + "upperT": 1800.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 46.944499969482, - 0.034308798611164, - -1129680, + 150.66583251953, + 0.041756317019463, + -3330464, 0, 0, 0, @@ -8812,13 +8801,13 @@ }, { "method": { - "34": "mv_constant" + "40": "mv_pvnrt" } } ], "sm_heat_capacity_p": { "values": [ - 43.856700897217 + 125.64966583252 ], "errors": [ 0 @@ -8829,7 +8818,7 @@ }, "sm_gibbs_energy": { "values": [ - -440800 + -2207897 ], "units": [ "J/mol" @@ -8837,7 +8826,7 @@ }, "sm_enthalpy": { "values": [ - -489578.96 + -2327057 ], "units": [ "J/mol" @@ -8845,7 +8834,7 @@ }, "sm_entropy_abs": { "values": [ - 41.338001251221 + 114.22319793701 ], "units": [ "J/(mol*K)" @@ -8853,7 +8842,7 @@ }, "sm_volume": { "values": [ - 1.2400000095367 + 5.3660001754761 ], "errors": [ 0 @@ -8862,12 +8851,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Babushkin_ea:1985:book: ", + "Hoerckner_ea:1976:pap:" + ] }, { - "name": "KSH 2.5:1 end-member of id ECSH-1 SS", - "symbol": "ECSH1-KSH", - "formula": "((KOH)2.5SiO2H2O)0.2", + "name": "C2AClH5 1/2Friedel's salt-ideal theoretical composition", + "symbol": "C2AClH5", + "formula": "Ca2AlCl(OH)6(H2O)2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -8875,7 +8867,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 293.15, + "Tst": 298.15, "Pst": 100000, "TPMethods": [ { @@ -8885,14 +8877,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 323.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 40.599998474121, - 0, - 0, - 0, + 249.03799438477, + 0.44751998782158, + -1018500, + 751.5, 0, 0, 0, @@ -8938,7 +8930,7 @@ ], "sm_heat_capacity_p": { "values": [ - 40.599998474121 + 414.53100585938 ], "errors": [ 0 @@ -8949,7 +8941,7 @@ }, "sm_gibbs_energy": { "values": [ - -443346 + -3405450 ], "units": [ "J/mol" @@ -8957,7 +8949,7 @@ }, "sm_enthalpy": { "values": [ - -490054.73034536 + -3802000 ], "units": [ "J/mol" @@ -8965,7 +8957,7 @@ }, "sm_entropy_abs": { "values": [ - 48.400001525879 + 365.5 ], "units": [ "J/(mol*K)" @@ -8973,7 +8965,7 @@ }, "sm_volume": { "values": [ - 1.2400000095367 + 13.614999771118 ], "errors": [ 0 @@ -8982,12 +8974,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Balonis_ea_b:2011:pap:", + "Balonis:2010:PhD:", + "Balonis_ea:2009:pap:" + ] }, { - "name": "KSH 2.5:1 end-member of ideal ECSH-2 SS", - "symbol": "ECSH2-KSH", - "formula": "((KOH)2.5SiO2H2O)0.2", + "name": "C4ACl2H10 Friedel's salt-ideal theoretical composition", + "symbol": "C4AClH10", + "formula": "Ca4Al2Cl2(OH)12(H2O)4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -8995,7 +8991,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 293.15, + "Tst": 298.15, "Pst": 100000, "TPMethods": [ { @@ -9005,14 +9001,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 323.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 40.599998474121, - 0, - 0, - 0, + 498.07598876953, + 0.89503997564316, + -2037000, + 1503, 0, 0, 0, @@ -9058,7 +9054,7 @@ ], "sm_heat_capacity_p": { "values": [ - 40.599998474121 + 829.06201171875 ], "errors": [ 0 @@ -9069,7 +9065,7 @@ }, "sm_gibbs_energy": { "values": [ - -440490 + -6810900.3 ], "units": [ "J/mol" @@ -9077,7 +9073,7 @@ }, "sm_enthalpy": { "values": [ - -487198.73034536 + -7604000 ], "units": [ "J/mol" @@ -9085,7 +9081,7 @@ }, "sm_entropy_abs": { "values": [ - 48.400001525879 + 731 ], "units": [ "J/(mol*K)" @@ -9093,7 +9089,7 @@ }, "sm_volume": { "values": [ - 1.2400000095367 + 27.229999542236 ], "errors": [ 0 @@ -9102,12 +9098,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Balonis_ea_b:2011:pap:", + "Balonis:2010:PhD:", + "Balonis_ea:2009:pap:" + ] }, { - "name": "NaOH2.5SiO2H2O amorphous", - "symbol": "NaSiOH", - "formula": "((NaOH)2.5SiO2H2O)0.2", + "name": "C4AClsH12 Kuzel's salt", + "symbol": "C4AsClH12", + "formula": "Ca4Al2Cl(SO4)0.5(OH)12(H2O)6", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -9115,7 +9115,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 293.15, + "Tst": 298.15, "Pst": 100000, "TPMethods": [ { @@ -9125,14 +9125,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 622.15 + "upperT": 323.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 46.944499969482, - 0.034308798611164, - -1129680, - 0, + 556.71398925781, + 1.1411499977112, + -1018500, + 751.5, 0, 0, 0, @@ -9178,7 +9178,7 @@ ], "sm_heat_capacity_p": { "values": [ - 43.856700897217 + 929.01257324219 ], "errors": [ 0 @@ -9189,7 +9189,7 @@ }, "sm_gibbs_energy": { "values": [ - -431200 + -7533397.9 ], "units": [ "J/mol" @@ -9197,7 +9197,7 @@ }, "sm_enthalpy": { "values": [ - -478017.78 + -8472009.5 ], "units": [ "J/mol" @@ -9205,7 +9205,7 @@ }, "sm_entropy_abs": { "values": [ - 41.338001251221 + 820 ], "units": [ "J/(mol*K)" @@ -9213,7 +9213,7 @@ }, "sm_volume": { "values": [ - 1.0499999523163 + 28.860000610352 ], "errors": [ 0 @@ -9222,12 +9222,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Balonis_ea:2010:pap:", + "Balonis_ea:2009: pap:" + ] }, { - "name": "NaSH 2.5:1 end-member of id ECSH-1 SS", - "symbol": "ECSH1-NaSH", - "formula": "((NaOH)2.5SiO2H2O)0.2", + "name": "C4A(NO2)2 H10 ", + "symbol": "mononitrite", + "formula": "Ca4Al2(OH)12N|3|2O4(H2O)4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -9235,7 +9238,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 293.15, + "Tst": 298.15, "Pst": 100000, "TPMethods": [ { @@ -9245,14 +9248,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 273.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 37.909999847412, - 0, - 0, - 0, + 565, + 0.99000000953674, + -2240000, + 703.29998779297, 0, 0, 0, @@ -9298,7 +9301,7 @@ ], "sm_heat_capacity_p": { "values": [ - 37.909999847412 + 876 ], "errors": [ 0 @@ -9309,7 +9312,7 @@ }, "sm_gibbs_energy": { "values": [ - -433569 + -6606875 ], "units": [ "J/mol" @@ -9317,7 +9320,7 @@ }, "sm_enthalpy": { "values": [ - -480430.17015697 + -7493178.6 ], "units": [ "J/mol" @@ -9325,7 +9328,7 @@ }, "sm_entropy_abs": { "values": [ - 41.189998626709 + 799 ], "units": [ "J/(mol*K)" @@ -9333,7 +9336,7 @@ }, "sm_volume": { "values": [ - 1.0499999523163 + 27.510000228882 ], "errors": [ 0 @@ -9342,12 +9345,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Balonis_ea:2011:pap:" + ] }, { - "name": "NaSH 2.5:1 end-member of id ECSH-2 SS", - "symbol": "ECSH2-NaSH", - "formula": "((NaOH)2.5SiO2H2O)0.2", + "name": "C4A(NO3)2 H10 ", + "symbol": "mononitrate", + "formula": "Ca4Al2(OH)12N|5|2O6(H2O)4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -9355,7 +9360,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 293.15, + "Tst": 298.15, "Pst": 100000, "TPMethods": [ { @@ -9365,14 +9370,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 273.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 37.909999847412, - 0, - 0, - 0, + 580, + 1.0199999809265, + -2770000, + 872.20001220703, 0, 0, 0, @@ -9418,7 +9423,7 @@ ], "sm_heat_capacity_p": { "values": [ - 37.909999847412 + 905 ], "errors": [ 0 @@ -9429,7 +9434,7 @@ }, "sm_gibbs_energy": { "values": [ - -430720 + -6778121.6 ], "units": [ "J/mol" @@ -9437,7 +9442,7 @@ }, "sm_enthalpy": { "values": [ - -477581.17015697 + -7719379 ], "units": [ "J/mol" @@ -9445,7 +9450,7 @@ }, "sm_entropy_abs": { "values": [ - 41.189998626709 + 821 ], "units": [ "J/(mol*K)" @@ -9453,7 +9458,7 @@ }, "sm_volume": { "values": [ - 1.0499999523163 + 29.659999847412 ], "errors": [ 0 @@ -9462,12 +9467,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Balonis_ea:2011:pap:" + ] }, { - "name": "SrSH end-member of ECSH-1 SS model (ideal), no alkali system", - "symbol": "ECSH1-SrSH", - "formula": "((Sr(OH)2)1SiO2H2O)1", + "name": "Ettringite9_desorp", + "symbol": "Ettringite9_des", + "formula": "Ca6Al2(SO4)3(OH)12(H2O)3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -9485,12 +9492,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 174.80000305176, - 0, + 764.27001953125, + 1.6380000114441, 0, 0, 0, @@ -9538,7 +9545,7 @@ ], "sm_heat_capacity_p": { "values": [ - 174.80000305176 + 1252.6400146484 ], "errors": [ 0 @@ -9549,7 +9556,7 @@ }, "sm_gibbs_energy": { "values": [ - -2020892 + -9540437.8 ], "units": [ "J/mol" @@ -9557,7 +9564,7 @@ }, "sm_enthalpy": { "values": [ - -2231628.8901345 + -10643707 ], "units": [ "J/mol" @@ -9565,7 +9572,7 @@ }, "sm_entropy_abs": { "values": [ - 141.89999389648 + 646.63397216797 ], "units": [ "J/(mol*K)" @@ -9573,7 +9580,7 @@ }, "sm_volume": { "values": [ - 6.4000000953674 + 36.099998474121 ], "errors": [ 0 @@ -9582,12 +9589,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2014:pap:", + "Change hyd state", + "`" + ] }, { - "name": "SrSH end-member of ECSH-2 SS model (ideal), in ACW (OPC pore solution)", - "symbol": "ECSH2-SrSH(ACW)", - "formula": "((Sr(OH)2)1SiO2H2O)1", + "name": "Ettringite13_desorp_empirical", + "symbol": "Ettringite13_des", + "formula": "Ca6Al2(SO4)3(OH)12(H2O)7", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -9605,12 +9616,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 174.80000305176, - 0, + 970.73999023438, + 1.4830000400543, 0, 0, 0, @@ -9658,7 +9669,7 @@ ], "sm_heat_capacity_p": { "values": [ - 174.80000305176 + 1412.9000244141 ], "errors": [ 0 @@ -9669,7 +9680,7 @@ }, "sm_gibbs_energy": { "values": [ - -2016330 + -10540595 ], "units": [ "J/mol" @@ -9677,7 +9688,7 @@ }, "sm_enthalpy": { "values": [ - -2227066.8901345 + -11530290 ], "units": [ "J/mol" @@ -9685,7 +9696,7 @@ }, "sm_entropy_abs": { "values": [ - 141.89999389648 + 1960.5600585938 ], "units": [ "J/(mol*K)" @@ -9693,7 +9704,7 @@ }, "sm_volume": { "values": [ - 6.4000000953674 + 41.060001373291 ], "errors": [ 0 @@ -9702,12 +9713,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2014:pap:", + "Change hyd state", + "`" + ] }, { - "name": "SrSH end-member of ECSH-2 SS model (ideal), no alkali system", - "symbol": "ECSH2-SrSH", - "formula": "((Sr(OH)2)1SiO2H2O)1", + "name": "Hemicarbonate10.5", + "symbol": "hemicarbonat10.5", + "formula": "(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -9725,13 +9740,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 174.80000305176, - 0, - 0, + 0.009513339959085, + 2.8364000320435, + 1.0701999997309e-7, 0, 0, 0, @@ -9778,7 +9793,7 @@ ], "sm_heat_capacity_p": { "values": [ - 174.80000305176 + 845.68298339844 ], "errors": [ 0 @@ -9789,7 +9804,7 @@ }, "sm_gibbs_energy": { "values": [ - -2019751 + -6970312.4 ], "units": [ "J/mol" @@ -9797,7 +9812,7 @@ }, "sm_enthalpy": { "values": [ - -2230487.8901345 + -7813250 ], "units": [ "J/mol" @@ -9805,7 +9820,7 @@ }, "sm_entropy_abs": { "values": [ - 141.89999389648 + 668.27001953125 ], "units": [ "J/(mol*K)" @@ -9813,7 +9828,7 @@ }, "sm_volume": { "values": [ - 6.4000000953674 + 26.126399993896 ], "errors": [ 0 @@ -9822,12 +9837,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "Siliceous hydrogarnet C3AS0.84H4.32 (end member?)", - "symbol": "C3AS0.84H4.32", - "formula": "(AlAlO3)[Ca3O3(SiO2)0.84(H2O)4.32]", + "name": "Hemicarbonate9", + "symbol": "hemicarbonate9", + "formula": "(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -9845,18 +9862,18 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 363.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 364.56698608398, - 0.4638699889183, - -9170950, - -361.19198608398, + 0.0088371699675918, + 2.6347999572754, + 9.9413099974299e-8, + 0, + 0, 0, 0, 0, - 925081024, 0, 0, 0, @@ -9898,7 +9915,7 @@ ], "sm_heat_capacity_p": { "values": [ - 413.68789672852 + 785.57446289062 ], "errors": [ 0 @@ -9909,7 +9926,7 @@ }, "sm_gibbs_energy": { "values": [ - -5365232.8 + -6597416.2 ], "units": [ "J/mol" @@ -9917,7 +9934,7 @@ }, "sm_enthalpy": { "values": [ - -5847441.5 + -7349700 ], "units": [ "J/mol" @@ -9925,7 +9942,7 @@ }, "sm_entropy_abs": { "values": [ - 375.20001220703 + 622.45068359375 ], "units": [ "J/(mol*K)" @@ -9933,7 +9950,7 @@ }, "sm_volume": { "values": [ - 14.249199867248 + 24.926000595093 ], "errors": [ 0 @@ -9942,12 +9959,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "Siliceous hydrogarnet endmember Ca3AlFe|3|O6(SiO2)0.84(H2O)4.32", - "symbol": "C3AFS0.84H4.32", - "formula": "(AlFe|3|O3)[Ca3O3(SiO2)0.84(H2O)4.32]", + "name": "1/2C4AH13 (metastable)", + "symbol": "C2AH65", + "formula": "Ca2Al(OH)7(H2O)3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -9965,18 +9984,18 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 363.15 + "upperT": 323.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 367.53601074219, - 0.47093498706818, - -8101990, - -180.59599304199, + 104.31700134277, + 1.565269947052, + 0, + 0, + 0, 0, 0, 0, - 462540992, 0, 0, 0, @@ -10018,7 +10037,7 @@ ], "sm_heat_capacity_p": { "values": [ - 423.79556274414 + 571.00225830078 ], "errors": [ 0 @@ -10029,7 +10048,7 @@ }, "sm_gibbs_energy": { "values": [ - -4925990 + -3662840 ], "units": [ "J/mol" @@ -10037,7 +10056,7 @@ }, "sm_enthalpy": { "values": [ - -5335180 + -4131190 ], "units": [ "J/mol" @@ -10045,7 +10064,7 @@ }, "sm_entropy_abs": { "values": [ - 619.08599853516 + 415.76501464844 ], "units": [ "J/(mol*K)" @@ -10053,7 +10072,7 @@ }, "sm_volume": { "values": [ - 14.550999641418 + 13.72350025177 ], "errors": [ 0 @@ -10062,12 +10081,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "TobH end-member of CSHQ SS model (downscaled)", - "symbol": "CSHQ-TobH", - "formula": "(CaO)0.6667(SiO2)1(H2O)1.5", + "name": "C2ASH5.5", + "symbol": "straetlingite5.5", + "formula": "Ca2Al2SiO7(H2O)5.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -10085,13 +10106,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 141.60000610352, - 0, - 0, + 0.005652769934386, + 1.6853699684143, + 6.3590498200483e-8, 0, 0, 0, @@ -10138,7 +10159,7 @@ ], "sm_heat_capacity_p": { "values": [ - 141.60000610352 + 502.49871826172 ], "errors": [ 0 @@ -10149,7 +10170,7 @@ }, "sm_gibbs_energy": { "values": [ - -1668560 + -5095200 ], "units": [ "J/mol" @@ -10157,7 +10178,7 @@ }, "sm_enthalpy": { "values": [ - -1841496.6488284 + -5603400 ], "units": [ "J/mol" @@ -10165,7 +10186,7 @@ }, "sm_entropy_abs": { "values": [ - 89.900001525879 + 454.79998779297 ], "units": [ "J/(mol*K)" @@ -10173,7 +10194,7 @@ }, "sm_volume": { "values": [ - 5.5 + 21.280000686646 ], "errors": [ 0 @@ -10182,12 +10203,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "T5C - C-S-H MCL=5 a=0 v=0.5 phi=0.5", - "symbol": "T5C-CNASHss", - "formula": "(CaO)1.25(SiO2)1.25(H2O)2.5", + "name": "C2ASH7_20% RH", + "symbol": "straetlingite7", + "formula": "Ca2Al2SiO7(H2O)7", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -10205,13 +10228,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 363.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 234.10000610352, - 0, - 0, + 0.0063289501704276, + 1.8869800567627, + 7.1197000295342e-8, 0, 0, 0, @@ -10258,7 +10281,7 @@ ], "sm_heat_capacity_p": { "values": [ - 234.10000610352 + 562.60797119141 ], "errors": [ 0 @@ -10269,7 +10292,7 @@ }, "sm_gibbs_energy": { "values": [ - -2516900 + -5463964.8 ], "units": [ "J/mol" @@ -10277,7 +10300,7 @@ }, "sm_enthalpy": { "values": [ - -2780272.7 + -6066750 ], "units": [ "J/mol" @@ -10285,7 +10308,7 @@ }, "sm_entropy_abs": { "values": [ - 159.89999389648 + 487.56399536133 ], "units": [ "J/(mol*K)" @@ -10293,7 +10316,7 @@ }, "sm_volume": { "values": [ - 7.9299998283386 + 21.549999237061 ], "errors": [ 0 @@ -10302,12 +10325,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "CASH-5CA MCL=5 a=1 v=0.5 i1=1 i2=0 u1=1 u2=0 M=2", - "symbol": "5CA", - "formula": "(CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625", + "name": "1/2 Monosulphate 12 for solid solution with Fe-Monosulphate", + "symbol": "monosulphate1205", + "formula": "Ca2AlS0.5O5(H2O)6", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -10329,8 +10354,8 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 177.1190032959, - 0, + 87.575500488281, + 1.2967499494553, 0, 0, 0, @@ -10378,7 +10403,7 @@ ], "sm_heat_capacity_p": { "values": [ - 177.1190032959 + 474.20150756836 ], "errors": [ 0 @@ -10389,7 +10414,7 @@ }, "sm_gibbs_energy": { "values": [ - -2292821 + -3889180 ], "units": [ "J/mol" @@ -10397,7 +10422,7 @@ }, "sm_enthalpy": { "values": [ - -2491270.9529658 + -4379318.3102092 ], "units": [ "J/mol" @@ -10405,7 +10430,7 @@ }, "sm_entropy_abs": { "values": [ - 163.10899353027 + 395.78601074219 ], "units": [ "J/(mol*K)" @@ -10413,7 +10438,7 @@ }, "sm_volume": { "values": [ - 5.7300000190735 + 15.505 ], "errors": [ 0 @@ -10422,12 +10447,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "CASH-5CNA MCL=5 a=1 v=0.5 i1=0 i2=1 u1=0.5 u2=0.5 M=2", - "symbol": "5CNA", - "formula": "(CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375", + "name": "C4AH11 (metastable)", + "symbol": "C4AH11", + "formula": "Ca4Al2(OH)14(H2O)4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -10445,13 +10472,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 323.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 176.2380065918, - 0, - 0, + 0.011945299804211, + 3.5614900588989, + 1.3437799850635e-7, 0, 0, 0, @@ -10498,7 +10525,7 @@ ], "sm_heat_capacity_p": { "values": [ - 176.2380065918 + 1061.8699951172 ], "errors": [ 0 @@ -10509,7 +10536,7 @@ }, "sm_gibbs_energy": { "values": [ - -2381807 + -6841421.7 ], "units": [ "J/mol" @@ -10517,7 +10544,7 @@ }, "sm_enthalpy": { "values": [ - -2568647.9889164 + -7656570.4 ], "units": [ "J/mol" @@ -10525,7 +10552,7 @@ }, "sm_entropy_abs": { "values": [ - 195.02699279785 + 772.65997314453 ], "units": [ "J/(mol*K)" @@ -10533,7 +10560,7 @@ }, "sm_volume": { "values": [ - 6.4510002136231 + 25.734600067139 ], "errors": [ 0 @@ -10542,12 +10569,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "JenH end-member of CSHQ SS model (downscaled)", - "symbol": "CSHQ-JenH", - "formula": "(CaO)1.3333(SiO2)1(H2O)2.1667", + "name": "C4AH13 (metastable)", + "symbol": "C4AH13", + "formula": "Ca4Al2(OH)14(H2O)6", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -10565,12 +10594,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 323.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 207.89999389648, - 0, + 208.63499450684, + 3.1305499076843, 0, 0, 0, @@ -10618,7 +10647,7 @@ ], "sm_heat_capacity_p": { "values": [ - 207.89999389648 + 1142.0084228516 ], "errors": [ 0 @@ -10629,7 +10658,7 @@ }, "sm_gibbs_energy": { "values": [ - -2273986 + -7325687.7 ], "units": [ "J/mol" @@ -10637,7 +10666,7 @@ }, "sm_enthalpy": { "values": [ - -2506255.8202348 + -8262370.4 ], "units": [ "J/mol" @@ -10645,7 +10674,7 @@ }, "sm_entropy_abs": { "values": [ - 142.5 + 831.53100585938 ], "units": [ "J/(mol*K)" @@ -10653,7 +10682,7 @@ }, "sm_volume": { "values": [ - 7.5999999046326 + 27.44700050354 ], "errors": [ 0 @@ -10662,12 +10691,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "JenD end-member of CSHQ SS model (downscaled)", - "symbol": "CSHQ-JenD", - "formula": "(CaO)1.5(SiO2)0.6667(H2O)2.5", + "name": "Monocarbonate9", + "symbol": "monocarbonate9", + "formula": "Ca4Al2CO9(H2O)9", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -10685,12 +10716,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 353.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 232.80000305176, - 0, + 192.41900634766, + 2.0419499874115, 0, 0, 0, @@ -10738,7 +10769,7 @@ ], "sm_heat_capacity_p": { "values": [ - 232.80000305176 + 801.22698974609 ], "errors": [ 0 @@ -10749,7 +10780,7 @@ }, "sm_gibbs_energy": { "values": [ - -2169558 + -6840264.4 ], "units": [ "J/mol" @@ -10757,7 +10788,7 @@ }, "sm_enthalpy": { "values": [ - -2400703.8919973 + -7618560 ], "units": [ "J/mol" @@ -10765,7 +10796,7 @@ }, "sm_entropy_abs": { "values": [ - 173.39999389648 + 640.64599609375 ], "units": [ "J/(mol*K)" @@ -10773,7 +10804,7 @@ }, "sm_volume": { "values": [ - 8.1000003814697 + 23.356000900269 ], "errors": [ 0 @@ -10782,12 +10813,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "T2C - C-S-H MCL=2 a=0 v=1 phi=1", - "symbol": "T2C-CNASHss", - "formula": "(CaO)1.5(SiO2)1(H2O)2.5", + "name": "Monosulphate10.5", + "symbol": "monosulphate10.5", + "formula": "Ca4Al2SO10(H2O)10.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -10805,12 +10838,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 363.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 237, - 0, + 172.21800231934, + 2.401750087738, 0, 0, 0, @@ -10858,7 +10891,7 @@ ], "sm_heat_capacity_p": { "values": [ - 237 + 888.2998046875 ], "errors": [ 0 @@ -10869,7 +10902,7 @@ }, "sm_gibbs_energy": { "values": [ - -2465400 + -7414900 ], "units": [ "J/mol" @@ -10877,7 +10910,7 @@ }, "sm_enthalpy": { "values": [ - -2720708.5 + -8311900 ], "units": [ "J/mol" @@ -10885,7 +10918,7 @@ }, "sm_entropy_abs": { "values": [ - 167 + 721.01000976562 ], "units": [ "J/(mol*K)" @@ -10893,7 +10926,7 @@ }, "sm_volume": { "values": [ - 8.0600004196167 + 28.159999847412 ], "errors": [ 0 @@ -10902,12 +10935,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "CASH-INFCA MCL=inf a=0.625 v=0 i1=1 i2=0 u1=2 u2=0 M=2", - "symbol": "INFCA", - "formula": "(CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625", + "name": "Monosulphate12", + "symbol": "monosulphate12", + "formula": "Ca4Al2SO10(H2O)12", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -10929,8 +10964,8 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 180.87899780273, - 0, + 175.15100097656, + 2.5934898853302, 0, 0, 0, @@ -10978,7 +11013,7 @@ ], "sm_heat_capacity_p": { "values": [ - 180.87899780273 + 948.40002441406 ], "errors": [ 0 @@ -10989,7 +11024,7 @@ }, "sm_gibbs_energy": { "values": [ - -2342902 + -7778356.5 ], "units": [ "J/mol" @@ -10997,7 +11032,7 @@ }, "sm_enthalpy": { "values": [ - -2551261.4031226 + -8758632.7 ], "units": [ "J/mol" @@ -11005,7 +11040,7 @@ }, "sm_entropy_abs": { "values": [ - 154.49800109863 + 791.57299804688 ], "units": [ "J/(mol*K)" @@ -11013,7 +11048,7 @@ }, "sm_volume": { "values": [ - 5.9310002326965 + 31.01 ], "errors": [ 0 @@ -11022,12 +11057,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "CASH-INFCNA MCL=inf a=0.625 v=0 i1=0 i2=1 u1=1.25 u2=0.75 M=2", - "symbol": "INFCNA", - "formula": "(CaO)1(SiO2)1.1875(Al2O3)0.15625(Na2O)0.34375(H2O)1.3125", + "name": "Monosulphate14", + "symbol": "monosulphate14", + "formula": "Ca4Al2SO10(H2O)14", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -11049,8 +11086,8 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 179.672, - 0, + 615, + 1.3869999647141, 0, 0, 0, @@ -11098,7 +11135,7 @@ ], "sm_heat_capacity_p": { "values": [ - 179.672 + 1028.5300292969 ], "errors": [ 0 @@ -11109,7 +11146,7 @@ }, "sm_gibbs_energy": { "values": [ - -2474284 + -8252870.3 ], "units": [ "J/mol" @@ -11117,7 +11154,7 @@ }, "sm_enthalpy": { "values": [ - -2666687.2 + -9321762 ], "units": [ "J/mol" @@ -11125,7 +11162,7 @@ }, "sm_entropy_abs": { "values": [ - 198.388 + 960.85400390625 ], "units": [ "J/(mol*K)" @@ -11133,7 +11170,7 @@ }, "sm_volume": { "values": [ - 6.93 + 33.159999847412 ], "errors": [ 0 @@ -11142,12 +11179,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "TobH - C-S-H MCL=infinite a=0 v=0 phi=0", - "symbol": "TobH-CNASHss", - "formula": "(CaO)1(SiO2)1.5(H2O)2.5", + "name": "Monosulphate16", + "symbol": "monosulphate16", + "formula": "Ca4Al2SO10(H2O)16", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -11165,12 +11204,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 363.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 231.19999694824, - 0, + 636, + 1.6059999465942, 0, 0, 0, @@ -11218,7 +11257,7 @@ ], "sm_heat_capacity_p": { "values": [ - 231.19999694824 + 1114.8299560547 ], "errors": [ 0 @@ -11229,7 +11268,7 @@ }, "sm_gibbs_energy": { "values": [ - -2560000 + -8726750 ], "units": [ "J/mol" @@ -11237,7 +11276,7 @@ }, "sm_enthalpy": { "values": [ - -2831436.8 + -9930500 ], "units": [ "J/mol" @@ -11245,7 +11284,7 @@ }, "sm_entropy_abs": { "values": [ - 152.80000305176 + 975.03497314453 ], "units": [ "J/(mol*K)" @@ -11253,7 +11292,7 @@ }, "sm_volume": { "values": [ - 8.5 + 35.04999923706 ], "errors": [ 0 @@ -11262,12 +11301,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "TobH end-member of CSH3T SS model (downscaled)", - "symbol": "CSH3T-TobH", - "formula": "(CaO)1(SiO2)1.5(H2O)2.5", + "name": "Monosulphate9", + "symbol": "monosulphate9", + "formula": "Ca4Al2SO10(H2O)9", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -11285,12 +11326,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 231.18400573731, - 0, + 168.93200683594, + 2.2111999988556, 0, 0, 0, @@ -11338,7 +11379,7 @@ ], "sm_heat_capacity_p": { "values": [ - 231.18400573731 + 828.20129394531 ], "errors": [ 0 @@ -11349,7 +11390,7 @@ }, "sm_gibbs_energy": { "values": [ - -2561532 + -7047598 ], "units": [ "J/mol" @@ -11357,7 +11398,7 @@ }, "sm_enthalpy": { "values": [ - -2832973.5 + -7845452.7 ], "units": [ "J/mol" @@ -11365,7 +11406,7 @@ }, "sm_entropy_abs": { "values": [ - 152.78399658203 + 703.67102050781 ], "units": [ "J/(mol*K)" @@ -11373,7 +11414,7 @@ }, "sm_volume": { "values": [ - 8.496000289917 + 27.459999084473 ], "errors": [ 0 @@ -11382,12 +11423,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "CASH-INFCN MCL=inf a=0 v=0 i1=1 i2=0 u1=0.75 u2=1.25 M=2", - "symbol": "INFCN", - "formula": "(CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875", + "name": "Ettringite30_desorp", + "symbol": "ettringite30", + "formula": "Ca6Al2(SO4)3(OH)12(H2O)24", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -11409,8 +11452,8 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 183.74800109863, - 0, + 1451.5, + 2.155699968338, 0, 0, 0, @@ -11458,7 +11501,7 @@ ], "sm_heat_capacity_p": { "values": [ - 183.74800109863 + 2094.2219238281 ], "errors": [ 0 @@ -11469,7 +11512,7 @@ }, "sm_gibbs_energy": { "values": [ - -2452457 + -14728137 ], "units": [ "J/mol" @@ -11477,7 +11520,7 @@ }, "sm_enthalpy": { "values": [ - -2641960.3918783 + -16950205.950133 ], "units": [ "J/mol" @@ -11485,7 +11528,7 @@ }, "sm_entropy_abs": { "values": [ - 185.58200073242 + 1792.3900146484 ], "units": [ "J/(mol*K)" @@ -11493,7 +11536,7 @@ }, "sm_volume": { "values": [ - 7.106999874115 + 70.779998779297 ], "errors": [ 0 @@ -11502,12 +11545,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2016:pap:" + ] }, { - "name": "C12A7 (12CaO_7Al2O3)", - "symbol": "C12A7", - "formula": "(CaO)12(Al2O3)7", + "name": "Ettringite9_desorp", + "symbol": "ettringite9", + "formula": "Ca6Al2(SO4)3(OH)12(H2O)3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -11524,14 +11569,14 @@ }, "limitsTP": { "range": true, - "lowerT": 298.15, - "upperT": 1310.15 + "lowerT": 273.15, + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 1263.4006347656, - 0.27405199408531, - -23137520, + 764.27001953125, + 1.6380000114441, + 0, 0, 0, 0, @@ -11572,13 +11617,13 @@ }, { "method": { - "40": "mv_pvnrt" + "34": "mv_constant" } } ], "sm_heat_capacity_p": { "values": [ - 1084.8254394531 + 1252.6400146484 ], "errors": [ 0 @@ -11589,7 +11634,7 @@ }, "sm_gibbs_energy": { "values": [ - -18451440 + -9540437.8 ], "units": [ "J/mol" @@ -11597,7 +11642,7 @@ }, "sm_enthalpy": { "values": [ - -19414429.44 + -10643707 ], "units": [ "J/mol" @@ -11605,7 +11650,7 @@ }, "sm_entropy_abs": { "values": [ - 1044.7447509766 + 646.63397216797 ], "units": [ "J/(mol*K)" @@ -11613,7 +11658,7 @@ }, "sm_volume": { "values": [ - 51.779998779297 + 36.099998474121 ], "errors": [ 0 @@ -11622,12 +11667,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2016:pap:" + ] }, { - "name": "C2S-beta", - "symbol": "C2S", - "formula": "(CaO)2SiO2", + "name": "Ettringite13_desorp", + "symbol": "ettringite13", + "formula": "Ca6Al2(SO4)3(OH)12(H2O)7", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -11644,14 +11691,14 @@ }, "limitsTP": { "range": true, - "lowerT": 298.15, - "upperT": 1200.15 + "lowerT": 273.15, + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 151.66999816894, - 0.036944698542356, - -3029220, + 970.73999023438, + 1.4830000400543, + 0, 0, 0, 0, @@ -11698,7 +11745,7 @@ ], "sm_heat_capacity_p": { "values": [ - 128.60800170898 + 1412.9000244141 ], "errors": [ 0 @@ -11709,7 +11756,7 @@ }, "sm_gibbs_energy": { "values": [ - -2193211 + -10540595 ], "units": [ "J/mol" @@ -11717,7 +11764,7 @@ }, "sm_enthalpy": { "values": [ - -2308480 + -11530290 ], "units": [ "J/mol" @@ -11725,7 +11772,7 @@ }, "sm_entropy_abs": { "values": [ - 127.61199951172 + 1960.5600585938 ], "units": [ "J/(mol*K)" @@ -11733,7 +11780,7 @@ }, "sm_volume": { "values": [ - 5.1789999008179 + 41.060001373291 ], "errors": [ 0 @@ -11742,12 +11789,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Baquerizo_ea:2016:pap:" + ] }, { - "name": "C3A (3CaO_Al2O3)", - "symbol": "C3A", - "formula": "(CaO)3Al2O3", + "name": "Fe-hemicarbonate", + "symbol": "Fe-hemicarbonate", + "formula": "Ca3O3Fe|3|2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -11764,15 +11813,15 @@ }, "limitsTP": { "range": true, - "lowerT": 298.15, - "upperT": 1800.15 + "lowerT": 273.15, + "upperT": 353.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 260.57998657227, - 0.019162699580193, - -5058460, - 0, + 308, + 1.2009999752045, + -908000, + 3200, 0, 0, 0, @@ -11818,7 +11867,7 @@ ], "sm_heat_capacity_p": { "values": [ - 209.38800048828 + 841.18804931641 ], "errors": [ 0 @@ -11829,7 +11878,7 @@ }, "sm_gibbs_energy": { "values": [ - -3382346 + -5952868.4 ], "units": [ "J/mol" @@ -11837,7 +11886,7 @@ }, "sm_enthalpy": { "values": [ - -3560584 + -6581020.3408304 ], "units": [ "J/mol" @@ -11845,7 +11894,7 @@ }, "sm_entropy_abs": { "values": [ - 205.43400573731 + 1270 ], "units": [ "J/(mol*K)" @@ -11853,7 +11902,7 @@ }, "sm_volume": { "values": [ - 8.9216995239258 + 27.33930015564 ], "errors": [ 0 @@ -11862,12 +11911,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Dilnesa_ea:2011:pap:" + ] }, { - "name": "Hemicarbonate10.5", - "symbol": "hemicarbonat10.5", - "formula": "(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10", + "name": "Fe-Monocarbonate", + "symbol": "Femonocarbonate", + "formula": "Ca4O4Fe|3|2O3CO2(H2O)12", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -11885,13 +11936,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 353.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 0.009513339959085, - 2.8364000320435, - 1.0701999997309e-7, + 611.75299072266, + 1.1572099924087, + -573210, 0, 0, 0, @@ -11938,7 +11989,7 @@ ], "sm_heat_capacity_p": { "values": [ - 845.68298339844 + 950.32684326172 ], "errors": [ 0 @@ -11949,7 +12000,7 @@ }, "sm_gibbs_energy": { "values": [ - -6970312.4 + -6674009.2 ], "units": [ "J/mol" @@ -11957,7 +12008,7 @@ }, "sm_enthalpy": { "values": [ - -7813250 + -7484610.1531972 ], "units": [ "J/mol" @@ -11965,7 +12016,10 @@ }, "sm_entropy_abs": { "values": [ - 668.27001953125 + 1230 + ], + "errors": [ + 1 ], "units": [ "J/(mol*K)" @@ -11973,7 +12027,7 @@ }, "sm_volume": { "values": [ - 26.126399993896 + 29.166599273682 ], "errors": [ 0 @@ -11982,12 +12036,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Dilnesa_ea:2011:pap:" + ] }, { - "name": "Hemicarbonate", - "symbol": "hemicarbonate", - "formula": "(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5", + "name": "1/2 Fe-Monosulphate for solid solution with monosuphate", + "symbol": "Fe-monosulph05", + "formula": "Ca2Fe|3|S0.5O5(H2O)6", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -12005,14 +12061,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 353.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 664.28759765625, - 1.0144499540329, - -1300000, - -800, + 288.7200012207, + 0.61699998378754, + 1010440, + 0, 0, 0, 0, @@ -12058,7 +12114,7 @@ ], "sm_heat_capacity_p": { "values": [ - 905.79052734375 + 484.04541015625 ], "errors": [ 0 @@ -12069,7 +12125,7 @@ }, "sm_gibbs_energy": { "values": [ - -7335972.8 + -3436620 ], "units": [ "J/mol" @@ -12077,7 +12133,7 @@ }, "sm_enthalpy": { "values": [ - -8270000 + -3831280.5467442 ], "units": [ "J/mol" @@ -12085,7 +12141,7 @@ }, "sm_entropy_abs": { "values": [ - 712.62731933594 + 715 ], "units": [ "J/(mol*K)" @@ -12093,7 +12149,7 @@ }, "sm_volume": { "values": [ - 28.451499938965 + 16.056999206543 ], "errors": [ 0 @@ -12102,12 +12158,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Dilnesa_ea:2012:pap:" + ] }, { - "name": "Hemicarbonate9", - "symbol": "hemicarbonate9", - "formula": "(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5", + "name": "Fe-Monosulphate", + "symbol": "Fe-monosulphate", + "formula": "Ca4Fe|3|2SO10(H2O)12", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -12125,13 +12183,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 353.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 0.0088371699675918, - 2.6347999572754, - 9.9413099974299e-8, + 577.44000244141, + 1.2339999675751, + 2020870, 0, 0, 0, @@ -12178,7 +12236,7 @@ ], "sm_heat_capacity_p": { "values": [ - 785.57446289062 + 968.09069824219 ], "errors": [ 0 @@ -12189,7 +12247,7 @@ }, "sm_gibbs_energy": { "values": [ - -6597416.2 + -6873247.9 ], "units": [ "J/mol" @@ -12197,7 +12255,7 @@ }, "sm_enthalpy": { "values": [ - -7349700 + -7662568.9934883 ], "units": [ "J/mol" @@ -12205,7 +12263,7 @@ }, "sm_entropy_abs": { "values": [ - 622.45068359375 + 1430 ], "units": [ "J/(mol*K)" @@ -12213,7 +12271,7 @@ }, "sm_volume": { "values": [ - 24.926000595093 + 32.113998413086 ], "errors": [ 0 @@ -12222,12 +12280,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Dilnesa_ea:2012:pap:" + ] }, { - "name": "C3S", - "symbol": "C3S", - "formula": "(CaO)3SiO2", + "name": "Siliceous hydrogarnet C3AS0.84H4.32 (end member?)", + "symbol": "C3AS0.84H4.32", + "formula": "(AlAlO3)[Ca3O3(SiO2)0.84(H2O)4.32]", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -12244,19 +12304,19 @@ }, "limitsTP": { "range": true, - "lowerT": 298.15, - "upperT": 1800.15 + "lowerT": 273.15, + "upperT": 363.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 208.57200622559, - 0.036066100001335, - -4246760, - 0, - 0, + 364.56698608398, + 0.4638699889183, + -9170950, + -361.19198608398, 0, 0, 0, + 925081024, 0, 0, 0, @@ -12298,7 +12358,7 @@ ], "sm_heat_capacity_p": { "values": [ - 171.55200195312 + 413.68789672852 ], "errors": [ 0 @@ -12309,7 +12369,7 @@ }, "sm_gibbs_energy": { "values": [ - -2784326 + -5365232.8 ], "units": [ "J/mol" @@ -12317,7 +12377,7 @@ }, "sm_enthalpy": { "values": [ - -2930599 + -5847441.5 ], "units": [ "J/mol" @@ -12325,7 +12385,7 @@ }, "sm_entropy_abs": { "values": [ - 168.61500549316 + 375.20001220703 ], "units": [ "J/(mol*K)" @@ -12333,7 +12393,7 @@ }, "sm_volume": { "values": [ - 7.3179998397827 + 14.249199867248 ], "errors": [ 0 @@ -12342,12 +12402,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Dilnesa_ea:2014:pap:" + ] }, { - "name": "C4AF", - "symbol": "C4AF", - "formula": "(CaO)4(Al2O3)(Fe|3|2O3)", + "name": "Siliceous hydrogarnet endmember Ca3AlFe|3|O6(SiO2)0.84(H2O)4.32", + "symbol": "C3AFS0.84H4.32", + "formula": "(AlFe|3|O3)[Ca3O3(SiO2)0.84(H2O)4.32]", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -12364,19 +12426,19 @@ }, "limitsTP": { "range": true, - "lowerT": 298.15, - "upperT": 1333.15 + "lowerT": 273.15, + "upperT": 363.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 374.42599487305, - 0.072801597416401, - 0, - 0, - 0, + 367.53601074219, + 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"formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -12485,13 +12549,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 343.15 + "upperT": 363.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 1030.5400390625, - 0.26300001144409, - -3395000, + 370.50531005859, + 0.47799998521805, + -7033032, 0, 0, 0, @@ -12538,7 +12602,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1070.76171875 + 433.90344238281 ], "errors": [ 0 @@ -12549,7 +12613,7 @@ }, "sm_gibbs_energy": { "values": [ - -7564515.1 + -4479897.5 ], "units": [ "J/mol" @@ -12557,7 +12621,7 @@ }, "sm_enthalpy": { "values": [ - -8700000 + -4822917.874252 ], "units": [ "J/mol" @@ -12565,7 +12629,7 @@ }, "sm_entropy_abs": { "values": [ - 897.10791015625 + 840 ], "units": [ "J/(mol*K)" @@ -12573,7 +12637,7 @@ }, "sm_volume": { "values": [ - 33 + 14.852299690247 ], "errors": [ 0 @@ -12582,12 +12646,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Dilnesa_ea:2014:pap:" + ] }, { - "name": "1/3 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- "formula": "(SiO2)2.4(CaO)2(H2O)3.2", + "name": "Fe|3|OOH microcrystalline", + "symbol": "FeOOHmic", + "formula": "Fe|3|OOH ", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -13085,13 +13159,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 363.15 + "upperT": 425.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 203.17500305176, - 0.38409000635147, - 0, + 100.67099761963, + -0.0083486000075936, + -2119900, 0, 0, 0, @@ -13138,7 +13212,7 @@ ], "sm_heat_capacity_p": { "values": [ - 317.69143676758 + 74.334205627441 ], "errors": [ 0 @@ -13149,7 +13223,7 @@ }, "sm_gibbs_energy": { "values": [ - -4186454.3104 + -480136.04 ], "units": [ "J/mol" @@ -13157,7 +13231,7 @@ }, "sm_enthalpy": { "values": [ - -4597957.9547416 + -509282.58695845 ], "units": [ "J/mol" @@ -13165,7 +13239,7 @@ }, "sm_entropy_abs": { "values": [ - 192 + 200 ], "units": [ "J/(mol*K)" @@ -13173,7 +13247,7 @@ }, "sm_volume": { "values": [ - 14.079999923706 + 3.4305500984192 ], "errors": [ 0 @@ -13182,12 +13256,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Dilnesa:2014:pap:" + ] }, - { - "name": "SiO2 (1 norm.) end-member of ECSH-I ideal SS", - "symbol": "ECSH1-SH", - "formula": "(SiO2H2O)1", + { + "name": "beta-hemihydrate", + "symbol": "hemihydrate", + "formula": "CaSO4(H2O)0.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -13209,7 +13285,7 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 119.82599639893, + 124.09999847412, 0, 0, 0, @@ -13258,7 +13334,7 @@ ], "sm_heat_capacity_p": { "values": [ - 119.82599639893 + 124.09999847412 ], "errors": [ 0 @@ -13269,7 +13345,7 @@ }, "sm_gibbs_energy": { "values": [ - -1085435 + -1436340.5 ], "units": [ "J/mol" @@ -13277,7 +13353,7 @@ }, "sm_enthalpy": { "values": [ - -1188575.7158023 + -1575274.9697464 ], "units": [ "J/mol" @@ -13285,7 +13361,7 @@ }, "sm_entropy_abs": { "values": [ - 111.26100158691 + 134.30000305176 ], "units": [ "J/(mol*K)" @@ -13293,7 +13369,7 @@ }, "sm_volume": { "values": [ - 3.3800001144409 + 6.1729998588562 ], "errors": [ 0 @@ -13302,12 +13378,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Garvin_ea:1987:book: ", + "Taylor:1997:book:" + ] }, { - "name": "Ettringite 1/3, for simple solid solution with tricarboaluminate", - "symbol": "ettringite03_ss", - "formula": "(SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667", + "name": "Jennite 10/6 end-member of id CSH SS (norm per 1 Si) ", + "symbol": "Jennite", + "formula": "(SiO2)1(CaO)1.666667(H2O)2.1", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -13325,13 +13404,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 333.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 646.37298583984, - 0.26300001144409, - 0, + 209.53100585938, + 0.1200689971447, + -3068964, 0, 0, 0, @@ -13378,7 +13457,7 @@ ], "sm_heat_capacity_p": { "values": [ - 724.78643798828 + 210.80549621582 ], "errors": [ 0 @@ -13389,7 +13468,7 @@ }, "sm_gibbs_energy": { "values": [ 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363.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 2042.0455322266, - 0.55849999189377, - -7782240, + 203.17500305176, + 0.38409000635147, + 0, 0, 0, 0, @@ -13498,7 +13581,7 @@ ], "sm_heat_capacity_p": { "values": [ - 2121.0166015625 + 317.69143676758 ], "errors": [ 0 @@ -13509,7 +13592,7 @@ }, "sm_gibbs_energy": { "values": [ - -14565637.95 + -4186454.3104 ], "units": [ "J/mol" @@ -13517,7 +13600,7 @@ }, "sm_enthalpy": { "values": [ - -16792181.236605 + -4597957.9547416 ], "units": [ "J/mol" @@ -13525,7 +13608,7 @@ }, "sm_entropy_abs": { "values": [ - 1858 + 192 ], "units": [ "J/(mol*K)" @@ -13533,7 +13616,7 @@ }, "sm_volume": { "values": [ - 65.040000915527 + 14.079999923706 ], "errors": [ 0 @@ -13542,12 +13625,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik_ea:2001:pap: ", + "Lothenbach_ea:2008:pap:", + "Lothenbach_ea:2008:pap:" + ] }, { - "name": "Ettringite, for solid solution with tricarboaluminate", - "symbol": "ettringite_ss", - "formula": "{SO4}3:Ca6Al2(OH)12(H2O)26", + "name": "T6 (tobermorite) CSH-II em (5/6) norm to 1 Si ", + "symbol": "Tob-II", + "formula": "(SiO2)1(CaO)0.833333(H2O)1.333333", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -13565,12 +13652,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 333.15 + "upperT": 363.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 1939.1199951172, - 0.78899997472763, + 84.656303405762, + 0.16003799438477, 0, 0, 0, @@ -13618,7 +13705,7 @@ ], "sm_heat_capacity_p": { "values": [ - 2174.3603515625 + 132.37162780762 ], "errors": [ 0 @@ -13629,7 +13716,7 @@ }, "sm_gibbs_energy": { "values": [ - -15205936.09 + -1744355.961 ], "units": [ "J/mol" @@ -13637,7 +13724,7 @@ }, "sm_enthalpy": { "values": [ - -17535007.497479 + -1915813.3435343 ], "units": [ "J/mol" @@ -13645,7 +13732,7 @@ }, "sm_entropy_abs": { "values": [ - 1900 + 80 ], "units": [ "J/(mol*K)" @@ -13653,7 +13740,7 @@ }, "sm_volume": { "values": [ - 70.703002929688 + 5.8699998855591 ], "errors": [ 0 @@ -13662,12 +13749,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik_ea:2002:pap:", + "Lothenbach_ea:2008:pap:", + "Lothenbach_ea:2008:pap:" + ] }, { - "name": "Al(OH)3 amorphous", - "symbol": "AlOHam", - "formula": "Al(OH)3", + "name": "TobCa end-member of ECSH-1 SS model (ideal)", + "symbol": "ECSH1-TobCa", + "formula": "((Ca(OH)2)0.8333SiO2H2O)1", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -13685,12 +13776,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 425.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 36.19160079956, - 0.19078999757767, + 170.39999389648, + 0, 0, 0, 0, @@ -13738,7 +13829,7 @@ ], "sm_heat_capacity_p": { "values": [ - 93.075798034668 + 170.39999389648 ], "errors": [ 0 @@ -13749,7 +13840,7 @@ }, "sm_gibbs_energy": { "values": [ - -1143205.1 + -1863620.5 ], "units": [ "J/mol" @@ -13757,7 +13848,7 @@ }, "sm_enthalpy": { "values": [ - -1280934 + -2059532.2040801 ], "units": [ "J/mol" @@ -13765,7 +13856,7 @@ }, "sm_entropy_abs": { "values": [ - 70.082000732422 + 114.59999847412 ], "units": [ "J/(mol*K)" @@ -13773,7 +13864,7 @@ }, "sm_volume": { "values": [ - 3.1956000328064 + 6.8000001907349 ], "errors": [ 0 @@ -13782,12 +13873,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "Al(OH)3 microcrystalline", - "symbol": "AlOHmic", - "formula": "Al(OH)3", + "name": "TobCa end-member of ECSH-2 SS model (ideal)", + "symbol": "ECSH2-TobCa", + "formula": "((Ca(OH)2)0.8333SiO2H2O)1", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -13805,12 +13898,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 425.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 36.19160079956, - 0.19078999757767, + 170.39999389648, + 0, 0, 0, 0, @@ -13858,7 +13951,7 @@ ], "sm_heat_capacity_p": { "values": [ - 93.07559967041 + 170.39999389648 ], "errors": [ 0 @@ -13869,7 +13962,7 @@ }, "sm_gibbs_energy": { "values": [ - -1148399.4 + -1863620.5 ], "units": [ "J/mol" @@ -13877,7 +13970,7 @@ }, "sm_enthalpy": { "values": [ - -1265282.2 + -2059532.2040801 ], "units": [ "J/mol" @@ -13885,7 +13978,7 @@ }, "sm_entropy_abs": { "values": [ - 140 + 114.59999847412 ], "units": [ "J/(mol*K)" @@ -13893,7 +13986,7 @@ }, "sm_volume": { "values": [ - 3.1956000328064 + 6.8000001907349 ], "errors": [ 0 @@ -13902,12 +13995,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "Gibbsite", - "symbol": "Gbs", - "formula": "Al(OH)3", + "name": "JenCa end-member of ECSH-2 SS model (ideal)", + "symbol": "ECSH2-JenCa", + "formula": "((Ca(OH)2)1.6667SiO2H2O)0.6", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -13925,12 +14020,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 425.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 36.191596984863, - 0.19079039990902, + 114.5, + 0, 0, 0, 0, @@ 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"upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 304.46966552734, - 0.12217280268669, - -9003968, + 237.02000427246, + 0, + 0, 0, 0, 0, @@ -14098,7 +14195,7 @@ ], "sm_heat_capacity_p": { "values": [ - 239.60601806641 + 237.02000427246 ], "errors": [ 0 @@ -14109,7 +14206,7 @@ }, "sm_gibbs_energy": { "values": [ - -3777714 + -2467081 ], "units": [ "J/mol" @@ -14117,7 +14214,7 @@ }, "sm_enthalpy": { "values": [ - -4098438 + -2722409.5 ], "units": [ "J/mol" @@ -14125,7 +14222,7 @@ }, "sm_entropy_abs": { "values": [ - 203.04951477051 + 166.93299865723 ], "units": [ "J/(mol*K)" @@ -14133,7 +14230,7 @@ }, "sm_volume": { "values": [ - 9.9519996643066 + 8.0558395385742 ], "errors": [ 0 @@ -14142,12 +14239,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "Graphite", - "symbol": "Gr", - "formula": "C|0|", + "name": "TobD end-member of CSHQ SS model (downscaled)", + "symbol": "CSHQ-TobD", + "formula": "((CaO)1.25(SiO2)1(H2O)2.75)0.6667", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -14165,13 +14264,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 2500.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 16.861520767212, - 0.0047697597183287, - -853536, + 166.89999389648, + 0, + 0, 0, 0, 0, @@ -14218,7 +14317,7 @@ ], "sm_heat_capacity_p": { "values": [ - 8.6818342208862 + 166.89999389648 ], "errors": [ 0 @@ -14229,7 +14328,7 @@ }, "sm_gibbs_energy": { "values": [ - 0 + -1570891 ], "units": [ "J/mol" @@ -14237,7 +14336,7 @@ }, "sm_enthalpy": { "values": [ - 0 + -1742413.4661302 ], "units": [ "J/mol" @@ -14245,7 +14344,7 @@ }, "sm_entropy_abs": { "values": [ - 5.7404479980469 + 121.80000305176 ], "units": [ "J/(mol*K)" @@ -14253,7 +14352,7 @@ }, "sm_volume": { "values": [ - 0.52979999780655 + 4.8000001907349 ], "errors": [ 0 @@ -14262,14 +14361,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "_rdc_zeolite P(Ca)", - "symbol": "zeoliteP_Ca", - "formula": "Ca(Al2Si2)O8(H2O)4.5", + "name": "T5C end-member of ternary CSH3T SS model (C/S=1.0)", + "symbol": "CSH3T-T5C", + "formula": "((CaO)1(SiO2)1(H2O)2)1.25", "formula_charge": 0, - "reaction": "zeoliteP_Ca", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -14278,102 +14378,119 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 373.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 234.14399719238, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - 753.30999755859 + 234.14399719238 ], "errors": [ - 40 + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -5057766.8 + -2518659 ], - "errors": [ - 11416 + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -5423522.1 + -2782034.4 ], - "errors": [ - 16000 + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - 779.29998779297 + 159.88999938965 ], - "errors": [ - 40 + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ - 15.284999847412 - ] - }, - "_label": "substance" - }, - { - "name": "_rdc_chabazite", - "symbol": "chabazite", - "formula": "Ca(Al2Si4)O12(H2O)6", - "formula_charge": 0, - "reaction": "chabazite", - "aggregate_state": { - "3": "AS_CRYSTAL" - }, - "class_": { - "0": "SC_COMPONENT" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 617.15899658203 - ], - "errors": [ - 10 - ] - }, - "sm_gibbs_energy": { - "values": [ - -7111757.5 - ], - "errors": [ - 11416 - ] - }, - "sm_enthalpy": { - "values": [ - -7774431.1 + 7.9260501861572 ], "errors": [ - 12000 - ] - }, - "sm_entropy_abs": { - "values": [ - 581.21301269531 + 0 ], - "errors": [ - 10 - ] - }, - "sm_volume": { - "values": [ - 25.115999221802 + "units": [ + "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "Portlandite", - "symbol": "Portlandite", - "formula": "Ca(OH)2", + "name": "SrSH end-member of ECSH-1 SS model (ideal), no alkali system", + "symbol": "ECSH1-SrSH", + "formula": "((Sr(OH)2)1SiO2H2O)1", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -14391,14 +14508,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 700.00000610352 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 186.69999694824, - -0.02191000059247, + 174.80000305176, + 0, + 0, 0, - -1600, 0, 0, 0, @@ -14444,7 +14561,7 @@ ], "sm_heat_capacity_p": { "values": [ - 87.505340576172 + 174.80000305176 ], "errors": [ 0 @@ -14455,7 +14572,7 @@ }, "sm_gibbs_energy": { "values": [ - -897013 + -2020892 ], "units": [ "J/mol" @@ -14463,7 +14580,7 @@ }, "sm_enthalpy": { "values": [ - -984675 + -2231628.8901345 ], "units": [ "J/mol" @@ -14471,7 +14588,7 @@ }, "sm_entropy_abs": { "values": [ - 83.39998626709 + 141.89999389648 ], "units": [ "J/(mol*K)" @@ -14479,7 +14596,7 @@ }, "sm_volume": { "values": [ - 3.305999994278 + 6.4000000953674 ], "errors": [ 0 @@ -14488,12 +14605,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "1/2C4AH13 (metastable)", - "symbol": "C2AH65", - "formula": "Ca2Al(OH)7(H2O)3", + "name": "SrSH end-member of ECSH-2 SS model (ideal), in ACW (OPC pore solution)", + "symbol": "ECSH2-SrSH(ACW)", + "formula": "((Sr(OH)2)1SiO2H2O)1", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -14511,12 +14630,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 323.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 104.31700134277, - 1.565269947052, + 174.80000305176, + 0, 0, 0, 0, @@ -14564,7 +14683,7 @@ ], "sm_heat_capacity_p": { "values": [ - 571.00225830078 + 174.80000305176 ], "errors": [ 0 @@ -14575,7 +14694,7 @@ }, "sm_gibbs_energy": { "values": [ - -3662840 + -2016330 ], "units": [ "J/mol" @@ -14583,7 +14702,7 @@ }, "sm_enthalpy": { "values": [ - -4131190 + -2227066.8901345 ], "units": [ "J/mol" @@ -14591,7 +14710,7 @@ }, "sm_entropy_abs": { "values": [ - 415.76501464844 + 141.89999389648 ], "units": [ "J/(mol*K)" @@ -14599,7 +14718,7 @@ }, "sm_volume": { "values": [ - 13.72350025177 + 6.4000000953674 ], "errors": [ 0 @@ -14608,12 +14727,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "C2AH7.5metastable)", - "symbol": "C2AH7.5", - "formula": "Ca2Al2(OH)10(H2O)2.5", + "name": "SrSH end-member of ECSH-2 SS model (ideal), no alkali system", + "symbol": "ECSH2-SrSH", + "formula": "((Sr(OH)2)1SiO2H2O)1", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -14631,13 +14752,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 323.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 322.59149169922, - 0.72767817974091, - -326352, + 174.80000305176, + 0, + 0, 0, 0, 0, @@ -14684,7 +14805,7 @@ ], "sm_heat_capacity_p": { "values": [ - 535.87744140625 + 174.80000305176 ], "errors": [ 0 @@ -14695,7 +14816,7 @@ }, "sm_gibbs_energy": { "values": [ - -4695538.5 + -2019751 ], "units": [ "J/mol" @@ -14703,7 +14824,7 @@ }, "sm_enthalpy": { "values": [ - -5277525.0480431 + -2230487.8901345 ], "units": [ "J/mol" @@ -14711,7 +14832,7 @@ }, "sm_entropy_abs": { "values": [ - 450 + 141.89999389648 ], "units": [ "J/(mol*K)" @@ -14719,7 +14840,7 @@ }, "sm_volume": { "values": [ - 17.971000671387 + 6.4000000953674 ], "errors": [ 0 @@ -14728,12 +14849,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "C2ASH5.5", - "symbol": "straetlingite5.5", - "formula": "Ca2Al2SiO7(H2O)5.5", + "name": "TobH end-member of CSHQ SS model (downscaled)", + "symbol": "CSHQ-TobH", + "formula": "(CaO)0.6667(SiO2)1(H2O)1.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -14751,13 +14874,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 0.005652769934386, - 1.6853699684143, - 6.3590498200483e-8, + 141.60000610352, + 0, + 0, 0, 0, 0, @@ -14804,7 +14927,7 @@ ], "sm_heat_capacity_p": { "values": [ - 502.49871826172 + 141.60000610352 ], "errors": [ 0 @@ -14815,7 +14938,7 @@ }, "sm_gibbs_energy": { "values": [ - -5095200 + -1668560 ], "units": [ "J/mol" @@ -14823,7 +14946,7 @@ }, "sm_enthalpy": { "values": [ - -5603400 + -1841496.6488284 ], "units": [ "J/mol" @@ -14831,7 +14954,7 @@ }, "sm_entropy_abs": { "values": [ - 454.79998779297 + 89.900001525879 ], "units": [ "J/(mol*K)" @@ -14839,7 +14962,7 @@ }, "sm_volume": { "values": [ - 21.280000686646 + 5.5 ], "errors": [ 0 @@ -14848,12 +14971,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "C2ASH7_20% RH", - "symbol": "straetlingite7", - "formula": "Ca2Al2SiO7(H2O)7", + "name": "JenH end-member of CSHQ SS model (downscaled)", + "symbol": "CSHQ-JenH", + "formula": "(CaO)1.3333(SiO2)1(H2O)2.1667", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -14871,13 +14996,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 0.0063289501704276, - 1.8869800567627, - 7.1197000295342e-8, + 207.89999389648, + 0, + 0, 0, 0, 0, @@ -14924,7 +15049,7 @@ ], "sm_heat_capacity_p": { "values": [ - 562.60797119141 + 207.89999389648 ], "errors": [ 0 @@ -14935,7 +15060,7 @@ }, "sm_gibbs_energy": { "values": [ - -5463964.8 + -2273986 ], "units": [ "J/mol" @@ -14943,7 +15068,7 @@ }, "sm_enthalpy": { "values": [ - -6066750 + -2506255.8202348 ], "units": [ "J/mol" @@ -14951,7 +15076,7 @@ }, "sm_entropy_abs": { "values": [ - 487.56399536133 + 142.5 ], "units": [ "J/(mol*K)" @@ -14959,7 +15084,7 @@ }, "sm_volume": { "values": [ - 21.549999237061 + 7.5999999046326 ], "errors": [ 0 @@ -14968,12 +15093,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "C2ASH8", - "symbol": "straetlingite", - "formula": "Ca2Al2SiO7(H2O)8", + "name": "JenD end-member of CSHQ SS model (downscaled)", + "symbol": "CSHQ-JenD", + "formula": "(CaO)1.5(SiO2)0.6667(H2O)2.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -14991,14 +15118,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 438.47235107422, - 0.74877381324768, - -1129680, - -800, + 232.80000305176, + 0, + 0, + 0, 0, 0, 0, @@ -15044,7 +15171,7 @@ ], "sm_heat_capacity_p": { "values": [ - 602.67993164062 + 232.80000305176 ], "errors": [ 0 @@ -15055,7 +15182,7 @@ }, "sm_gibbs_energy": { "values": [ - -5705147.8 + -2169558 ], "units": [ "J/mol" @@ -15063,7 +15190,7 @@ }, "sm_enthalpy": { "values": [ - -6360000 + -2400703.8919973 ], "units": [ "J/mol" @@ -15071,7 +15198,7 @@ }, "sm_entropy_abs": { "values": [ - 546.17993164062 + 173.39999389648 ], "units": [ "J/(mol*K)" @@ -15079,7 +15206,7 @@ }, "sm_volume": { "values": [ - 21.611000061035 + 8.1000003814697 ], "errors": [ 0 @@ -15088,12 +15215,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "Monocarbonate", - "symbol": "monocarbonate05", - "formula": "Ca2AlC0.5O4.5(H2O)5.5", + "name": "TobH end-member of CSH3T SS model (downscaled)", + "symbol": "CSH3T-TobH", + "formula": "(CaO)1(SiO2)1.5(H2O)2.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -15111,13 +15240,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 353.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 308.95199584961, - 0.49077698588371, - -1297040, + 231.18400573731, + 0, + 0, 0, 0, 0, @@ -15164,7 +15293,7 @@ ], "sm_heat_capacity_p": { "values": [ - 440.68618774414 + 231.18400573731 ], "errors": [ 0 @@ -15175,7 +15304,7 @@ }, "sm_gibbs_energy": { "values": [ - -3668730 + -2561532 ], "units": [ "J/mol" @@ -15183,7 +15312,7 @@ }, "sm_enthalpy": { "values": [ - -4125000 + -2832973.5 ], "units": [ "J/mol" @@ -15191,7 +15320,7 @@ }, "sm_entropy_abs": { "values": [ - 328.44198608398 + 152.78399658203 ], "units": [ "J/(mol*K)" @@ -15199,7 +15328,7 @@ }, "sm_volume": { "values": [ - 13.097900390625 + 8.496000289917 ], "errors": [ 0 @@ -15208,12 +15337,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:" + ] }, { - "name": "C2AClH5 1/2Friedel's salt-ideal theoretical composition", - "symbol": "C2AClH5", - "formula": "Ca2AlCl(OH)6(H2O)2", + "name": "T5C - C-S-H MCL=5 a=0 v=0.5 phi=0.5", + "symbol": "T5C-CNASHss", + "formula": "(CaO)1.25(SiO2)1.25(H2O)2.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -15231,14 +15362,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 323.15 + "upperT": 363.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 249.03799438477, - 0.44751998782158, - -1018500, - 751.5, + 234.10000610352, + 0, + 0, + 0, 0, 0, 0, @@ -15284,7 +15415,7 @@ ], "sm_heat_capacity_p": { "values": [ - 414.53100585938 + 234.10000610352 ], "errors": [ 0 @@ -15295,7 +15426,7 @@ }, "sm_gibbs_energy": { "values": [ - -3405450 + -2516900 ], "units": [ "J/mol" @@ -15303,7 +15434,7 @@ }, "sm_enthalpy": { "values": [ - -3802000 + -2780272.7 ], "units": [ "J/mol" @@ -15311,7 +15442,7 @@ }, "sm_entropy_abs": { "values": [ - 365.5 + 159.89999389648 ], "units": [ "J/(mol*K)" @@ -15319,7 +15450,7 @@ }, "sm_volume": { "values": [ - 13.614999771118 + 7.9299998283386 ], "errors": [ 0 @@ -15328,12 +15459,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:", + "Myers_ea:2014:pap:" + ] }, { - "name": "1/2 Monosulphate 12 for solid solution with Fe-Monosulphate", - "symbol": "monosulphate1205", - "formula": "Ca2AlS0.5O5(H2O)6", + "name": "T2C - C-S-H MCL=2 a=0 v=1 phi=1", + "symbol": "T2C-CNASHss", + "formula": "(CaO)1.5(SiO2)1(H2O)2.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -15351,12 +15485,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 363.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 87.575500488281, - 1.2967499494553, + 237, + 0, 0, 0, 0, @@ -15404,7 +15538,7 @@ ], "sm_heat_capacity_p": { "values": [ - 474.20150756836 + 237 ], "errors": [ 0 @@ -15415,7 +15549,7 @@ }, "sm_gibbs_energy": { "values": [ - -3889180 + -2465400 ], "units": [ "J/mol" @@ -15423,7 +15557,7 @@ }, "sm_enthalpy": { "values": [ - -4379318.3102092 + -2720708.5 ], "units": [ "J/mol" @@ -15431,7 +15565,7 @@ }, "sm_entropy_abs": { "values": [ - 395.78601074219 + 167 ], "units": [ "J/(mol*K)" @@ -15439,7 +15573,7 @@ }, "sm_volume": { "values": [ - 15.505 + 8.0600004196167 ], "errors": [ 0 @@ -15448,12 +15582,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:", + "Myers_ea:2014:pap:" + ] }, { - "name": "1/2 Fe-Monosulphate for solid solution with monosuphate", - "symbol": "Fe-monosulph05", - "formula": "Ca2Fe|3|S0.5O5(H2O)6", + "name": "TobH - C-S-H MCL=infinite a=0 v=0 phi=0", + "symbol": "TobH-CNASHss", + "formula": "(CaO)1(SiO2)1.5(H2O)2.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -15471,13 +15608,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 353.15 + "upperT": 363.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 288.7200012207, - 0.61699998378754, - 1010440, + 231.19999694824, + 0, + 0, 0, 0, 0, @@ -15524,7 +15661,7 @@ ], "sm_heat_capacity_p": { "values": [ - 484.04541015625 + 231.19999694824 ], "errors": [ 0 @@ -15535,7 +15672,7 @@ }, "sm_gibbs_energy": { "values": [ - -3436620 + -2560000 ], "units": [ "J/mol" @@ -15543,7 +15680,7 @@ }, "sm_enthalpy": { "values": [ - -3831280.5467442 + -2831436.8 ], "units": [ "J/mol" @@ -15551,7 +15688,7 @@ }, "sm_entropy_abs": { "values": [ - 715 + 152.80000305176 ], "units": [ "J/(mol*K)" @@ -15559,7 +15696,7 @@ }, "sm_volume": { "values": [ - 16.056999206543 + 8.5 ], "errors": [ 0 @@ -15568,12 +15705,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Kulik:2011:pap:", + "Myers_ea:2014:pap:" + ] }, { - "name": "1/2 Ettringite for simple solid solution with Fe-ettringite", - "symbol": "ettringite05", - "formula": "Ca3Al(SO4)1.5(OH)6(H2O)13", + "name": "KOH2.5SiO2H2O amorphous", + "symbol": "KSiOH", + "formula": "((KOH)2.5SiO2H2O)0.2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -15581,7 +15721,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 298.15, + "Tst": 293.15, "Pst": 100000, "TPMethods": [ { @@ -15591,13 +15731,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 333.15 + "upperT": 622.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 969.55999755859, - 0.39449998736381, - 0, + 46.944499969482, + 0.034308798611164, + -1129680, 0, 0, 0, @@ -15644,7 +15784,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1087.1801757812 + 43.856700897217 ], "errors": [ 0 @@ -15655,7 +15795,7 @@ }, "sm_gibbs_energy": { "values": [ - -7602970 + -440800 ], "units": [ "J/mol" @@ -15663,7 +15803,7 @@ }, "sm_enthalpy": { "values": [ - -8767505.7037394 + -489578.96 ], "units": [ "J/mol" @@ -15671,7 +15811,7 @@ }, "sm_entropy_abs": { "values": [ - 950 + 41.338001251221 ], "units": [ "J/(mol*K)" @@ -15679,7 +15819,7 @@ }, "sm_volume": { "values": [ - 35.351501464844 + 1.2400000095367 ], "errors": [ 0 @@ -15688,12 +15828,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea_b:2012:pap:", + "Robie_Hem:1995:pap:" + ] }, { - "name": "C3AH6", - "symbol": "C3AH6", - "formula": "Ca3Al2O6(H2O)6", + "name": "KSH 2.5:1 end-member of id ECSH-1 SS", + "symbol": "ECSH1-KSH", + "formula": "((KOH)2.5SiO2H2O)0.2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -15701,7 +15844,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 298.15, + "Tst": 293.15, "Pst": 100000, "TPMethods": [ { @@ -15715,9 +15858,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 290.04998779297, - 0.64425998926163, - -3248000, + 40.599998474121, + 0, + 0, 0, 0, 0, @@ -15764,7 +15907,7 @@ ], "sm_heat_capacity_p": { "values": [ - 445.59796142578 + 40.599998474121 ], "errors": [ 0 @@ -15775,10 +15918,7 @@ }, "sm_gibbs_energy": { "values": [ - -5008154.9 - ], - "errors": [ - 2800 + -443346 ], "units": [ "J/mol" @@ -15786,10 +15926,7 @@ }, "sm_enthalpy": { "values": [ - -5537245.3145132 - ], - "errors": [ - 2840.3463113469 + -490054.73034536 ], "units": [ "J/mol" @@ -15797,10 +15934,7 @@ }, "sm_entropy_abs": { "values": [ - 421.70001220703 - ], - "errors": [ - 1.6000000238419 + 48.400001525879 ], "units": [ "J/(mol*K)" @@ -15808,7 +15942,7 @@ }, "sm_volume": { "values": [ - 14.970199584961 + 1.2400000095367 ], "errors": [ 0 @@ -15817,12 +15951,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea_b:2012:pap:", + "Robie_Hem:1995:pap:" + ] }, { - "name": "C3AS0.41H5.18", - "symbol": "C3AS0.41H5.18", - "formula": "Ca3Al2O6(SiO2)0.41(H2O)5.18", + "name": "KSH 2.5:1 end-member of ideal ECSH-2 SS", + "symbol": "ECSH2-KSH", + "formula": "((KOH)2.5SiO2H2O)0.2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -15830,7 +15967,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 298.15, + "Tst": 293.15, "Pst": 100000, "TPMethods": [ { @@ -15840,18 +15977,18 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 363.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 326.42147827148, - 0.5562099814415, - -6138964.5, - -176.2958984375, + 40.599998474121, + 0, + 0, + 0, + 0, 0, 0, 0, - 451528000, 0, 0, 0, @@ -15893,7 +16030,7 @@ ], "sm_heat_capacity_p": { "values": [ - 430.0221862793 + 40.599998474121 ], "errors": [ 0 @@ -15904,7 +16041,7 @@ }, "sm_gibbs_energy": { "values": [ - -5192853.3 + -440490 ], "units": [ "J/mol" @@ -15912,7 +16049,7 @@ }, "sm_enthalpy": { "values": [ - -5699022.3964133 + -487198.73034536 ], "units": [ "J/mol" @@ -15920,7 +16057,7 @@ }, "sm_entropy_abs": { "values": [ - 399.13299560547 + 48.400001525879 ], "units": [ "J/(mol*K)" @@ -15928,7 +16065,7 @@ }, "sm_volume": { "values": [ - 14.612000465393 + 1.2400000095367 ], "errors": [ 0 @@ -15937,12 +16074,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea_b:2012:pap:", + "Robie_Hem:1995:pap:" + ] }, { - "name": "1/2 Fe-Ettringite (for simple solid solution with Al-ettringite)", - "symbol": "Fe-ettringite05", - "formula": "Ca3Fe|3|(SO4)1.5(OH)6(H2O)13", + "name": "NaOH2.5SiO2H2O amorphous", + "symbol": "NaSiOH", + "formula": "((NaOH)2.5SiO2H2O)0.2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -15950,7 +16090,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 298.15, + "Tst": 293.15, "Pst": 100000, "TPMethods": [ { @@ -15960,13 +16100,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 333.15 + "upperT": 622.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 961.19000244141, - 0.42750000953674, - 1010440, + 46.944499969482, + 0.034308798611164, + -1129680, 0, 0, 0, @@ -16013,7 +16153,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1100.0159912109 + 43.856700897217 ], "errors": [ 0 @@ -16024,7 +16164,7 @@ }, "sm_gibbs_energy": { "values": [ - -7141180 + -431200 ], "units": [ "J/mol" @@ -16032,7 +16172,7 @@ }, "sm_enthalpy": { "values": [ - -8299947.9887821 + -478017.78 ], "units": [ "J/mol" @@ -16040,7 +16180,7 @@ }, "sm_entropy_abs": { "values": [ - 968.32501220703 + 41.338001251221 ], "units": [ "J/(mol*K)" @@ -16048,7 +16188,7 @@ }, "sm_volume": { "values": [ - 35.877998352051 + 1.0499999523163 ], "errors": [ 0 @@ -16057,12 +16197,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea_b:2012:pap:", + "Robie_Hem:1995:pap:" + ] }, { - "name": "C3FH6 (metastable, tentative data)", - "symbol": "C3FH6", - "formula": "Ca3Fe|3|2O6(H2O)6", + "name": "NaSH 2.5:1 end-member of id ECSH-1 SS", + "symbol": "ECSH1-NaSH", + "formula": "((NaOH)2.5SiO2H2O)0.2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -16070,7 +16213,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 298.15, + "Tst": 293.15, "Pst": 100000, "TPMethods": [ { @@ -16084,9 +16227,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 329.85998535156, - 0.63849997520447, - -4742100, + 37.909999847412, + 0, + 0, 0, 0, 0, @@ -16133,7 +16276,7 @@ ], "sm_heat_capacity_p": { "values": [ - 466.88284301758 + 37.909999847412 ], "errors": [ 0 @@ -16144,7 +16287,7 @@ }, "sm_gibbs_energy": { "values": [ - -4122819.5 + -433569 ], "units": [ "J/mol" @@ -16152,7 +16295,7 @@ }, "sm_enthalpy": { "values": [ - -4517641.0480171 + -480430.17015697 ], "units": [ "J/mol" @@ -16160,7 +16303,7 @@ }, "sm_entropy_abs": { "values": [ - 870 + 41.189998626709 ], "units": [ "J/(mol*K)" @@ -16168,7 +16311,7 @@ }, "sm_volume": { "values": [ - 15.528699874878 + 1.0499999523163 ], "errors": [ 0 @@ -16177,12 +16320,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea_b:2012:pap:", + "Robie_Hem:1995:pap:" + ] }, { - "name": "C3FS1.34H3.32", - "symbol": "C3FS1.34H3.32", - "formula": "Ca3Fe|3|2O6(SiO2)1.34(H2O)3.32", + "name": "NaSH 2.5:1 end-member of id ECSH-2 SS", + "symbol": "ECSH2-NaSH", + "formula": "((NaOH)2.5SiO2H2O)0.2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -16190,7 +16336,7 @@ "class_": { "0": "SC_COMPONENT" }, - "Tst": 298.15, + "Tst": 293.15, "Pst": 100000, "TPMethods": [ { @@ -16200,13 +16346,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 363.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 394.69799804688, - 0.38251999020576, - -8396682, + 37.909999847412, + 0, + 0, 0, 0, 0, @@ -16253,7 +16399,7 @@ ], "sm_heat_capacity_p": { "values": [ - 414.28848266602 + 37.909999847412 ], "errors": [ 0 @@ -16264,7 +16410,7 @@ }, "sm_gibbs_energy": { "values": [ - -4681082.1 + -430720 ], "units": [ "J/mol" @@ -16272,7 +16418,7 @@ }, "sm_enthalpy": { "values": [ - -4993907.3351061 + -477581.17015697 ], "units": [ "J/mol" @@ -16280,7 +16426,7 @@ }, "sm_entropy_abs": { "values": [ - 820 + 41.189998626709 ], "units": [ "J/(mol*K)" @@ -16288,7 +16434,7 @@ }, "sm_volume": { "values": [ - 14.852299690247 + 1.0499999523163 ], "errors": [ 0 @@ -16297,12 +16443,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea_b:2012:pap:", + "Robie_Hem:1995:pap:" + ] }, { - "name": "Fe-hemicarbonate", - "symbol": "Fe-hemicarbonate", - "formula": "Ca3O3Fe|3|2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5", + "name": "syngenite (Cpr,Sr=0 of arcanite+anhydr+1/2(gypsum-anhydr)=syngenite)", + "symbol": "syngenite", + "formula": "K2Ca(SO4)2H2O", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -16320,14 +16469,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 353.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 308, - 1.2009999752045, - -908000, - 3200, + 201.16325378418, + 0.30795121192932, + -1782000, + 0, 0, 0, 0, @@ -16373,7 +16522,7 @@ ], "sm_heat_capacity_p": { "values": [ - 841.18804931641 + 272.93243408203 ], "errors": [ 0 @@ -16384,7 +16533,7 @@ }, "sm_gibbs_energy": { "values": [ - -5952868.4 + -2884913 ], "units": [ "J/mol" @@ -16392,7 +16541,7 @@ }, "sm_enthalpy": { "values": [ - -6581020.3408304 + -3172034 ], "units": [ "J/mol" @@ -16400,7 +16549,7 @@ }, "sm_entropy_abs": { "values": [ - 1270 + 325.85000610352 ], "units": [ "J/(mol*K)" @@ -16408,7 +16557,7 @@ }, "sm_volume": { "values": [ - 27.33930015564 + 12.753999710083 ], "errors": [ 0 @@ -16417,12 +16566,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2006:pap:", + "Corazza:1967:book:" + ] }, { - "name": "C4A(NO2)2 H10 ", - "symbol": "mononitrite", - "formula": "Ca4Al2(OH)12N|3|2O4(H2O)4", + "name": "hydrotalcite ", + "symbol": "hydrotalcite", + "formula": "Mg4Al2O7(H2O)10", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -16440,16 +16592,16 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 273.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 565, - 0.99000000953674, - -2240000, - 703.29998779297, - 0, - 0, + -363.90341186523, + 4.208399772644, + 3754094.25, + 628.97497558594, + -0.0042400001548231, + 0.0000021122000362084, 0, 0, 0, @@ -16493,7 +16645,7 @@ ], "sm_heat_capacity_p": { "values": [ - 876 + 648.56146240234 ], "errors": [ 0 @@ -16504,7 +16656,7 @@ }, "sm_gibbs_energy": { "values": [ - -6606875 + -6394560 ], "units": [ "J/mol" @@ -16512,7 +16664,7 @@ }, "sm_enthalpy": { "values": [ - -7493178.6 + -7196238.5252186 ], "units": [ "J/mol" @@ -16520,7 +16672,7 @@ }, "sm_entropy_abs": { "values": [ - 799 + 548.90997314453 ], "units": [ "J/(mol*K)" @@ -16528,7 +16680,7 @@ }, "sm_volume": { "values": [ - 27.510000228882 + 22.020000457764 ], "errors": [ 0 @@ -16537,12 +16689,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2006:pap:", + "Lothenbach_ea:2008:pap:", + "Mascolo_ea:1980:pap:" + ] }, { - "name": "C4A(NO3)2 H10 ", - "symbol": "mononitrate", - "formula": "Ca4Al2(OH)12N|5|2O6(H2O)4", + "name": "Monocarbonate", + "symbol": "monocarbonate05", + "formula": "Ca2AlC0.5O4.5(H2O)5.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -16560,14 +16716,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 273.15 + "upperT": 353.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 580, - 1.0199999809265, - -2770000, - 872.20001220703, + 308.95199584961, + 0.49077698588371, + -1297040, + 0, 0, 0, 0, @@ -16613,7 +16769,7 @@ ], "sm_heat_capacity_p": { "values": [ - 905 + 440.68618774414 ], "errors": [ 0 @@ -16624,7 +16780,7 @@ }, "sm_gibbs_energy": { "values": [ - -6778121.6 + -3668730 ], "units": [ "J/mol" @@ -16632,7 +16788,7 @@ }, "sm_enthalpy": { "values": [ - -7719379 + -4125000 ], "units": [ "J/mol" @@ -16640,7 +16796,7 @@ }, "sm_entropy_abs": { "values": [ - 821 + 328.44198608398 ], "units": [ "J/(mol*K)" @@ -16648,7 +16804,7 @@ }, "sm_volume": { "values": [ - 29.659999847412 + 13.097900390625 ], "errors": [ 0 @@ -16657,12 +16813,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2006:pap:", + "Matschei_ea:2007:pap", + "Taylor:1997:book:" + ] }, { - "name": "C4AH19 (metastable)", - "symbol": "C4AH19", - "formula": "Ca4Al2(OH)14(H2O)12", + "name": "Monocarbonate", + "symbol": "monocarbonate", + "formula": "Ca4Al2CO9(H2O)11", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -16680,14 +16840,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 323.15 + "upperT": 353.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 1162.8354492188, - 1.0473475456238, + 617.90277099609, + 0.98155301809311, + -2594080, 0, - -1600, 0, 0, 0, @@ -16733,7 +16893,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1382.4399414062 + 881.37091064453 ], "errors": [ 0 @@ -16744,7 +16904,7 @@ }, "sm_gibbs_energy": { "values": [ - -8749935.7 + -7337459.1 ], "units": [ "J/mol" @@ -16752,7 +16912,7 @@ }, "sm_enthalpy": { "values": [ - -10017870.413229 + -8250000 ], "units": [ "J/mol" @@ -16760,7 +16920,7 @@ }, "sm_entropy_abs": { "values": [ - 1120 + 656.88275146484 ], "units": [ "J/(mol*K)" @@ -16768,7 +16928,7 @@ }, "sm_volume": { "values": [ - 36.869998931885 + 26.19580078125 ], "errors": [ 0 @@ -16777,12 +16937,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2006:pap:", + "Matschei_ea:2007:pap", + "Taylor:1997:book:" + ] }, { - "name": "C4AH11 (metastable)", - "symbol": "C4AH11", - "formula": "Ca4Al2(OH)14(H2O)4", + "name": "Al(OH)3 amorphous", + "symbol": "AlOHam", + "formula": "Al(OH)3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -16800,13 +16964,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 323.15 + "upperT": 425.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 0.011945299804211, - 3.5614900588989, - 1.3437799850635e-7, + 36.19160079956, + 0.19078999757767, + 0, 0, 0, 0, @@ -16853,7 +17017,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1061.8699951172 + 93.075798034668 ], "errors": [ 0 @@ -16864,7 +17028,7 @@ }, "sm_gibbs_energy": { "values": [ - -6841421.7 + -1143205.1 ], "units": [ "J/mol" @@ -16872,7 +17036,7 @@ }, "sm_enthalpy": { "values": [ - -7656570.4 + -1280934 ], "units": [ "J/mol" @@ -16880,7 +17044,7 @@ }, "sm_entropy_abs": { "values": [ - 772.65997314453 + 70.082000732422 ], "units": [ "J/(mol*K)" @@ -16888,7 +17052,7 @@ }, "sm_volume": { "values": [ - 25.734600067139 + 3.1956000328064 ], "errors": [ 0 @@ -16897,12 +17061,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2007:pap:", + "Lothenbach_ea:2007:pap:" + ] }, { - "name": "C4AH13 (metastable)", - "symbol": "C4AH13", - "formula": "Ca4Al2(OH)14(H2O)6", + "name": "C3S", + "symbol": "C3S", + "formula": "(CaO)3SiO2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -16919,14 +17086,14 @@ }, "limitsTP": { "range": true, - "lowerT": 273.15, - "upperT": 323.15 + "lowerT": 298.15, + "upperT": 1800.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 208.63499450684, - 3.1305499076843, - 0, + 208.57200622559, + 0.036066100001335, + -4246760, 0, 0, 0, @@ -16973,7 +17140,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1142.0084228516 + 171.55200195312 ], "errors": [ 0 @@ -16984,7 +17151,7 @@ }, "sm_gibbs_energy": { "values": [ - -7325687.7 + -2784326 ], "units": [ "J/mol" @@ -16992,7 +17159,7 @@ }, "sm_enthalpy": { "values": [ - -8262370.4 + -2930599 ], "units": [ "J/mol" @@ -17000,7 +17167,7 @@ }, "sm_entropy_abs": { "values": [ - 831.53100585938 + 168.61500549316 ], "units": [ "J/(mol*K)" @@ -17008,7 +17175,7 @@ }, "sm_volume": { "values": [ - 27.44700050354 + 7.3179998397827 ], "errors": [ 0 @@ -17017,12 +17184,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2008:pap:", + "Babushkin_ea:1985:book", + "Taylor:1997:book:" + ] }, { - "name": "C4AClsH12 Kuzel's salt", - "symbol": "C4AsClH12", - "formula": "Ca4Al2Cl(SO4)0.5(OH)12(H2O)6", + "name": "C2S-beta", + "symbol": "C2S", + "formula": "(CaO)2SiO2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -17039,15 +17210,15 @@ }, "limitsTP": { "range": true, - "lowerT": 273.15, - "upperT": 323.15 + "lowerT": 298.15, + "upperT": 1200.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 556.71398925781, - 1.1411499977112, - -1018500, - 751.5, + 151.66999816894, + 0.036944698542356, + -3029220, + 0, 0, 0, 0, @@ -17093,7 +17264,7 @@ ], "sm_heat_capacity_p": { "values": [ - 929.01257324219 + 128.60800170898 ], "errors": [ 0 @@ -17104,7 +17275,7 @@ }, "sm_gibbs_energy": { "values": [ - -7533397.9 + -2193211 ], "units": [ "J/mol" @@ -17112,7 +17283,7 @@ }, "sm_enthalpy": { "values": [ - -8472009.5 + -2308480 ], "units": [ "J/mol" @@ -17120,7 +17291,7 @@ }, "sm_entropy_abs": { "values": [ - 820 + 127.61199951172 ], "units": [ "J/(mol*K)" @@ -17128,7 +17299,7 @@ }, "sm_volume": { "values": [ - 28.860000610352 + 5.1789999008179 ], "errors": [ 0 @@ -17137,12 +17308,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2008:pap:", + "Babushkin_ea:1985:book:", + "Taylor:1997:book:" + ] }, { - "name": "C4ACl2H10 Friedel's salt-ideal theoretical composition", - "symbol": "C4AClH10", - "formula": "Ca4Al2Cl2(OH)12(H2O)4", + "name": "C3A (3CaO_Al2O3)", + "symbol": "C3A", + "formula": "(CaO)3Al2O3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -17159,15 +17334,15 @@ }, "limitsTP": { "range": true, - "lowerT": 273.15, - "upperT": 323.15 + "lowerT": 298.15, + "upperT": 1800.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 498.07598876953, - 0.89503997564316, - -2037000, - 1503, + 260.57998657227, + 0.019162699580193, + -5058460, + 0, 0, 0, 0, @@ -17213,7 +17388,7 @@ ], "sm_heat_capacity_p": { "values": [ - 829.06201171875 + 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"m_heat_capacity_ft_coeffs": { "values": [ - 617.90277099609, - 0.98155301809311, - -2594080, + 374.42599487305, + 0.072801597416401, + 0, 0, 0, 0, @@ -17333,7 +17512,7 @@ ], "sm_heat_capacity_p": { "values": [ - 881.37091064453 + 396.13180541992 ], "errors": [ 0 @@ -17344,7 +17523,7 @@ }, "sm_gibbs_energy": { "values": [ - -7337459.1 + -4786496 ], "units": [ "J/mol" @@ -17352,7 +17531,7 @@ }, "sm_enthalpy": { "values": [ - -8250000 + -5080213 ], "units": [ "J/mol" @@ -17360,7 +17539,7 @@ }, "sm_entropy_abs": { "values": [ - 656.88275146484 + 326.35198974609 ], "units": [ "J/(mol*K)" @@ -17368,7 +17547,7 @@ }, "sm_volume": { "values": [ - 26.19580078125 + 13.020199775696 ], "errors": [ 0 @@ -17377,12 +17556,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2008:pap:", + "Babushkin_ea:1985:book:", + "Taylor:1997:book:" + ] }, { - "name": "Monocarbonate9", - "symbol": "monocarbonate9", - "formula": "Ca4Al2CO9(H2O)9", + "name": "Ettringite with 32 H2O", + "symbol": "ettringite", + "formula": "((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -17400,12 +17583,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 353.15 + "upperT": 333.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 192.41900634766, - 2.0419499874115, + 1939.1199951172, + 0.78899997472763, 0, 0, 0, @@ -17453,7 +17636,7 @@ ], "sm_heat_capacity_p": { "values": [ - 801.22698974609 + 2174.3603515625 ], "errors": [ 0 @@ -17464,7 +17647,7 @@ }, "sm_gibbs_energy": { "values": [ - -6840264.4 + -15205936.09 ], "units": [ "J/mol" @@ -17472,7 +17655,7 @@ }, "sm_enthalpy": { "values": [ - -7618560 + -17535007.497479 ], "units": [ "J/mol" @@ -17480,7 +17663,7 @@ }, "sm_entropy_abs": { "values": [ - 640.64599609375 + 1900 ], "units": [ "J/(mol*K)" @@ -17488,7 +17671,7 @@ }, "sm_volume": { "values": [ - 23.356000900269 + 70.703002929688 ], "errors": [ 0 @@ -17497,12 +17680,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2008:pap:", + "Ederova_ea:1979:pap:", + "Taylor:1997:book:" + ] }, { - "name": "Monosulphate10.5", - "symbol": "monosulphate10.5", - "formula": "Ca4Al2SO10(H2O)10.5", + "name": "Ettringite 1/3, for simple solid solution with tricarboaluminate", + "symbol": "ettringite03_ss", + "formula": "(SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -17520,12 +17707,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 333.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 172.21800231934, - 2.401750087738, + 646.37298583984, + 0.26300001144409, 0, 0, 0, @@ -17573,7 +17760,7 @@ ], "sm_heat_capacity_p": { "values": [ - 888.2998046875 + 724.78643798828 ], "errors": [ 0 @@ -17584,7 +17771,7 @@ }, "sm_gibbs_energy": { "values": [ - -7414900 + -5068650 ], "units": [ "J/mol" @@ -17592,7 +17779,7 @@ }, "sm_enthalpy": { "values": [ - -8311900 + -5845007.2354797 ], "units": [ "J/mol" @@ -17600,7 +17787,7 @@ }, "sm_entropy_abs": { "values": [ - 721.01000976562 + 633.3330078125 ], "units": [ "J/(mol*K)" @@ -17608,7 +17795,7 @@ }, "sm_volume": { "values": [ - 28.159999847412 + 23.567699432373 ], "errors": [ 0 @@ -17617,12 +17804,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2008:pap:", + "Ederova_ea:1979:pap:", + "Taylor:1997:book:" + ] }, { - "name": "Monosulphate12", - "symbol": "monosulphate12", - "formula": "Ca4Al2SO10(H2O)12", + "name": "Ettringite, for solid solution with tricarboaluminate", + "symbol": "ettringite_ss", + "formula": "{SO4}3:Ca6Al2(OH)12(H2O)26", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -17640,12 +17831,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 333.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 175.15100097656, - 2.5934898853302, + 1939.1199951172, + 0.78899997472763, 0, 0, 0, @@ -17693,7 +17884,7 @@ ], "sm_heat_capacity_p": { "values": [ - 948.40002441406 + 2174.3603515625 ], "errors": [ 0 @@ -17704,7 +17895,7 @@ }, "sm_gibbs_energy": { "values": [ - -7778356.5 + -15205936.09 ], "units": [ "J/mol" @@ -17712,7 +17903,7 @@ }, "sm_enthalpy": { "values": [ - -8758632.7 + -17535007.497479 ], "units": [ "J/mol" @@ -17720,7 +17911,7 @@ }, "sm_entropy_abs": { "values": [ - 791.57299804688 + 1900 ], "units": [ "J/(mol*K)" @@ -17728,7 +17919,7 @@ }, "sm_volume": { "values": [ - 31.01 + 70.703002929688 ], "errors": [ 0 @@ -17737,12 +17928,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2008:pap:", + "Ederova_ea:1979:pap:", + "Taylor:1997:book:" + ] }, { - "name": "Monosulphate14", - "symbol": "monosulphate14", - "formula": "Ca4Al2SO10(H2O)14", + "name": "1/2 Ettringite for simple solid solution with Fe-ettringite", + "symbol": "ettringite05", + "formula": "Ca3Al(SO4)1.5(OH)6(H2O)13", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -17760,12 +17955,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 333.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 615, - 1.3869999647141, + 969.55999755859, + 0.39449998736381, 0, 0, 0, @@ -17813,7 +18008,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1028.5300292969 + 1087.1801757812 ], "errors": [ 0 @@ -17824,7 +18019,7 @@ }, "sm_gibbs_energy": { "values": [ - -8252870.3 + -7602970 ], "units": [ "J/mol" @@ -17832,7 +18027,7 @@ }, "sm_enthalpy": { "values": [ - -9321762 + -8767505.7037394 ], "units": [ "J/mol" @@ -17840,7 +18035,7 @@ }, "sm_entropy_abs": { "values": [ - 960.85400390625 + 950 ], "units": [ "J/(mol*K)" @@ -17848,7 +18043,7 @@ }, "sm_volume": { "values": [ - 33.159999847412 + 35.351501464844 ], "errors": [ 0 @@ -17857,12 +18052,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2008:pap:", + "Ederova_ea:1979:pap:", + "Taylor:1997:book:" + ] }, { - "name": "Monosulphate16", - "symbol": "monosulphate16", - "formula": "Ca4Al2SO10(H2O)16", + "name": "C4AH19 (metastable)", + "symbol": "C4AH19", + "formula": "Ca4Al2(OH)14(H2O)12", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -17880,14 +18079,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 323.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 636, - 1.6059999465942, - 0, + 1162.8354492188, + 1.0473475456238, 0, + -1600, 0, 0, 0, @@ -17933,7 +18132,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1114.8299560547 + 1382.4399414062 ], "errors": [ 0 @@ -17944,7 +18143,7 @@ }, "sm_gibbs_energy": { "values": [ - -8726750 + -8749935.7 ], "units": [ "J/mol" @@ -17952,7 +18151,7 @@ }, "sm_enthalpy": { "values": [ - -9930500 + -10017870.413229 ], "units": [ "J/mol" @@ -17960,7 +18159,7 @@ }, "sm_entropy_abs": { "values": [ - 975.03497314453 + 1120 ], "units": [ "J/(mol*K)" @@ -17968,7 +18167,7 @@ }, "sm_volume": { "values": [ - 35.04999923706 + 36.869998931885 ], "errors": [ 0 @@ -17977,12 +18176,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2012:pap:", + "Baquerizo_ea:2015:pap:" + ] }, { - "name": "Monosulphate9", - "symbol": "monosulphate9", - "formula": "Ca4Al2SO10(H2O)9", + "name": "Al(OH)3 microcrystalline", + "symbol": "AlOHmic", + "formula": "Al(OH)3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -18000,12 +18202,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 425.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 168.93200683594, - 2.2111999988556, + 36.19160079956, + 0.19078999757767, 0, 0, 0, @@ -18053,7 +18255,7 @@ ], "sm_heat_capacity_p": { "values": [ - 828.20129394531 + 93.07559967041 ], "errors": [ 0 @@ -18064,7 +18266,7 @@ }, "sm_gibbs_energy": { "values": [ - -7047598 + -1148399.4 ], "units": [ "J/mol" @@ -18072,7 +18274,7 @@ }, "sm_enthalpy": { "values": [ - -7845452.7 + -1265282.2 ], "units": [ "J/mol" @@ -18080,7 +18282,7 @@ }, "sm_entropy_abs": { "values": [ - 703.67102050781 + 140 ], "units": [ "J/(mol*K)" @@ -18088,7 +18290,7 @@ }, "sm_volume": { "values": [ - 27.459999084473 + 3.1956000328064 ], "errors": [ 0 @@ -18097,12 +18299,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2012:pap:", + "Lothenbach_ea:2012:pap:" + ] }, { - "name": "C4FH13 (metastable, tentative data)", - "symbol": "C4FH13", - "formula": "Ca4Fe|3|2(OH)14(H2O)6", + "name": "C2AH7.5metastable)", + "symbol": "C2AH7.5", + "formula": "Ca2Al2(OH)10(H2O)2.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -18124,10 +18329,10 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 693.93670654297, - 1.1133711338043, - 2020870, - -1600, + 322.59149169922, + 0.72767817974091, + -326352, + 0, 0, 0, 0, @@ -18173,7 +18378,7 @@ ], "sm_heat_capacity_p": { "values": [ - 955.95971679688 + 535.87744140625 ], "errors": [ 0 @@ -18184,7 +18389,7 @@ }, "sm_gibbs_energy": { "values": [ - -6438648.3 + -4695538.5 ], "units": [ "J/mol" @@ -18192,7 +18397,7 @@ }, "sm_enthalpy": { "values": [ - -7434809.1646589 + -5277525.0480431 ], "units": [ "J/mol" @@ -18200,7 +18405,7 @@ }, "sm_entropy_abs": { "values": [ - 630 + 450 ], "units": [ "J/(mol*K)" @@ -18208,7 +18413,7 @@ }, "sm_volume": { "values": [ - 28.593999862671 + 17.971000671387 ], "errors": [ 0 @@ -18217,12 +18422,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2012:pap:", + "Lothenbach_ea:2012:pap:" + ] }, { - "name": "Fe-Monosulphate", - "symbol": "Fe-monosulphate", - "formula": "Ca4Fe|3|2SO10(H2O)12", + "name": "C3AH6", + "symbol": "C3AH6", + "formula": "Ca3Al2O6(H2O)6", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -18240,13 +18448,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 353.15 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 577.44000244141, - 1.2339999675751, - 2020870, + 290.04998779297, + 0.64425998926163, + -3248000, 0, 0, 0, @@ -18293,7 +18501,7 @@ ], "sm_heat_capacity_p": { "values": [ - 968.09069824219 + 445.59796142578 ], "errors": [ 0 @@ -18304,7 +18512,10 @@ }, "sm_gibbs_energy": { "values": [ - -6873247.9 + -5008154.9 + ], + "errors": [ + 2800 ], "units": [ "J/mol" @@ -18312,7 +18523,10 @@ }, "sm_enthalpy": { "values": [ - -7662568.9934883 + -5537245.3145132 + ], + "errors": [ + 2840.3463113469 ], "units": [ "J/mol" @@ -18320,7 +18534,10 @@ }, "sm_entropy_abs": { "values": [ - 1430 + 421.70001220703 + ], + "errors": [ + 1.6000000238419 ], "units": [ "J/(mol*K)" @@ -18328,7 +18545,7 @@ }, "sm_volume": { "values": [ - 32.113998413086 + 14.970199584961 ], "errors": [ 0 @@ -18337,12 +18554,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2012:pap:", + "Taylor:1997:book:" + ] }, { - "name": "Fe-Monocarbonate", - "symbol": "Femonocarbonate", - "formula": "Ca4O4Fe|3|2O3CO2(H2O)12", + "name": "CAH10 (CaO_Al2O3_10H2O)", + "symbol": "CAH10", + "formula": "CaOAl2O3(H2O)10", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -18360,14 +18580,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 353.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 611.75299072266, - 1.1572099924087, - -573210, + 150.57249450684, + 1.1130800247192, 0, + 3200, 0, 0, 0, @@ -18413,7 +18633,7 @@ ], "sm_heat_capacity_p": { "values": [ - 950.32684326172 + 667.76171875 ], "errors": [ 0 @@ -18424,7 +18644,7 @@ }, "sm_gibbs_energy": { "values": [ - -6674009.2 + -4622959.1 ], "units": [ "J/mol" @@ -18432,7 +18652,7 @@ }, "sm_enthalpy": { "values": [ - -7484610.1531972 + -5288118.6101725 ], "units": [ "J/mol" @@ -18440,10 +18660,7 @@ }, "sm_entropy_abs": { "values": [ - 1230 - ], - "errors": [ - 1 + 610 ], "units": [ "J/(mol*K)" @@ -18451,7 +18668,7 @@ }, "sm_volume": { "values": [ - 29.166599273682 + 19.398500442505 ], "errors": [ 0 @@ -18460,12 +18677,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2012:pap:", + "Taylor:1997:book:" + ] }, { - "name": "Ettringite30_desorp", - "symbol": "ettringite30", - "formula": "Ca6Al2(SO4)3(OH)12(H2O)24", + "name": "MgAl-OH-LDH, Mg/Al=2", + "symbol": "M4A-OH-LDH", + "formula": "Mg4Al2(OH)14(H2O)3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -18487,8 +18707,8 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 1451.5, - 2.155699968338, + 647.56298828125, + 0, 0, 0, 0, @@ -18536,7 +18756,7 @@ ], "sm_heat_capacity_p": { "values": [ - 2094.2219238281 + 647.56298828125 ], "errors": [ 0 @@ -18547,7 +18767,7 @@ }, "sm_gibbs_energy": { "values": [ - -14728137 + -6358489 ], "units": [ "J/mol" @@ -18555,7 +18775,7 @@ }, "sm_enthalpy": { "values": [ - -16950205.950133 + -7160173.7852039 ], "units": [ "J/mol" @@ -18563,7 +18783,7 @@ }, "sm_entropy_abs": { "values": [ - 1792.3900146484 + 548.88897705078 ], "units": [ "J/(mol*K)" @@ -18571,7 +18791,7 @@ }, "sm_volume": { "values": [ - 70.779998779297 + 21.909999847412 ], "errors": [ 0 @@ -18580,12 +18800,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2016:pap:" + ] }, { - "name": "Ettringite9_desorp", - "symbol": "ettringite9", - "formula": "Ca6Al2(SO4)3(OH)12(H2O)3", + "name": "MgAl-OH-LDH, Mg/Al=3", + "symbol": "M6A-OH-LDH", + "formula": "Mg6Al2(OH)18(H2O)3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -18607,8 +18829,8 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 764.27001953125, - 1.6380000114441, + 803.11602783203, + 0, 0, 0, 0, @@ -18656,7 +18878,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1252.6400146484 + 803.11602783203 ], "errors": [ 0 @@ -18667,7 +18889,7 @@ }, "sm_gibbs_energy": { "values": [ - -9540437.8 + -8022942.2 ], "units": [ "J/mol" @@ -18675,7 +18897,7 @@ }, "sm_enthalpy": { "values": [ - -10643707 + -9006702.3987675 ], "units": [ "J/mol" @@ -18683,7 +18905,7 @@ }, "sm_entropy_abs": { "values": [ - 646.63397216797 + 675.18103027344 ], "units": [ "J/(mol*K)" @@ -18691,7 +18913,7 @@ }, "sm_volume": { "values": [ - 36.099998474121 + 30.54400062561 ], "errors": [ 0 @@ -18700,12 +18922,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2016:pap:" + ] }, { - "name": "Ettringite9_desorp", - "symbol": "Ettringite9_des", - "formula": "Ca6Al2(SO4)3(OH)12(H2O)3", + "name": "MgAl-OH-LDH, Mg/Al=4", + "symbol": "M8A-OH-LDH", + "formula": "Mg8Al2(OH)22(H2O)3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -18727,8 +18951,8 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 764.27001953125, - 1.6380000114441, + 957.66998291016, + 0, 0, 0, 0, @@ -18776,7 +19000,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1252.6400146484 + 957.66998291016 ], "errors": [ 0 @@ -18787,7 +19011,7 @@ }, "sm_gibbs_energy": { "values": [ - -9540437.8 + -9687396 ], "units": [ "J/mol" @@ -18795,7 +19019,7 @@ }, "sm_enthalpy": { "values": [ - -10643707 + -10853236.707668 ], "units": [ "J/mol" @@ -18803,7 +19027,7 @@ }, "sm_entropy_abs": { "values": [ - 646.63397216797 + 801.45599365234 ], "units": [ "J/(mol*K)" @@ -18811,7 +19035,7 @@ }, "sm_volume": { "values": [ - 36.099998474121 + 39.236000061035 ], "errors": [ 0 @@ -18820,12 +19044,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Lothenbach_ea:2016:pap:" + ] }, { - "name": "Ettringite13_desorp", - "symbol": "ettringite13", - "formula": "Ca6Al2(SO4)3(OH)12(H2O)7", + "name": "Goethite", + "symbol": "Gt", + "formula": "Fe|3|O(OH)", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -18843,13 +19069,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 375.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 970.73999023438, - 1.4830000400543, - 0, + 1.2460000514984, + 0.23319999873638, + 313900, 0, 0, 0, @@ -18896,7 +19122,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1412.9000244141 + 74.305770874023 ], "errors": [ 0 @@ -18907,7 +19133,7 @@ }, "sm_gibbs_energy": { "values": [ - -10540595 + -497259 ], "units": [ "J/mol" @@ -18915,7 +19141,7 @@ }, "sm_enthalpy": { "values": [ - -11530290 + -568234 ], "units": [ "J/mol" @@ -18923,7 +19149,7 @@ }, "sm_entropy_abs": { "values": [ - 1960.5600585938 + 59.70000076294 ], "units": [ "J/(mol*K)" @@ -18931,7 +19157,7 @@ }, "sm_volume": { "values": [ - 41.060001373291 + 2.0820000171661 ], "errors": [ 0 @@ -18940,12 +19166,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Majzlan_ea:2003:pap:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Ettringite13_desorp_empirical", - "symbol": "Ettringite13_des", - "formula": "Ca6Al2(SO4)3(OH)12(H2O)7", + "name": "tricarboaluminate (Sr,Cpr=0 of: ettringite+3*CaCO3-3*CaSO4=tricarboalu)", + "symbol": "tricarboalu", + "formula": "{CO3}3:Ca6Al2(OH)12(H2O)26", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -18963,13 +19192,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 333.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 970.73999023438, - 1.4830000400543, - 0, + 2042.0455322266, + 0.55849999189377, + -7782240, 0, 0, 0, @@ -19016,7 +19245,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1412.9000244141 + 2121.0166015625 ], "errors": [ 0 @@ -19027,7 +19256,7 @@ }, "sm_gibbs_energy": { "values": [ - -10540595 + -14565637.95 ], "units": [ "J/mol" @@ -19035,7 +19264,7 @@ }, "sm_enthalpy": { "values": [ - -11530290 + -16792181.236605 ], "units": [ "J/mol" @@ -19043,7 +19272,7 @@ }, "sm_entropy_abs": { "values": [ - 1960.5600585938 + 1858 ], "units": [ "J/(mol*K)" @@ -19051,7 +19280,7 @@ }, "sm_volume": { "values": [ - 41.060001373291 + 65.040000915527 ], "errors": [ 0 @@ -19060,12 +19289,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Matschei_ea:2007:pap:", + "Matschei_ea:2007:pap:", + "Taylor:1997:book: " + ] }, { - "name": "Fe-Ettringite", - "symbol": "Fe-ettringite", - "formula": "Ca6Fe|3|2(SO4)3(OH)12(H2O)26", + "name": "1/3 tricarboaluminate for solid solution with ettringite", + "symbol": "tricarboalu03", + "formula": "(CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -19087,9 +19320,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 1922.3800048828, - 0.85500001907349, - 2020870, + 680.68298339844, + 0.18616700172424, + -2594080, 0, 0, 0, @@ -19136,7 +19369,7 @@ ], "sm_heat_capacity_p": { "values": [ - 2200.0319824219 + 707.00677490234 ], "errors": [ 0 @@ -19147,7 +19380,7 @@ }, "sm_gibbs_energy": { "values": [ - -14282356.4 + -4855210 ], "units": [ "J/mol" @@ -19155,7 +19388,7 @@ }, "sm_enthalpy": { "values": [ - -16599891.79524 + -5597391.1926152 ], "units": [ "J/mol" @@ -19163,7 +19396,7 @@ }, "sm_entropy_abs": { "values": [ - 1936.6519775391 + 619.3330078125 ], "units": [ "J/(mol*K)" @@ -19171,7 +19404,7 @@ }, "sm_volume": { "values": [ - 71.755996704102 + 21.680000305176 ], "errors": [ 0 @@ -19180,12 +19413,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Matschei_ea:2007:pap:", + "struct analog", + "Taylor:1997:book: " + ] }, { - "name": "Aragonite", - "symbol": "Arg", - "formula": "CaCO3", + "name": "Hemicarbonate", + "symbol": "hemicarbonate", + "formula": "(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -19203,14 +19440,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 600.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 84.223915100098, - 0.042844157665968, - -1397456, - 0, + 664.28759765625, + 1.0144499540329, + -1300000, + -800, 0, 0, 0, @@ -19256,7 +19493,7 @@ ], "sm_heat_capacity_p": { "values": [ - 81.277320861816 + 905.79052734375 ], "errors": [ 0 @@ -19267,7 +19504,7 @@ }, "sm_gibbs_energy": { "values": [ - -1128355 + -7335972.8 ], "units": [ "J/mol" @@ -19275,7 +19512,7 @@ }, "sm_enthalpy": { "values": [ - -1207320 + -8270000 ], "units": [ "J/mol" @@ -19283,7 +19520,7 @@ }, "sm_entropy_abs": { "values": [ - 90.207038879395 + 712.62731933594 ], "units": [ "J/(mol*K)" @@ -19291,7 +19528,7 @@ }, "sm_volume": { "values": [ - 3.4150002002716 + 28.451499938965 ], "errors": [ 0 @@ -19300,12 +19537,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Matschei_ea:2007:pap:", + "structural analogy", + "Taylor:1997:book: " + ] }, { - "name": "Calcite", - "symbol": "Cal", - "formula": "CaCO3", + "name": "C2ASH8", + "symbol": "straetlingite", + "formula": "Ca2Al2SiO7(H2O)8", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -19323,14 +19564,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1200.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 104.5163192749, - 0.02192415855825, - -2594080, - 0, + 438.47235107422, + 0.74877381324768, + -1129680, + -800, 0, 0, 0, @@ -19376,7 +19617,7 @@ ], "sm_heat_capacity_p": { "values": [ - 81.87109375 + 602.67993164062 ], "errors": [ 0 @@ -19387,7 +19628,7 @@ }, "sm_gibbs_energy": { "values": [ - -1129176 + -5705147.8 ], "units": [ "J/mol" @@ -19395,7 +19636,7 @@ }, "sm_enthalpy": { "values": [ - -1207405 + -6360000 ], "units": [ "J/mol" @@ -19403,7 +19644,7 @@ }, "sm_entropy_abs": { "values": [ - 92.675598144531 + 546.17993164062 ], "units": [ "J/(mol*K)" @@ -19411,7 +19652,7 @@ }, "sm_volume": { "values": [ - 3.6933999061584 + 21.611000061035 ], "errors": [ 0 @@ -19420,12 +19661,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Matschei_ea:2007:pap:", + "Taylor:1997:book:" + ] }, { - "name": "Dolomite(dis) disordered", - "symbol": "Dis-Dol", - "formula": "CaMg(CO3)2", + "name": "Thaumasite", + "symbol": "thaumasite", + "formula": "(CaSiO3)(CaSO4)(CaCO3)(H2O)15", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -19443,13 +19687,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1000.15 + "upperT": 343.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 187.07081604004, - 0.074387334287167, - -4580643, + 1030.5400390625, + 0.26300001144409, + -3395000, 0, 0, 0, @@ -19496,7 +19740,7 @@ ], "sm_heat_capacity_p": { "values": [ - 157.71978759766 + 1070.76171875 ], "errors": [ 0 @@ -19507,7 +19751,7 @@ }, "sm_gibbs_energy": { "values": [ - -2157149 + -7564515.1 ], "units": [ "J/mol" @@ -19515,7 +19759,7 @@ }, "sm_enthalpy": { "values": [ - -2316512 + -8700000 ], "units": [ "J/mol" @@ -19523,7 +19767,7 @@ }, "sm_entropy_abs": { "values": [ - 166.6905670166 + 897.10791015625 ], "units": [ "J/(mol*K)" @@ -19531,7 +19775,7 @@ }, "sm_volume": { "values": [ - 6.4390001296997 + 33 ], "errors": [ 0 @@ -19540,12 +19784,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Matschei_ea:2015:pap:" + ] }, { - "name": "Dolomite(ord) ordered", - "symbol": "Ord-Dol", - "formula": "CaMg(CO3)2", + "name": "1/2 Fe-Ettringite (for simple solid solution with Al-ettringite)", + "symbol": "Fe-ettringite05", + "formula": "Ca3Fe|3|(SO4)1.5(OH)6(H2O)13", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -19563,13 +19809,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1000.15 + "upperT": 333.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 187.07081604004, - 0.074387334287167, - -4580643, + 961.19000244141, + 0.42750000953674, + 1010440, 0, 0, 0, @@ -19616,7 +19862,7 @@ ], "sm_heat_capacity_p": { "values": [ - 157.71978759766 + 1100.0159912109 ], "errors": [ 0 @@ -19627,7 +19873,7 @@ }, "sm_gibbs_energy": { "values": [ - -2160289 + -7141180 ], "units": [ "J/mol" @@ -19635,7 +19881,7 @@ }, "sm_enthalpy": { "values": [ - -2323082 + -8299947.9887821 ], "units": [ "J/mol" @@ -19643,7 +19889,7 @@ }, "sm_entropy_abs": { "values": [ - 155.18455505371 + 968.32501220703 ], "units": [ "J/(mol*K)" @@ -19651,7 +19897,7 @@ }, "sm_volume": { "values": [ - 6.4339995384216 + 35.877998352051 ], "errors": [ 0 @@ -19660,12 +19906,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Moeschner_ea:2008:pap:" + ] }, { - "name": "LIME", - "symbol": "Lim", - "formula": "CaO", + "name": "Fe-Ettringite", + "symbol": "Fe-ettringite", + "formula": "Ca6Fe|3|2(SO4)3(OH)12(H2O)26", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -19683,13 +19931,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 2000.15 + "upperT": 333.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 48.827281951904, - 0.0045187203213573, - -652704, + 1922.3800048828, + 0.85500001907349, + 2020870, 0, 0, 0, @@ -19736,7 +19984,7 @@ ], "sm_heat_capacity_p": { "values": [ - 42.831993103027 + 2200.0319824219 ], "errors": [ 0 @@ -19747,7 +19995,7 @@ }, "sm_gibbs_energy": { "values": [ - -604027 + -14282356.4 ], "units": [ "J/mol" @@ -19755,7 +20003,7 @@ }, "sm_enthalpy": { "values": [ - -635089 + -16599891.79524 ], "units": [ "J/mol" @@ -19763,7 +20011,7 @@ }, "sm_entropy_abs": { "values": [ - 39.748001098633 + 1936.6519775391 ], "units": [ "J/(mol*K)" @@ -19771,7 +20019,7 @@ }, "sm_volume": { "values": [ - 1.6763999462128 + 71.755996704102 ], "errors": [ 0 @@ -19780,12 +20028,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Moeschner_ea:2008:pap:" + ] }, { - "name": "CA2(CaO 2Al2O3)", - "symbol": "CA2", - "formula": "CaO(Al2O3)2", + "name": "CASH-5CA MCL=5 a=1 v=0.5 i1=1 i2=0 u1=1 u2=0 M=2", + "symbol": "5CA", + "formula": "(CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -19802,14 +20052,14 @@ }, "limitsTP": { "range": true, - "lowerT": 298.15, - "upperT": 1800.15 + "lowerT": 273.15, + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 276.52053833008, - 0.022928319871426, - -7447520, + 177.1190032959, + 0, + 0, 0, 0, 0, @@ -19850,13 +20100,13 @@ }, { "method": { - "40": "mv_pvnrt" + "34": "mv_constant" } } ], "sm_heat_capacity_p": { "values": [ - 199.57629394531 + 177.1190032959 ], "errors": [ 0 @@ -19867,7 +20117,7 @@ }, "sm_gibbs_energy": { "values": [ - -3795306 + -2292821 ], "units": [ "J/mol" @@ -19875,7 +20125,7 @@ }, "sm_enthalpy": { "values": [ - -4004339.04 + -2491270.9529658 ], "units": [ "J/mol" @@ -19883,7 +20133,7 @@ }, "sm_entropy_abs": { "values": [ - 177.82000732422 + 163.10899353027 ], "units": [ "J/(mol*K)" @@ -19891,7 +20141,7 @@ }, "sm_volume": { "values": [ - 8.9040002822876 + 5.7300000190735 ], "errors": [ 0 @@ -19900,12 +20150,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Myers_ea:2014:pap:" + ] }, { - "name": "CA (CaO Al2O3)", - "symbol": "CA", - "formula": "CaOAl2O3", + "name": "CASH-5CNA MCL=5 a=1 v=0.5 i1=0 i2=1 u1=0.5 u2=0.5 M=2", + "symbol": "5CNA", + "formula": "(CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -19922,14 +20174,14 @@ }, "limitsTP": { "range": true, - "lowerT": 298.15, - "upperT": 1800.15 + "lowerT": 273.15, + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 150.66583251953, - 0.041756317019463, - -3330464, + 176.2380065918, + 0, + 0, 0, 0, 0, @@ -19970,13 +20222,13 @@ }, { "method": { - "40": "mv_pvnrt" + "34": "mv_constant" } } ], "sm_heat_capacity_p": { "values": [ - 125.64966583252 + 176.2380065918 ], "errors": [ 0 @@ -19987,7 +20239,7 @@ }, "sm_gibbs_energy": { "values": [ - -2207897 + -2381807 ], "units": [ "J/mol" @@ -19995,7 +20247,7 @@ }, "sm_enthalpy": { "values": [ - -2327057 + -2568647.9889164 ], "units": [ "J/mol" @@ -20003,7 +20255,7 @@ }, "sm_entropy_abs": { "values": [ - 114.22319793701 + 195.02699279785 ], "units": [ "J/(mol*K)" @@ -20011,7 +20263,7 @@ }, "sm_volume": { "values": [ - 5.3660001754761 + 6.4510002136231 ], "errors": [ 0 @@ -20020,12 +20272,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Myers_ea:2014:pap:" + ] }, { - "name": "CAH10 (CaO_Al2O3_10H2O)", - "symbol": "CAH10", - "formula": "CaOAl2O3(H2O)10", + "name": "CASH-INFCA MCL=inf a=0.625 v=0 i1=1 i2=0 u1=2 u2=0 M=2", + "symbol": "INFCA", + "formula": "(CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -20047,10 +20301,10 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 150.57249450684, - 1.1130800247192, + 180.87899780273, + 0, + 0, 0, - 3200, 0, 0, 0, @@ -20096,7 +20350,7 @@ ], "sm_heat_capacity_p": { "values": [ - 667.76171875 + 180.87899780273 ], "errors": [ 0 @@ -20107,7 +20361,7 @@ }, "sm_gibbs_energy": { "values": [ - -4622959.1 + -2342902 ], "units": [ "J/mol" @@ -20115,7 +20369,7 @@ }, "sm_enthalpy": { "values": [ - -5288118.6101725 + -2551261.4031226 ], "units": [ "J/mol" @@ -20123,7 +20377,7 @@ }, "sm_entropy_abs": { "values": [ - 610 + 154.49800109863 ], "units": [ "J/(mol*K)" @@ -20131,7 +20385,7 @@ }, "sm_volume": { "values": [ - 19.398500442505 + 5.9310002326965 ], "errors": [ 0 @@ -20140,12 +20394,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Myers_ea:2014:pap:" + ] }, { - "name": "Anhydrite", - "symbol": "Anh", - "formula": "CaSO4", + "name": "CASH-INFCNA MCL=inf a=0.625 v=0 i1=0 i2=1 u1=1.25 u2=0.75 M=2", + "symbol": "INFCNA", + "formula": "(CaO)1(SiO2)1.1875(Al2O3)0.15625(Na2O)0.34375(H2O)1.3125", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -20163,12 +20419,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1453.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 70.20751953125, - 0.09874240309, + 179.672, + 0, 0, 0, 0, @@ -20216,7 +20472,7 @@ ], "sm_heat_capacity_p": { "values": [ - 99.647567749023 + 179.672 ], "errors": [ 0 @@ -20227,7 +20483,7 @@ }, "sm_gibbs_energy": { "values": [ - -1322122 + -2474284 ], "units": [ "J/mol" @@ -20235,7 +20491,7 @@ }, "sm_enthalpy": { "values": [ - -1434601 + -2666687.2 ], "units": [ "J/mol" @@ -20243,7 +20499,7 @@ }, "sm_entropy_abs": { "values": [ - 106.69200134277 + 198.388 ], "units": [ "J/(mol*K)" @@ -20251,7 +20507,7 @@ }, "sm_volume": { "values": [ - 4.5939998626709 + 6.93 ], "errors": [ 0 @@ -20260,12 +20516,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Myers_ea:2014:pap:" + ] }, { - "name": "beta-hemihydrate", - "symbol": "hemihydrate", - "formula": "CaSO4(H2O)0.5", + "name": "CASH-INFCN MCL=inf a=0 v=0 i1=1 i2=0 u1=0.75 u2=1.25 M=2", + "symbol": "INFCN", + "formula": "(CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -20283,11 +20541,11 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 423.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 124.09999847412, + 183.74800109863, 0, 0, 0, @@ -20336,7 +20594,7 @@ ], "sm_heat_capacity_p": { "values": [ - 124.09999847412 + 183.74800109863 ], "errors": [ 0 @@ -20347,7 +20605,7 @@ }, "sm_gibbs_energy": { "values": [ - -1436340.5 + -2452457 ], "units": [ "J/mol" @@ -20355,7 +20613,7 @@ }, "sm_enthalpy": { "values": [ - -1575274.9697464 + -2641960.3918783 ], "units": [ "J/mol" @@ -20363,7 +20621,7 @@ }, "sm_entropy_abs": { "values": [ - 134.30000305176 + 185.58200073242 ], "units": [ "J/(mol*K)" @@ -20371,7 +20629,7 @@ }, "sm_volume": { "values": [ - 6.1729998588562 + 7.106999874115 ], "errors": [ 0 @@ -20380,12 +20638,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Myers_ea:2014:pap:" + ] }, { - "name": "Gypsum", - "symbol": "Gp", - "formula": "CaSO4(H2O)2", + "name": "Troilite", + "symbol": "Tro", + "formula": "Fe|2|S|-2|", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -20403,12 +20663,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 473.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 91.378997802734, - 0.31799998879433, + 50.490001678467, + 0, 0, 0, 0, @@ -20456,7 +20716,7 @@ ], "sm_heat_capacity_p": { "values": [ - 186.19068908691 + 50.490001678467 ], "errors": [ 0 @@ -20467,7 +20727,7 @@ }, "sm_gibbs_energy": { "values": [ - -1797763 + -109845 ], "units": [ "J/mol" @@ -20475,7 +20735,7 @@ }, "sm_enthalpy": { "values": [ - -2023361 + -109557 ], "units": [ "J/mol" @@ -20483,7 +20743,7 @@ }, "sm_entropy_abs": { "values": [ - 193.80000305176 + 60.29999923706 ], "units": [ "J/(mol*K)" @@ -20491,7 +20751,7 @@ }, "sm_volume": { "values": [ - 7.4689998626709 + 1.8200000524521 ], "errors": [ 0 @@ -20500,7 +20760,10 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Robie_Hem:1995:pap:", + "AUG20_GEMS:2001:dat: " + ] }, { "name": "Fe(cr) crystalline", @@ -20629,12 +20892,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Robie_Hem:1995:pap: ", + "Wagman_ea:1982:pap: ", + "Kubaschewski_ea:1993:book: " + ] }, { - "name": "Troilite", - "symbol": "Tro", - "formula": "Fe|2|S|-2|", + "name": "Arcanite ", + "symbol": "K2SO4", + "formula": "K2SO4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -20652,13 +20919,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 856.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 50.490001678467, - 0, - 0, + 120.37000274658, + 0.099579997360706, + -1782000, 0, 0, 0, @@ -20705,7 +20972,7 @@ ], "sm_heat_capacity_p": { "values": [ - 50.490001678467 + 130.01300048828 ], "errors": [ 0 @@ -20716,7 +20983,7 @@ }, "sm_gibbs_energy": { "values": [ - -109845 + -1319600 ], "units": [ "J/mol" @@ -20724,7 +20991,7 @@ }, "sm_enthalpy": { "values": [ - -109557 + -1437700 ], "units": [ "J/mol" @@ -20732,7 +20999,7 @@ }, "sm_entropy_abs": { "values": [ - 60.29999923706 + 175.60000610352 ], "units": [ "J/(mol*K)" @@ -20740,193 +21007,48 @@ }, "sm_volume": { "values": [ - 1.8200000524521 + 6.5500001907349 ], "errors": [ 0 ], "units": [ - "J/bar" - ] - }, - "_label": "substance" - }, - { - "name": "Hematite", - "symbol": "Hem", - "formula": "Fe|3|2O3", - "formula_charge": 0, - "aggregate_state": { - "3": "AS_CRYSTAL" - }, - "class_": { - "0": "SC_COMPONENT" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 949.99997558594 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 98.282157897949, - 0.077822402119636, - -1485320, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - }, - "m_phase_trans_props": { - "values": [ - 949.99997558594, - 0.7046737074852, - 669.44000244141, - 99999.8984375, - 999999 - ], - "units": [ - "K", - "J/(mol*K)", - "J/mol", - "J/bar", - "K/bar" - ], - "names": [ - "Temperature", - "dS", - "dH", - "dV", - "dT/dP" - ] - } - }, - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 949.99997558594, - "upperT": 1049.9999755859 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 150.62399291992, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - }, - "m_phase_trans_props": { - "values": [ - 1049.9999755859, - 0, - 0, - 99999.8984375, - 999999 - ], - "units": [ - "K", - "J/(mol*K)", - "J/mol", - "J/bar", - "K/bar" - ], - "names": [ - "Temperature", - "dS", - "dH", - "dV", - "dT/dP" - ] - } - }, + "J/bar" + ] + }, + "datasources": [ + "Robie_Hem:1995:pap: " + ] + }, + { + "name": "Portlandite", + "symbol": "Portlandite", + "formula": "Ca(OH)2", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ { "method": { "0": "cp_ft_equation" }, "limitsTP": { "range": true, - "lowerT": 1049.9999755859, - "upperT": 1799.9999755859 + "lowerT": 273.15, + "upperT": 700.00000610352 }, "m_heat_capacity_ft_coeffs": { "values": [ - 132.67463684082, - 0.0073638400062919, + 186.69999694824, + -0.02191000059247, 0, + -1600, 0, 0, 0, @@ -20972,7 +21094,7 @@ ], "sm_heat_capacity_p": { "values": [ - 104.77590942383 + 87.505340576172 ], "errors": [ 0 @@ -20983,7 +21105,7 @@ }, "sm_gibbs_energy": { "values": [ - -739527 + -897013 ], "units": [ "J/mol" @@ -20991,7 +21113,7 @@ }, "sm_enthalpy": { "values": [ - -821421 + -984675 ], "units": [ "J/mol" @@ -20999,7 +21121,7 @@ }, "sm_entropy_abs": { "values": [ - 87.61296081543 + 83.39998626709 ], "units": [ "J/(mol*K)" @@ -21007,7 +21129,7 @@ }, "sm_volume": { "values": [ - 3.0274000167847 + 3.305999994278 ], "errors": [ 0 @@ -21016,12 +21138,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Robie_Hem:1995:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Goethite", - "symbol": "Gt", - "formula": "Fe|3|O(OH)", + "name": "Melanterite", + "symbol": "Melanterite", + "formula": "FeSO4(H2O)7", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -21034,54 +21159,7 @@ "TPMethods": [ { "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 375.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 1.2460000514984, - 0.23319999873638, - 313900, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] + "43": "standard_entropy_cp_integration" } }, { @@ -21092,7 +21170,7 @@ ], "sm_heat_capacity_p": { "values": [ - 74.305770874023 + 0 ], "errors": [ 0 @@ -21103,7 +21181,7 @@ }, "sm_gibbs_energy": { "values": [ - -497259 + -2508855 ], "units": [ "J/mol" @@ -21111,7 +21189,7 @@ }, "sm_enthalpy": { "values": [ - -568234 + -3013691 ], "units": [ "J/mol" @@ -21119,7 +21197,7 @@ }, "sm_entropy_abs": { "values": [ - 59.70000076294 + 409.20001220703 ], "units": [ "J/(mol*K)" @@ -21127,7 +21205,7 @@ }, "sm_volume": { "values": [ - 2.0820000171661 + 14.64999961853 ], "errors": [ 0 @@ -21136,12 +21214,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Robie_Hem:1995:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Fe|3|OOH microcrystalline", - "symbol": "FeOOHmic", - "formula": "Fe|3|OOH ", + "name": "Gypsum", + "symbol": "Gp", + "formula": "CaSO4(H2O)2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -21159,13 +21240,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 425.15 + "upperT": 473.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 100.67099761963, - -0.0083486000075936, - -2119900, + 91.378997802734, + 0.31799998879433, + 0, 0, 0, 0, @@ -21212,7 +21293,7 @@ ], "sm_heat_capacity_p": { "values": [ - 74.334205627441 + 186.19068908691 ], "errors": [ 0 @@ -21223,7 +21304,7 @@ }, "sm_gibbs_energy": { "values": [ - -480136.04 + -1797763 ], "units": [ "J/mol" @@ -21231,7 +21312,7 @@ }, "sm_enthalpy": { "values": [ - -509282.58695845 + -2023361 ], "units": [ "J/mol" @@ -21239,7 +21320,7 @@ }, "sm_entropy_abs": { "values": [ - 200 + 193.80000305176 ], "units": [ "J/(mol*K)" @@ -21247,7 +21328,7 @@ }, "sm_volume": { "values": [ - 3.4305500984192 + 7.4689998626709 ], "errors": [ 0 @@ -21256,12 +21337,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Robie_Hem:1995:pap: ", + "Kelley:1960:pap:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Siderite", - "symbol": "Sd", - "formula": "FeCO3", + "name": "Thenardite ", + "symbol": "Na2SO4", + "formula": "Na2SO4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -21278,13 +21363,13 @@ }, "limitsTP": { "range": true, - "lowerT": 273.15, - "upperT": 885.15 + "lowerT": 298.15, + "upperT": 518.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 48.65991973877, - 0.11213119328022, + 58.32500076294, + 0.022593600675464, 0, 0, 0, @@ -21332,7 +21417,7 @@ ], "sm_heat_capacity_p": { "values": [ - 82.091835021973 + 65.061302185059 ], "errors": [ 0 @@ -21343,7 +21428,7 @@ }, "sm_gibbs_energy": { "values": [ - -681647 + -1269800 ], "units": [ "J/mol" @@ -21351,7 +21436,7 @@ }, "sm_enthalpy": { "values": [ - -751930 + -1387800 ], "units": [ "J/mol" @@ -21359,7 +21444,7 @@ }, "sm_entropy_abs": { "values": [ - 105.01840209961 + 149.60000610352 ], "units": [ "J/(mol*K)" @@ -21367,7 +21452,7 @@ }, "sm_volume": { "values": [ - 2.9377999305725 + 5.3330001831055 ], "errors": [ 0 @@ -21376,12 +21461,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Robie_Hem:1995:pap: ", + "Babushkin_ea:1985:book: " + ] }, { - "name": "Magnetite", - "symbol": "Mag", - "formula": "FeFe|3|2O4", + "name": "CO3-Hydrotalcite, Mg/Al=3", + "symbol": "Mg3AlC0.5OH", + "formula": "Mg3Al(OH)8(CO3)0.5(H2O)2.5", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -21399,12 +21487,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 899.99997558594 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 91.5458984375, - 0.20166899263859, + 512.59997558594, + 0, + 0, 0, 0, 0, @@ -21441,43 +21530,91 @@ "a9", "a10" ] - }, - "m_phase_trans_props": { - "values": [ - 899.99997558594, - 999999, - 999999, - 99999.8984375, - 999999 - ], - "units": [ - "K", - "J/(mol*K)", - "J/mol", - "J/bar", - "K/bar" - ], - "names": [ - "Temperature", - "dS", - "dH", - "dV", - "dT/dP" - ] } }, + { + "method": { + "34": "mv_constant" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 512.59997558594 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -4339850 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -4875890 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 411.45999145508 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 11.496000289917 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "Rozov_ea:2011:pap:" + ] + }, + { + "name": "CO3-Pyroaurite, Mg/Fe=3", + "symbol": "Mg3FeC0.5OH", + "formula": "Mg3Fe|3|(OH)8(CO3)0.5(H2O)2.5", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ { "method": { "0": "cp_ft_equation" }, "limitsTP": { - "range": true, - "lowerT": 899.99997558594, - "upperT": 1799.9999755859 + "range": true, + "lowerT": 273.15, + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 200.83200073242, + 521.27001953125, + 0, 0, 0, 0, @@ -21525,7 +21662,7 @@ ], "sm_heat_capacity_p": { "values": [ - 151.67350769043 + 521.27001953125 ], "errors": [ 0 @@ -21536,7 +21673,7 @@ }, "sm_gibbs_energy": { "values": [ - -1017412 + -3882600 ], "units": [ "J/mol" @@ -21544,7 +21681,7 @@ }, "sm_enthalpy": { "values": [ - -1120696 + -4415090 ], "units": [ "J/mol" @@ -21552,7 +21689,7 @@ }, "sm_entropy_abs": { "values": [ - 145.72900390625 + 422.51000976562 ], "units": [ "J/(mol*K)" @@ -21560,7 +21697,7 @@ }, "sm_volume": { "values": [ - 4.4524002075195 + 11.904000282288 ], "errors": [ 0 @@ -21569,12 +21706,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Rozov_ea:2011:pap:" + ] }, { - "name": "Pyrite", - "symbol": "Py", - "formula": "FeS|0|S|-2|", + "name": "CO3-Hydrotalcite, Mg/Al=2", + "symbol": "Mg2AlC0.5OH", + "formula": "Mg2Al(OH)6(CO3)0.5(H2O)2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -21592,13 +21731,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1000.15 + "upperT": 373.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 74.809913635254, - 0.0055228802375495, - -1276120, + 397.64001464844, + 0, + 0, 0, 0, 0, @@ -21645,7 +21784,7 @@ ], "sm_heat_capacity_p": { "values": [ - 62.100940704346 + 397.64001464844 ], "errors": [ 0 @@ -21656,7 +21795,7 @@ }, "sm_gibbs_energy": { "values": [ - -173165 + -3388830 ], "units": [ "J/mol" @@ -21664,7 +21803,7 @@ }, "sm_enthalpy": { "values": [ - -184632 + -3809480 ], "units": [ "J/mol" @@ -21672,7 +21811,7 @@ }, "sm_entropy_abs": { "values": [ - 52.927597045898 + 313.35998535156 ], "units": [ "J/(mol*K)" @@ -21680,7 +21819,7 @@ }, "sm_volume": { "values": [ - 2.3940000534058 + 11.0640001297 ], "errors": [ 0 @@ -21689,12 +21828,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Rozov:2010:book:" + ] }, { - "name": "Melanterite", - "symbol": "Melanterite", - "formula": "FeSO4(H2O)7", + "name": "CO3-Pyroaurite, Mg/Fe=2", + "symbol": "Mg2FeC0.5OH", + "formula": "Mg2Fe|3|(OH)6(CO3)0.5(H2O)2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -21707,7 +21848,54 @@ "TPMethods": [ { "method": { - "43": "standard_entropy_cp_integration" + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 373.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 406.30999755859, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] } }, { @@ -21718,7 +21906,7 @@ ], "sm_heat_capacity_p": { "values": [ - 0 + 406.30999755859 ], "errors": [ 0 @@ -21729,7 +21917,7 @@ }, "sm_gibbs_energy": { "values": [ - -2508855 + -2930100 ], "units": [ "J/mol" @@ -21737,7 +21925,7 @@ }, "sm_enthalpy": { "values": [ - -3013691 + -3347190 ], "units": [ "J/mol" @@ -21745,7 +21933,7 @@ }, "sm_entropy_abs": { "values": [ - 409.20001220703 + 324.41000366211 ], "units": [ "J/(mol*K)" @@ -21753,7 +21941,7 @@ }, "sm_volume": { "values": [ - 14.64999961853 + 11.824000358582 ], "errors": [ 0 @@ -21762,12 +21950,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Rozov:2010:book:" + ] }, { - "name": "syngenite (Cpr,Sr=0 of arcanite+anhydr+1/2(gypsum-anhydr)=syngenite)", - "symbol": "syngenite", - "formula": "K2Ca(SO4)2H2O", + "name": "Graphite", + "symbol": "Gr", + "formula": "C|0|", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -21785,13 +21975,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 2500.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 201.16325378418, - 0.30795121192932, - -1782000, + 16.861520767212, + 0.0047697597183287, + -853536, 0, 0, 0, @@ -21838,7 +22028,7 @@ ], "sm_heat_capacity_p": { "values": [ - 272.93243408203 + 8.6818342208862 ], "errors": [ 0 @@ -21849,7 +22039,7 @@ }, "sm_gibbs_energy": { "values": [ - -2884913 + 0 ], "units": [ "J/mol" @@ -21857,7 +22047,7 @@ }, "sm_enthalpy": { "values": [ - -3172034 + 0 ], "units": [ "J/mol" @@ -21865,7 +22055,7 @@ }, "sm_entropy_abs": { "values": [ - 325.85000610352 + 5.7404479980469 ], "units": [ "J/(mol*K)" @@ -21873,7 +22063,7 @@ }, "sm_volume": { "values": [ - 12.753999710083 + 0.52979999780655 ], "errors": [ 0 @@ -21882,12 +22072,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:" + ] }, { - "name": "POTASSIUM-OXIDE", - "symbol": "K2O", - "formula": "K2O", + "name": "S(rhomb) orthorhombic", + "symbol": "Sulfur", + "formula": "S|0|", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -21904,14 +22096,161 @@ }, "limitsTP": { "range": true, - "lowerT": 273.15, - "upperT": 1100.15 + "lowerT": 273.15, + "upperT": 368.60000457764 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 14.978719711304, + 0.026108158752322, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + }, + "m_phase_trans_props": { + "values": [ + 368.60000457764, + 0.96483993530273, + 355.64001464844, + 99999.8984375, + 999999 + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ] + } + }, + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 368.60000457764, + "upperT": 391.99999847412 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 25.940799713135, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + }, + "m_phase_trans_props": { + "values": [ + 391.99999847412, + 3.5756123065948, + 1401.6400146484, + 99999.8984375, + 999999 + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ] + } + }, + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 391.99999847412, + "upperT": 717.79999389648 }, "m_heat_capacity_ft_coeffs": { "values": [ - 77.445838928223, - 0.03619159758091, - -368192, + 36.526317596435, + 0, 0, 0, 0, @@ -21958,7 +22297,7 @@ ], "sm_heat_capacity_p": { "values": [ - 84.094413757324 + 22.762866973877 ], "errors": [ 0 @@ -21969,7 +22308,7 @@ }, "sm_gibbs_energy": { "values": [ - -322402 + 0 ], "units": [ "J/mol" @@ -21977,7 +22316,7 @@ }, "sm_enthalpy": { "values": [ - -363171 + 0 ], "units": [ "J/mol" @@ -21985,7 +22324,7 @@ }, "sm_entropy_abs": { "values": [ - 94.139999389648 + 31.798398971558 ], "units": [ "J/(mol*K)" @@ -21993,7 +22332,7 @@ }, "sm_volume": { "values": [ - 4.0380001068115 + 1.5609999895096 ], "errors": [ 0 @@ -22002,12 +22341,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:" + ] }, { - "name": "Arcanite ", - "symbol": "K2SO4", - "formula": "K2SO4", + "name": "Gibbsite", + "symbol": "Gbs", + "formula": "Al(OH)3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -22025,13 +22366,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 856.15 + "upperT": 425.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 120.37000274658, - 0.099579997360706, - -1782000, + 36.191596984863, + 0.19079039990902, + 0, 0, 0, 0, @@ -22078,7 +22419,7 @@ ], "sm_heat_capacity_p": { "values": [ - 130.01300048828 + 93.075752258301 ], "errors": [ 0 @@ -22089,7 +22430,7 @@ }, "sm_gibbs_energy": { "values": [ - -1319600 + -1150986 ], "units": [ "J/mol" @@ -22097,7 +22438,7 @@ }, "sm_enthalpy": { "values": [ - -1437700 + -1288721 ], "units": [ "J/mol" @@ -22105,7 +22446,7 @@ }, "sm_entropy_abs": { "values": [ - 175.60000610352 + 70.082000732422 ], "units": [ "J/(mol*K)" @@ -22113,7 +22454,7 @@ }, "sm_volume": { "values": [ - 6.5500001907349 + 3.1956000328064 ], "errors": [ 0 @@ -22122,12 +22463,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Brucite", - "symbol": "Brc", - "formula": "Mg(OH)2", + "name": "Kaolinite", + "symbol": "Kln", + "formula": "Al2Si2O5(OH)4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -22145,13 +22489,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 900.15 + "upperT": 1000.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 101.03104400635, - 0.016787882894278, - -2556424, + 304.46966552734, + 0.12217280268669, + -9003968, 0, 0, 0, @@ -22198,7 +22542,7 @@ ], "sm_heat_capacity_p": { "values": [ - 77.278045654297 + 239.60601806641 ], "errors": [ 0 @@ -22209,7 +22553,7 @@ }, "sm_gibbs_energy": { "values": [ - -832227 + -3777714 ], "units": [ "J/mol" @@ -22217,7 +22561,7 @@ }, "sm_enthalpy": { "values": [ - -923272 + -4098438 ], "units": [ "J/mol" @@ -22225,7 +22569,7 @@ }, "sm_entropy_abs": { "values": [ - 63.136562347412 + 203.04951477051 ], "units": [ "J/(mol*K)" @@ -22233,7 +22577,7 @@ }, "sm_volume": { "values": [ - 2.4629998207092 + 9.9519996643066 ], "errors": [ 0 @@ -22242,97 +22586,15 @@ "J/bar" ] }, - "_label": "substance" - }, - { - "name": "_rdc_M-S-H", - "symbol": "M075SH", - "formula": "Mg1.5Si2O5.5(H2O)2.5", - "formula_charge": 0, - "reaction": "M075SH", - "aggregate_state": { - "3": "AS_CRYSTAL" - }, - "class_": { - "0": "SC_COMPONENT" - }, - "Tst": 293.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 317.83099365234 - ] - }, - "sm_gibbs_energy": { - "values": [ - -3218427.2 - ] - }, - "sm_enthalpy": { - "values": [ - -3507522.5 - ] - }, - "sm_entropy_abs": { - "values": [ - 270.26098632812 - ] - }, - "sm_volume": { - "values": [ - 9.4884996414185 - ] - }, - "_label": "substance" - }, - { - "name": "_rdc_M-S-H", - "symbol": "M15SH", - "formula": "Mg1.5SiO3.5(H2O)2.5", - "formula_charge": 0, - "reaction": "M15SH", - "aggregate_state": { - "3": "AS_CRYSTAL" - }, - "class_": { - "0": "SC_COMPONENT" - }, - "Tst": 293.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 250 - ] - }, - "sm_gibbs_energy": { - "values": [ - -2355663.8 - ], - "errors": [ - -4711330 - ] - }, - "sm_enthalpy": { - "values": [ - -2594219.5 - ] - }, - "sm_entropy_abs": { - "values": [ - 215.60000610352 - ] - }, - "sm_volume": { - "values": [ - 7.4320001602173 - ] - }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "CO3-Hydrotalcite, Mg/Al=2", - "symbol": "Mg2AlC0.5OH", - "formula": "Mg2Al(OH)6(CO3)0.5(H2O)2", + "name": "Aragonite", + "symbol": "Arg", + "formula": "CaCO3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -22350,13 +22612,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 600.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 397.64001464844, - 0, - 0, + 84.223915100098, + 0.042844157665968, + -1397456, 0, 0, 0, @@ -22403,7 +22665,7 @@ ], "sm_heat_capacity_p": { "values": [ - 397.64001464844 + 81.277320861816 ], "errors": [ 0 @@ -22414,7 +22676,7 @@ }, "sm_gibbs_energy": { "values": [ - -3388830 + -1128355 ], "units": [ "J/mol" @@ -22422,7 +22684,7 @@ }, "sm_enthalpy": { "values": [ - -3809480 + -1207320 ], "units": [ "J/mol" @@ -22430,7 +22692,7 @@ }, "sm_entropy_abs": { "values": [ - 313.35998535156 + 90.207038879395 ], "units": [ "J/(mol*K)" @@ -22438,7 +22700,7 @@ }, "sm_volume": { "values": [ - 11.0640001297 + 3.4150002002716 ], "errors": [ 0 @@ -22447,12 +22709,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "CO3-Pyroaurite, Mg/Fe=2", - "symbol": "Mg2FeC0.5OH", - "formula": "Mg2Fe|3|(OH)6(CO3)0.5(H2O)2", + "name": "Calcite", + "symbol": "Cal", + "formula": "CaCO3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -22470,13 +22735,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 1200.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 406.30999755859, - 0, - 0, + 104.5163192749, + 0.02192415855825, + -2594080, 0, 0, 0, @@ -22523,7 +22788,7 @@ ], "sm_heat_capacity_p": { "values": [ - 406.30999755859 + 81.87109375 ], "errors": [ 0 @@ -22534,7 +22799,7 @@ }, "sm_gibbs_energy": { "values": [ - -2930100 + -1129176 ], "units": [ "J/mol" @@ -22542,7 +22807,7 @@ }, "sm_enthalpy": { "values": [ - -3347190 + -1207405 ], "units": [ "J/mol" @@ -22550,7 +22815,7 @@ }, "sm_entropy_abs": { "values": [ - 324.41000366211 + 92.675598144531 ], "units": [ "J/(mol*K)" @@ -22558,7 +22823,7 @@ }, "sm_volume": { "values": [ - 11.824000358582 + 3.6933999061584 ], "errors": [ 0 @@ -22567,12 +22832,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "CO3-Hydrotalcite, Mg/Al=3", - "symbol": "Mg3AlC0.5OH", - "formula": "Mg3Al(OH)8(CO3)0.5(H2O)2.5", + "name": "Dolomite(dis) disordered", + "symbol": "Dis-Dol", + "formula": "CaMg(CO3)2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -22590,13 +22858,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 1000.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 512.59997558594, - 0, - 0, + 187.07081604004, + 0.074387334287167, + -4580643, 0, 0, 0, @@ -22643,7 +22911,7 @@ ], "sm_heat_capacity_p": { "values": [ - 512.59997558594 + 157.71978759766 ], "errors": [ 0 @@ -22654,7 +22922,7 @@ }, "sm_gibbs_energy": { "values": [ - -4339850 + -2157149 ], "units": [ "J/mol" @@ -22662,7 +22930,7 @@ }, "sm_enthalpy": { "values": [ - -4875890 + -2316512 ], "units": [ "J/mol" @@ -22670,7 +22938,7 @@ }, "sm_entropy_abs": { "values": [ - 411.45999145508 + 166.6905670166 ], "units": [ "J/(mol*K)" @@ -22678,7 +22946,7 @@ }, "sm_volume": { "values": [ - 11.496000289917 + 6.4390001296997 ], "errors": [ 0 @@ -22687,12 +22955,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "CO3-Pyroaurite, Mg/Fe=3", - "symbol": "Mg3FeC0.5OH", - "formula": "Mg3Fe|3|(OH)8(CO3)0.5(H2O)2.5", + "name": "Dolomite(ord) ordered", + "symbol": "Ord-Dol", + "formula": "CaMg(CO3)2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -22710,13 +22981,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 1000.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 521.27001953125, - 0, - 0, + 187.07081604004, + 0.074387334287167, + -4580643, 0, 0, 0, @@ -22763,7 +23034,7 @@ ], "sm_heat_capacity_p": { "values": [ - 521.27001953125 + 157.71978759766 ], "errors": [ 0 @@ -22774,7 +23045,7 @@ }, "sm_gibbs_energy": { "values": [ - -3882600 + -2160289 ], "units": [ "J/mol" @@ -22782,7 +23053,7 @@ }, "sm_enthalpy": { "values": [ - -4415090 + -2323082 ], "units": [ "J/mol" @@ -22790,7 +23061,7 @@ }, "sm_entropy_abs": { "values": [ - 422.51000976562 + 155.18455505371 ], "units": [ "J/(mol*K)" @@ -22798,7 +23069,7 @@ }, "sm_volume": { "values": [ - 11.904000282288 + 6.4339995384216 ], "errors": [ 0 @@ -22807,12 +23078,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "MgAl-OH-LDH, Mg/Al=2", - "symbol": "M4A-OH-LDH", - "formula": "Mg4Al2(OH)14(H2O)3", + "name": "Anhydrite", + "symbol": "Anh", + "formula": "CaSO4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -22830,12 +23104,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 1453.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 647.56298828125, - 0, + 70.20751953125, + 0.09874240309, 0, 0, 0, @@ -22883,7 +23157,7 @@ ], "sm_heat_capacity_p": { "values": [ - 647.56298828125 + 99.647567749023 ], "errors": [ 0 @@ -22894,7 +23168,7 @@ }, "sm_gibbs_energy": { "values": [ - -6358489 + -1322122 ], "units": [ "J/mol" @@ -22902,7 +23176,7 @@ }, "sm_enthalpy": { "values": [ - -7160173.7852039 + -1434601 ], "units": [ "J/mol" @@ -22910,7 +23184,7 @@ }, "sm_entropy_abs": { "values": [ - 548.88897705078 + 106.69200134277 ], "units": [ "J/(mol*K)" @@ -22918,7 +23192,7 @@ }, "sm_volume": { "values": [ - 21.909999847412 + 4.5939998626709 ], "errors": [ 0 @@ -22927,12 +23201,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "hydrotalcite ", - "symbol": "hydrotalcite", - "formula": "Mg4Al2O7(H2O)10", + "name": "Hematite", + "symbol": "Hem", + "formula": "Fe|3|2O3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -22950,16 +23227,163 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 949.99997558594 }, "m_heat_capacity_ft_coeffs": { "values": [ - -363.90341186523, - 4.208399772644, - 3754094.25, - 628.97497558594, - -0.0042400001548231, - 0.0000021122000362084, + 98.282157897949, + 0.077822402119636, + -1485320, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + }, + "m_phase_trans_props": { + "values": [ + 949.99997558594, + 0.7046737074852, + 669.44000244141, + 99999.8984375, + 999999 + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ] + } + }, + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 949.99997558594, + "upperT": 1049.9999755859 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 150.62399291992, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + }, + "m_phase_trans_props": { + "values": [ + 1049.9999755859, + 0, + 0, + 99999.8984375, + 999999 + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ] + } + }, + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 1049.9999755859, + "upperT": 1799.9999755859 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 132.67463684082, + 0.0073638400062919, + 0, + 0, + 0, 0, 0, 0, @@ -23003,7 +23427,7 @@ ], "sm_heat_capacity_p": { "values": [ - 648.56146240234 + 104.77590942383 ], "errors": [ 0 @@ -23014,7 +23438,7 @@ }, "sm_gibbs_energy": { "values": [ - -6394560 + -739527 ], "units": [ "J/mol" @@ -23022,7 +23446,7 @@ }, "sm_enthalpy": { "values": [ - -7196238.5252186 + -821421 ], "units": [ "J/mol" @@ -23030,7 +23454,7 @@ }, "sm_entropy_abs": { "values": [ - 548.90997314453 + 87.61296081543 ], "units": [ "J/(mol*K)" @@ -23038,7 +23462,7 @@ }, "sm_volume": { "values": [ - 22.020000457764 + 3.0274000167847 ], "errors": [ 0 @@ -23047,12 +23471,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "MgAl-OH-LDH, Mg/Al=3", - "symbol": "M6A-OH-LDH", - "formula": "Mg6Al2(OH)18(H2O)3", + "name": "Siderite", + "symbol": "Sd", + "formula": "FeCO3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -23070,12 +23497,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 373.15 + "upperT": 885.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 803.11602783203, - 0, + 48.65991973877, + 0.11213119328022, 0, 0, 0, @@ -23123,7 +23550,7 @@ ], "sm_heat_capacity_p": { "values": [ - 803.11602783203 + 82.091835021973 ], "errors": [ 0 @@ -23134,7 +23561,7 @@ }, "sm_gibbs_energy": { "values": [ - -8022942.2 + -681647 ], "units": [ "J/mol" @@ -23142,7 +23569,7 @@ }, "sm_enthalpy": { "values": [ - -9006702.3987675 + -751930 ], "units": [ "J/mol" @@ -23150,7 +23577,7 @@ }, "sm_entropy_abs": { "values": [ - 675.18103027344 + 105.01840209961 ], "units": [ "J/(mol*K)" @@ -23158,7 +23585,7 @@ }, "sm_volume": { "values": [ - 30.54400062561 + 2.9377999305725 ], "errors": [ 0 @@ -23167,12 +23594,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "MgAl-OH-LDH, Mg/Al=4", - "symbol": "M8A-OH-LDH", - "formula": "Mg8Al2(OH)22(H2O)3", + "name": "Magnetite", + "symbol": "Mag", + "formula": "FeFe|3|2O4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -23189,13 +23619,86 @@ }, "limitsTP": { "range": true, - "lowerT": 273.15, - "upperT": 373.15 + "lowerT": 273.15, + "upperT": 899.99997558594 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 91.5458984375, + 0.20166899263859, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + }, + "m_phase_trans_props": { + "values": [ + 899.99997558594, + 999999, + 999999, + 99999.8984375, + 999999 + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ] + } + }, + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 899.99997558594, + "upperT": 1799.9999755859 }, "m_heat_capacity_ft_coeffs": { "values": [ - 957.66998291016, - 0, + 200.83200073242, 0, 0, 0, @@ -23243,7 +23746,7 @@ ], "sm_heat_capacity_p": { "values": [ - 957.66998291016 + 151.67350769043 ], "errors": [ 0 @@ -23254,7 +23757,7 @@ }, "sm_gibbs_energy": { "values": [ - -9687396 + -1017412 ], "units": [ "J/mol" @@ -23262,7 +23765,7 @@ }, "sm_enthalpy": { "values": [ - -10853236.707668 + -1120696 ], "units": [ "J/mol" @@ -23270,7 +23773,7 @@ }, "sm_entropy_abs": { "values": [ - 801.45599365234 + 145.72900390625 ], "units": [ "J/(mol*K)" @@ -23278,7 +23781,7 @@ }, "sm_volume": { "values": [ - 39.236000061035 + 4.4524002075195 ], "errors": [ 0 @@ -23287,12 +23790,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Magnesite", - "symbol": "Mgs", - "formula": "MgCO3", + "name": "Pyrite", + "symbol": "Py", + "formula": "FeS|0|S|-2|", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -23314,9 +23820,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 82.554504394531, - 0.052463173866272, - -1986563.25, + 74.809913635254, + 0.0055228802375495, + -1276120, 0, 0, 0, @@ -23363,7 +23869,7 @@ ], "sm_heat_capacity_p": { "values": [ - 75.848701477051 + 62.100940704346 ], "errors": [ 0 @@ -23374,207 +23880,48 @@ }, "sm_gibbs_energy": { "values": [ - -1029275 - ], - "units": [ - "J/mol" - ] - }, - "sm_enthalpy": { - "values": [ - -1112891 - ], - "units": [ - "J/mol" - ] - }, - "sm_entropy_abs": { - "values": [ - 65.689002990723 - ], - "units": [ - "J/(mol*K)" - ] - }, - "sm_volume": { - "values": [ - 2.8020000457764 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" - ] - }, - "_label": "substance" - }, - { - "name": "_rdc_zeolite X(Na)", - "symbol": "zeoliteX", - "formula": "Na2(Al2Si2.5)O9(H2O)6.2", - "formula_charge": 0, - "reaction": "zeoliteX", - "aggregate_state": { - "3": "AS_CRYSTAL" - }, - "class_": { - "0": "SC_COMPONENT" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 586.02398681641 - ], - "errors": [ - 20 - ] - }, - "sm_gibbs_energy": { - "values": [ - -5847513.7 - ], - "errors": [ - 5708 - ] - }, - "sm_enthalpy": { - "values": [ - -6446577.7 - ], - "errors": [ - 8000 - ] - }, - "sm_entropy_abs": { - "values": [ - 566.29699707031 - ], - "errors": [ - 20 - ] - }, - "sm_volume": { - "values": [ - 21.360000610352 - ] - }, - "_label": "substance" - }, - { - "name": "_rdc_natrolite ", - "symbol": "natrolite", - "formula": "Na2(Al2Si3)O10(H2O)2", - "formula_charge": 0, - "reaction": "natrolite", - "aggregate_state": { - "3": "AS_CRYSTAL" - }, - "class_": { - "0": "SC_COMPONENT" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 359.23001098633 - ], - "errors": [ - 10 - ] - }, - "sm_gibbs_energy": { - "values": [ - -5325701.9 - ], - "errors": [ - 5708 - ] - }, - "sm_enthalpy": { - "values": [ - -5727647.4 - ], - "errors": [ - 10000 - ] - }, - "sm_entropy_abs": { - "values": [ - 359.73001098633 - ], - "errors": [ - 10 - ] - }, - "sm_volume": { - "values": [ - 16.920000076294 - ] - }, - "_label": "substance" - }, - { - "name": "_rdc_zeolite Y", - "symbol": "zeoliteY", - "formula": "Na2(Al2Si4)O12(H2O)8", - "formula_charge": 0, - "reaction": "zeoliteY", - "aggregate_state": { - "3": "AS_CRYSTAL" - }, - "class_": { - "0": "SC_COMPONENT" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 738.57702636719 - ], - "errors": [ - 100 - ] - }, - "sm_gibbs_energy": { - "values": [ - -7552529.1 + -173165 ], - "errors": [ - 11416 + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -8326782.3 + -184632 ], - "errors": [ - 31000 + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - 734.49298095703 + 52.927597045898 ], - "errors": [ - 100 + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ - 28.292999267578 + 2.3940000534058 ], "errors": [ - 28.292999267578 + 0 + ], + "units": [ + "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SODIUM-OXIDE", - "symbol": "Na2O", - "formula": "Na2O", + "name": "Brucite", + "symbol": "Brc", + "formula": "Mg(OH)2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -23592,13 +23939,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1000.15 + "upperT": 900.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 76.358001708984, - 0.02045975998044, - -1209176, + 101.03104400635, + 0.016787882894278, + -2556424, 0, 0, 0, @@ -23645,7 +23992,7 @@ ], "sm_heat_capacity_p": { "values": [ - 68.855545043945 + 77.278045654297 ], "errors": [ 0 @@ -23656,7 +24003,7 @@ }, "sm_gibbs_energy": { "values": [ - -376070 + -832227 ], "units": [ "J/mol" @@ -23664,7 +24011,7 @@ }, "sm_enthalpy": { "values": [ - -414802 + -923272 ], "units": [ "J/mol" @@ -23672,7 +24019,7 @@ }, "sm_entropy_abs": { "values": [ - 75.0400390625 + 63.136562347412 ], "units": [ "J/(mol*K)" @@ -23680,7 +24027,7 @@ }, "sm_volume": { "values": [ - 2.5 + 2.4629998207092 ], "errors": [ 0 @@ -23689,12 +24036,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Thenardite ", - "symbol": "Na2SO4", - "formula": "Na2SO4", + "name": "Magnesite", + "symbol": "Mgs", + "formula": "MgCO3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -23711,14 +24061,14 @@ }, "limitsTP": { "range": true, - "lowerT": 298.15, - "upperT": 518.15 + "lowerT": 273.15, + "upperT": 1000.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 58.32500076294, - 0.022593600675464, - 0, + 82.554504394531, + 0.052463173866272, + -1986563.25, 0, 0, 0, @@ -23765,7 +24115,7 @@ ], "sm_heat_capacity_p": { "values": [ - 65.061302185059 + 75.848701477051 ], "errors": [ 0 @@ -23776,7 +24126,7 @@ }, "sm_gibbs_energy": { "values": [ - -1269800 + -1029275 ], "units": [ "J/mol" @@ -23784,7 +24134,7 @@ }, "sm_enthalpy": { "values": [ - -1387800 + -1112891 ], "units": [ "J/mol" @@ -23792,7 +24142,7 @@ }, "sm_entropy_abs": { "values": [ - 149.60000610352 + 65.689002990723 ], "units": [ "J/(mol*K)" @@ -23800,7 +24150,7 @@ }, "sm_volume": { "values": [ - 5.3330001831055 + 2.8020000457764 ], "errors": [ 0 @@ -23809,12 +24159,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "S(rhomb) orthorhombic", - "symbol": "Sulfur", - "formula": "S|0|", + "name": "Quartz alpha/beta", + "symbol": "Qtz", + "formula": "SiO2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -23832,13 +24185,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 368.60000457764 + "upperT": 847.99997558594 }, "m_heat_capacity_ft_coeffs": { "values": [ - 14.978719711304, - 0.026108158752322, - 0, + 46.944499969482, + 0.034308798611164, + -1129680, 0, 0, 0, @@ -23877,11 +24230,11 @@ }, "m_phase_trans_props": { "values": [ - 368.60000457764, - 0.96483993530273, - 355.64001464844, - 99999.8984375, - 999999 + 847.99997558594, + 1.4308500289917, + 1213.3599853516, + 0.037200000137091, + 161.08399963379 ], "units": [ "K", @@ -23905,13 +24258,13 @@ }, "limitsTP": { "range": true, - "lowerT": 368.60000457764, - "upperT": 391.99999847412 + "lowerT": 847.99997558594, + "upperT": 1999.9999755859 }, "m_heat_capacity_ft_coeffs": { "values": [ - 25.940799713135, - 0, + 60.291400909424, + 0.0081169595941901, 0, 0, 0, @@ -23948,43 +24301,215 @@ "a9", "a10" ] + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 44.46541595459 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -854793 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -909242 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 41.338001251221 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 2.2688000202179 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] + }, + { + "name": "Strontianite", + "symbol": "Str", + "formula": "SrCO3", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" }, - "m_phase_trans_props": { + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1197.15 + }, + "m_heat_capacity_ft_coeffs": { "values": [ - 391.99999847412, - 3.5756123065948, - 1401.6400146484, - 99999.8984375, - 999999 + 98.407684326172, + 0.026442879810929, + -2125472, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 ], "units": [ - "K", "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", "J/mol", - "J/bar", - "K/bar" + "J/(mol*K^1.5)", + "J/(mol*K)" ], "names": [ - "Temperature", - "dS", - "dH", - "dV", - "dT/dP" + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" ] } }, + { + "method": { + "34": "mv_constant" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 82.381286621094 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -1144735 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -1225861 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 97.068801879883 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 3.9009997844696 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] + }, + { + "name": "Celestite", + "symbol": "Cls", + "formula": "SrSO4", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ { "method": { "0": "cp_ft_equation" }, "limitsTP": { "range": true, - "lowerT": 391.99999847412, - "upperT": 717.79999389648 + "lowerT": 273.15, + "upperT": 1500.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 36.526317596435, + 91.211196899414, + 0.055647201836109, 0, 0, 0, @@ -24032,7 +24557,7 @@ ], "sm_heat_capacity_p": { "values": [ - 22.762866973877 + 107.80241394043 ], "errors": [ 0 @@ -24043,7 +24568,7 @@ }, "sm_gibbs_energy": { "values": [ - 0 + -1346150 ], "units": [ "J/mol" @@ -24051,7 +24576,7 @@ }, "sm_enthalpy": { "values": [ - 0 + -1459717 ], "units": [ "J/mol" @@ -24059,7 +24584,7 @@ }, "sm_entropy_abs": { "values": [ - 31.798398971558 + 117.15200042725 ], "units": [ "J/(mol*K)" @@ -24067,7 +24592,7 @@ }, "sm_volume": { "values": [ - 1.5609999895096 + 4.625 ], "errors": [ 0 @@ -24076,12 +24601,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Quartz alpha/beta", - "symbol": "Qtz", - "formula": "SiO2", + "name": "SiO2 (1 norm.) end-member of ECSH-I ideal SS", + "symbol": "ECSH1-SH", + "formula": "(SiO2H2O)1", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -24099,13 +24627,14 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 847.99997558594 + "upperT": 423.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 46.944499969482, - 0.034308798611164, - -1129680, + 119.82599639893, + 0, + 0, + 0, 0, 0, 0, @@ -24141,44 +24670,94 @@ "a9", "a10" ] - }, - "m_phase_trans_props": { - "values": [ - 847.99997558594, - 1.4308500289917, - 1213.3599853516, - 0.037200000137091, - 161.08399963379 - ], - "units": [ - "K", - "J/(mol*K)", - "J/mol", - "J/bar", - "K/bar" - ], - "names": [ - "Temperature", - "dS", - "dH", - "dV", - "dT/dP" - ] } }, + { + "method": { + "34": "mv_constant" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 119.82599639893 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -1085435 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -1188575.7158023 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 111.26100158691 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 3.3800001144409 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: ", + "Kulik_ea:2001:pap: " + ] + }, + { + "name": "SiO2(am) amorphous", + "symbol": "Amor-Sl", + "formula": "SiO2", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ { "method": { "0": "cp_ft_equation" }, "limitsTP": { "range": true, - "lowerT": 847.99997558594, - "upperT": 1999.9999755859 + "lowerT": 273.15, + "upperT": 622.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 60.291400909424, - 0.0081169595941901, + 46.944499969482, + 0.034308798611164, + -1129680, 0, 0, 0, @@ -24225,7 +24804,7 @@ ], "sm_heat_capacity_p": { "values": [ - 44.46541595459 + 44.465400695801 ], "errors": [ 0 @@ -24236,7 +24815,7 @@ }, "sm_gibbs_energy": { "values": [ - -854793 + -848903 ], "units": [ "J/mol" @@ -24244,7 +24823,7 @@ }, "sm_enthalpy": { "values": [ - -909242 + -903348 ], "units": [ "J/mol" @@ -24260,7 +24839,7 @@ }, "sm_volume": { "values": [ - 2.2688000202179 + 2.9000000953674 ], "errors": [ 0 @@ -24269,12 +24848,16 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: ", + "Kulik_ea:2001:pap: " + ] }, { - "name": "SiO2(am) amorphous", - "symbol": "Amor-Sl", - "formula": "SiO2", + "name": "LIME", + "symbol": "Lim", + "formula": "CaO", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -24292,13 +24875,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 622.15 + "upperT": 2000.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 46.944499969482, - 0.034308798611164, - -1129680, + 48.827281951904, + 0.0045187203213573, + -652704, 0, 0, 0, @@ -24345,7 +24928,7 @@ ], "sm_heat_capacity_p": { "values": [ - 44.465400695801 + 42.831993103027 ], "errors": [ 0 @@ -24356,7 +24939,7 @@ }, "sm_gibbs_energy": { "values": [ - -848903 + -604027 ], "units": [ "J/mol" @@ -24364,7 +24947,7 @@ }, "sm_enthalpy": { "values": [ - -903348 + -635089 ], "units": [ "J/mol" @@ -24372,7 +24955,7 @@ }, "sm_entropy_abs": { "values": [ - 41.338001251221 + 39.748001098633 ], "units": [ "J/(mol*K)" @@ -24380,7 +24963,7 @@ }, "sm_volume": { "values": [ - 2.9000000953674 + 1.6763999462128 ], "errors": [ 0 @@ -24389,12 +24972,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:data:" + ] }, { - "name": "Strontianite", - "symbol": "Str", - "formula": "SrCO3", + "name": "POTASSIUM-OXIDE", + "symbol": "K2O", + "formula": "K2O", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -24412,13 +24997,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1197.15 + "upperT": 1100.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 98.407684326172, - 0.026442879810929, - -2125472, + 77.445838928223, + 0.03619159758091, + -368192, 0, 0, 0, @@ -24465,7 +25050,7 @@ ], "sm_heat_capacity_p": { "values": [ - 82.381286621094 + 84.094413757324 ], "errors": [ 0 @@ -24476,7 +25061,7 @@ }, "sm_gibbs_energy": { "values": [ - -1144735 + -322402 ], "units": [ "J/mol" @@ -24484,7 +25069,7 @@ }, "sm_enthalpy": { "values": [ - -1225861 + -363171 ], "units": [ "J/mol" @@ -24492,7 +25077,7 @@ }, "sm_entropy_abs": { "values": [ - 97.068801879883 + 94.139999389648 ], "units": [ "J/(mol*K)" @@ -24500,7 +25085,7 @@ }, "sm_volume": { "values": [ - 3.9009997844696 + 4.0380001068115 ], "errors": [ 0 @@ -24509,12 +25094,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:data:" + ] }, { - "name": "Celestite", - "symbol": "Cls", - "formula": "SrSO4", + "name": "SODIUM-OXIDE", + "symbol": "Na2O", + "formula": "Na2O", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -24532,13 +25119,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1500.15 + "upperT": 1000.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 91.211196899414, - 0.055647201836109, - 0, + 76.358001708984, + 0.02045975998044, + -1209176, 0, 0, 0, @@ -24585,7 +25172,7 @@ ], "sm_heat_capacity_p": { "values": [ - 107.80241394043 + 68.855545043945 ], "errors": [ 0 @@ -24596,7 +25183,7 @@ }, "sm_gibbs_energy": { "values": [ - -1346150 + -376070 ], "units": [ "J/mol" @@ -24604,7 +25191,7 @@ }, "sm_enthalpy": { "values": [ - -1459717 + -414802 ], "units": [ "J/mol" @@ -24612,7 +25199,7 @@ }, "sm_entropy_abs": { "values": [ - 117.15200042725 + 75.0400390625 ], "units": [ "J/(mol*K)" @@ -24620,7 +25207,7 @@ }, "sm_volume": { "values": [ - 4.625 + 2.5 ], "errors": [ 0 @@ -24629,12 +25216,14 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:data:" + ] }, { - "name": "CH4 g", - "symbol": "CH4", - "formula": "C|-4|H4", + "name": "O2 g", + "symbol": "O2", + "formula": "O|0|2", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -24652,13 +25241,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1500.15 + "upperT": 1273.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 23.639600753784, - 0.047864999622107, - -192464, + 29.957399368286, + 0.0041840001940727, + -167360, 0, 0, 0, @@ -24705,7 +25294,7 @@ ], "sm_heat_capacity_p": { "values": [ - 35.745441436768 + 29.322154998779 ], "errors": [ 0 @@ -24716,7 +25305,10 @@ }, "sm_gibbs_energy": { "values": [ - -50659 + 0 + ], + "errors": [ + 0 ], "units": [ "J/mol" @@ -24724,7 +25316,10 @@ }, "sm_enthalpy": { "values": [ - -74810 + 0 + ], + "errors": [ + 0 ], "units": [ "J/mol" @@ -24732,7 +25327,10 @@ }, "sm_entropy_abs": { "values": [ - 186.26300048828 + 205.1369934082 + ], + "errors": [ + 0 ], "units": [ "J/(mol*K)" @@ -24749,12 +25347,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "CO2 g", - "symbol": "CO2", - "formula": "CO2", + "name": "N2 g", + "symbol": "N2", + "formula": "N|0|2", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -24776,9 +25377,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 44.224899291992, - 0.0087860003113747, - -861904, + 28.576700210571, + 0.0037660000380129, + -50208, 0, 0, 0, @@ -24825,7 +25426,7 @@ ], "sm_heat_capacity_p": { "values": [ - 37.14852142334 + 29.134721755981 ], "errors": [ 0 @@ -24836,7 +25437,10 @@ }, "sm_gibbs_energy": { "values": [ - -394393 + 0 + ], + "errors": [ + 0 ], "units": [ "J/mol" @@ -24844,7 +25448,10 @@ }, "sm_enthalpy": { "values": [ - -393509 + 0 + ], + "errors": [ + 0 ], "units": [ "J/mol" @@ -24852,7 +25459,10 @@ }, "sm_entropy_abs": { "values": [ - 213.74000549316 + 191.61000061035 + ], + "errors": [ + 0 ], "units": [ "J/(mol*K)" @@ -24869,12 +25479,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "H2 g", - "symbol": "H2", - "formula": "H|0|2", + "name": "CH4 g", + "symbol": "CH4", + "formula": "C|-4|H4", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -24892,13 +25505,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1273.15 + "upperT": 1500.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 27.279699325561, - 0.0032639999408275, - 50208, + 23.639600753784, + 0.047864999622107, + -192464, 0, 0, 0, @@ -24945,7 +25558,7 @@ ], "sm_heat_capacity_p": { "values": [ - 28.817672729492 + 35.745441436768 ], "errors": [ 0 @@ -24956,10 +25569,7 @@ }, "sm_gibbs_energy": { "values": [ - 0 - ], - "errors": [ - 0 + -50659 ], "units": [ "J/mol" @@ -24967,10 +25577,7 @@ }, "sm_enthalpy": { "values": [ - 0 - ], - "errors": [ - 0 + -74810 ], "units": [ "J/mol" @@ -24978,10 +25585,7 @@ }, "sm_entropy_abs": { "values": [ - 130.68299865723 - ], - "errors": [ - 0 + 186.26300048828 ], "units": [ "J/(mol*K)" @@ -24998,12 +25602,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "STEAM", - "symbol": "H2O", - "formula": "H2O", + "name": "CO2 g", + "symbol": "CO2", + "formula": "CO2", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -25021,13 +25628,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 2523.15 + "upperT": 1273.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 52.989101409912, - -0.043530754745007, - 5471.8354492188, + 44.224899291992, + 0.0087860003113747, + -861904, 0, 0, 0, @@ -25074,7 +25681,7 @@ ], "sm_heat_capacity_p": { "values": [ - 40.071960449219 + 37.14852142334 ], "errors": [ 0 @@ -25085,7 +25692,7 @@ }, "sm_gibbs_energy": { "values": [ - -228683 + -394393 ], "units": [ "J/mol" @@ -25093,7 +25700,7 @@ }, "sm_enthalpy": { "values": [ - -242400 + -393509 ], "units": [ "J/mol" @@ -25101,7 +25708,7 @@ }, "sm_entropy_abs": { "values": [ - 187.25 + 213.74000549316 ], "units": [ "J/(mol*K)" @@ -25118,12 +25725,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "H2S g", - "symbol": "H2S", - "formula": "H2S|-2|", + "name": "H2 g", + "symbol": "H2", + "formula": "H|0|2", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -25145,9 +25755,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 32.676998138428, - 0.012384600006044, - -192464, + 27.279699325561, + 0.0032639999408275, + 50208, 0, 0, 0, @@ -25194,7 +25804,7 @@ ], "sm_heat_capacity_p": { "values": [ - 34.204357147217 + 28.817672729492 ], "errors": [ 0 @@ -25205,7 +25815,10 @@ }, "sm_gibbs_energy": { "values": [ - -33752 + 0 + ], + "errors": [ + 0 ], "units": [ "J/mol" @@ -25213,7 +25826,10 @@ }, "sm_enthalpy": { "values": [ - -20631.3 + 0 + ], + "errors": [ + 0 ], "units": [ "J/mol" @@ -25221,7 +25837,10 @@ }, "sm_entropy_abs": { "values": [ - 205.78999328613 + 130.68299865723 + ], + "errors": [ + 0 ], "units": [ "J/(mol*K)" @@ -25238,12 +25857,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "N2 g", - "symbol": "N2", - "formula": "N|0|2", + "name": "H2S g", + "symbol": "H2S", + "formula": "H2S|-2|", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -25265,9 +25887,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 28.576700210571, - 0.0037660000380129, - -50208, + 32.676998138428, + 0.012384600006044, + -192464, 0, 0, 0, @@ -25314,7 +25936,7 @@ ], "sm_heat_capacity_p": { "values": [ - 29.134721755981 + 34.204357147217 ], "errors": [ 0 @@ -25325,10 +25947,7 @@ }, "sm_gibbs_energy": { "values": [ - 0 - ], - "errors": [ - 0 + -33752 ], "units": [ "J/mol" @@ -25336,10 +25955,7 @@ }, "sm_enthalpy": { "values": [ - 0 - ], - "errors": [ - 0 + -20631.3 ], "units": [ "J/mol" @@ -25347,10 +25963,7 @@ }, "sm_entropy_abs": { "values": [ - 191.61000061035 - ], - "errors": [ - 0 + 205.78999328613 ], "units": [ "J/(mol*K)" @@ -25367,12 +25980,15 @@ "J/bar" ] }, - "_label": "substance" + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "O2 g", - "symbol": "O2", - "formula": "O|0|2", + "name": "STEAM", + "symbol": "H2O", + "formula": "H2O", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -25390,13 +26006,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1273.15 + "upperT": 2523.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 29.957399368286, - 0.0041840001940727, - -167360, + 52.989101409912, + -0.043530754745007, + 5471.8354492188, 0, 0, 0, @@ -25443,7 +26059,7 @@ ], "sm_heat_capacity_p": { "values": [ - 29.322154998779 + 40.071960449219 ], "errors": [ 0 @@ -25454,10 +26070,7 @@ }, "sm_gibbs_energy": { "values": [ - 0 - ], - "errors": [ - 0 + -228683 ], "units": [ "J/mol" @@ -25465,10 +26078,7 @@ }, "sm_enthalpy": { "values": [ - 0 - ], - "errors": [ - 0 + -242400 ], "units": [ "J/mol" @@ -25476,10 +26086,7 @@ }, "sm_entropy_abs": { "values": [ - 205.1369934082 - ], - "errors": [ - 0 + 187.25 ], "units": [ "J/(mol*K)" @@ -25496,36 +26103,35 @@ "J/bar" ] }, - "_label": "substance" - }, + "datasources": [ + "Slop98_dat:1998:data: " + ] + } + ], + "reactions": [ { - "name": "zeolite P(Ca)", "symbol": "zeoliteP_Ca", + "equation": "zeoliteP_Ca = 2AlO2- + Ca+2 + 2SiO2@ + 4.5H2O@", "reactants": [ { - "symbol": "Ca+2", - "coefficient": 1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "zeoliteP_Ca", + "coefficient": -1 }, { - "symbol": "zeoliteP_Ca", - "coefficient": -1, - "id": "substances/zeoliteP_Ca;0:SC_COMPONENT;20:CEMDATA18" + "symbol": "SiO2@", + "coefficient": 2 }, { "symbol": "H2O@", - "coefficient": 4.5, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": 4.5 }, { - "symbol": "AlO2-", - "coefficient": 2, - "id": "substances/AlO2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": 1 }, { - "symbol": "SiO2@", - "coefficient": 2, - "id": "substances/SiO2@;2:SC_AQSOLUTE;20:CEMDATA18" + "symbol": "AlO2-", + "coefficient": 2 } ], "limitsTP": { @@ -25624,36 +26230,33 @@ "J/bar" ] }, - "_label": "reaction" + "datasources": [ + "Cemdata18" + ] }, { - "name": "M-S-H", "symbol": "M15SH", + "equation": "M15SH = 1.5Mg+2 + SiO2@ + 3OH- + H2O@", "reactants": [ { - "symbol": "Mg+2", - "coefficient": 1.5, - "id": "substances/Mg+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SiO2@", + "coefficient": 1 }, { - "symbol": "SiO2@", - "coefficient": 1, - "id": "substances/SiO2@;2:SC_AQSOLUTE;20:CEMDATA18" + "symbol": "OH-", + "coefficient": 3 }, { "symbol": "M15SH", - "coefficient": -1, - "id": "substances/M15SH;0:SC_COMPONENT;20:CEMDATA18" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": 1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Mg+2", + "coefficient": 1.5 }, { - "symbol": "OH-", - "coefficient": 3, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 1 } ], "limitsTP": { @@ -25749,36 +26352,33 @@ "J/bar" ] }, - "_label": "reaction" + "datasources": [ + "Cemdata18" + ] }, { - "name": "M-S-H", "symbol": "M075SH", + "equation": "M075SH = 1.5Mg+2 + 2SiO2@ + 3OH- + H2O@", "reactants": [ { - "symbol": "Mg+2", - "coefficient": 1.5, - "id": "substances/Mg+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 1 }, { "symbol": "M075SH", - "coefficient": -1, - "id": "substances/M075SH;0:SC_COMPONENT;20:CEMDATA18" + "coefficient": -1 }, { - "symbol": "OH-", - "coefficient": 3, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SiO2@", + "coefficient": 2 }, { - "symbol": "H2O@", - "coefficient": 1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "OH-", + "coefficient": 3 }, { - "symbol": "SiO2@", - "coefficient": 2, - "id": "substances/SiO2@;2:SC_AQSOLUTE;20:CEMDATA18" + "symbol": "Mg+2", + "coefficient": 1.5 } ], "limitsTP": { @@ -25874,36 +26474,33 @@ "J/bar" ] }, - "_label": "reaction" + "datasources": [ + "Cemdata18" + ] }, { - "name": "chabazite", "symbol": "chabazite", + "equation": "chabazite = 2AlO2- + Ca+2 + 4SiO2@ + 6H2O@", "reactants": [ { - "symbol": "chabazite", - "coefficient": -1, - "id": "substances/chabazite;0:SC_COMPONENT;20:CEMDATA18" + "symbol": "AlO2-", + "coefficient": 2 }, { - "symbol": "Ca+2", - "coefficient": 1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "chabazite", + "coefficient": -1 }, { - "symbol": "SiO2@", - "coefficient": 4, - "id": "substances/SiO2@;2:SC_AQSOLUTE;20:CEMDATA18" + "symbol": "Ca+2", + "coefficient": 1 }, { - "symbol": "AlO2-", - "coefficient": 2, - "id": "substances/AlO2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 6 }, { - "symbol": "H2O@", - "coefficient": 6, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "SiO2@", + "coefficient": 4 } ], "limitsTP": { @@ -26002,36 +26599,33 @@ "J/bar" ] }, - "_label": "reaction" + "datasources": [ + "Cemdata18" + ] }, { - "name": "zeolite X(Na)", "symbol": "zeoliteX", + "equation": "zeoliteX = 2AlO2- + 2Na+ + 2.5SiO2@ + 6.2H2O@", "reactants": [ { - "symbol": "Na+", - "coefficient": 2, - "id": "substances/Na+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 6.2 }, { "symbol": "AlO2-", - "coefficient": 2, - "id": "substances/AlO2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 }, { - "symbol": "zeoliteX", - "coefficient": -1, - "id": "substances/zeoliteX;0:SC_COMPONENT;20:CEMDATA18" + "symbol": "SiO2@", + "coefficient": 2.5 }, { - "symbol": "H2O@", - "coefficient": 6.2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "zeoliteX", + "coefficient": -1 }, { - "symbol": "SiO2@", - "coefficient": 2.5, - "id": "substances/SiO2@;2:SC_AQSOLUTE;20:CEMDATA18" + "symbol": "Na+", + "coefficient": 2 } ], "limitsTP": { @@ -26130,36 +26724,33 @@ "J/bar" ] }, - "_label": "reaction" + "datasources": [ + "Cemdata18" + ] }, { - "name": "zeolite Y", "symbol": "zeoliteY", + "equation": "zeoliteY = 2AlO2- + 2Na+ + 4SiO2@ + 8H2O@", "reactants": [ { - "symbol": "H2O@", - "coefficient": 8, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "AlO2-", + "coefficient": 2 }, { - "symbol": "zeoliteY", - "coefficient": -1, - "id": "substances/zeoliteY;0:SC_COMPONENT;20:CEMDATA18" + "symbol": "H2O@", + "coefficient": 8 }, { - "symbol": "AlO2-", - "coefficient": 2, - "id": "substances/AlO2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Na+", + "coefficient": 2 }, { - "symbol": "Na+", - "coefficient": 2, - "id": "substances/Na+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "zeoliteY", + "coefficient": -1 }, { "symbol": "SiO2@", - "coefficient": 4, - "id": "substances/SiO2@;2:SC_AQSOLUTE;20:CEMDATA18" + "coefficient": 4 } ], "limitsTP": { @@ -26258,36 +26849,33 @@ "J/bar" ] }, - "_label": "reaction" + "datasources": [ + "Cemdata18" + ] }, { - "name": "natrolite ", "symbol": "natrolite", + "equation": "natrolite = 2AlO2- + 2Na+ + 3SiO2@ + 2H2O@", "reactants": [ { "symbol": "H2O@", - "coefficient": 2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": 2 }, { - "symbol": "natrolite", - "coefficient": -1, - "id": "substances/natrolite;0:SC_COMPONENT;20:CEMDATA18" + "symbol": "AlO2-", + "coefficient": 2 }, { "symbol": "Na+", - "coefficient": 2, - "id": "substances/Na+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 }, { "symbol": "SiO2@", - "coefficient": 3, - "id": "substances/SiO2@;2:SC_AQSOLUTE;20:CEMDATA18" + "coefficient": 3 }, { - "symbol": "AlO2-", - "coefficient": 2, - "id": "substances/AlO2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "natrolite", + "coefficient": -1 } ], "limitsTP": { @@ -26386,8 +26974,12 @@ "J/bar" ] }, - "_label": "reaction" - }, + "datasources": [ + "Cemdata18" + ] + } + ], + "elements": [ { "symbol": "Zz", "class_": { @@ -26405,7 +26997,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "H", @@ -26424,7 +27018,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "C", @@ -26443,7 +27039,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "N", @@ -26462,7 +27060,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "O", @@ -26481,7 +27081,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Na", @@ -26500,7 +27102,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Mg", @@ -26519,7 +27123,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Al", @@ -26538,7 +27144,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Si", @@ -26557,7 +27165,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "S", @@ -26576,7 +27186,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Cl", @@ -26595,7 +27207,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "K", @@ -26614,7 +27228,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Ca", @@ -26633,7 +27249,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Fe", @@ -26652,7 +27270,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Sr", @@ -26671,6 +27291,9 @@ ], "name": "M0i" }, - "_label": "element" + "datasources": [ + "PSI-Nagra-12-07" + ] } - ] \ No newline at end of file + ] +} \ No newline at end of file diff --git a/Resources/databases/heracles-thermofun.json b/Resources/databases/heracles-thermofun.json index 08d70942..bce53caf 100644 --- a/Resources/databases/heracles-thermofun.json +++ b/Resources/databases/heracles-thermofun.json @@ -1,145556 +1,147578 @@ -[ - { - "name": "e- gaseous", - "symbol": "Zz-(g)", - "formula": "-1", - "formula_charge": -1, - "aggregate_state": { - "8": "AS_PLASMA" - }, - "class_": { - "1": "SC_GASFLUID" - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 4000.0000976563 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 20.785999298096, - 0, - 0, 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"radioactivity" : { - "decay_type" : { - "0" : "STABLE" - }, - "half_life_lambda" : { - "values" : [ - 0 - ] - } - }, - "time_stamp" : { - "year" : 2019, - "month" : 9, - "day" : 30, - "hour" : 17, - "minute" : 1, - "second" : 17 - } - } -} -] diff --git a/Resources/databases/psinagra07-thermofun.json b/Resources/databases/psinagra-12-07-thermofun.json similarity index 90% rename from Resources/databases/psinagra07-thermofun.json rename to Resources/databases/psinagra-12-07-thermofun.json index e16cfebb..ca97e078 100644 --- a/Resources/databases/psinagra07-thermofun.json +++ b/Resources/databases/psinagra-12-07-thermofun.json @@ -1,4 +1,13 @@ -[ +{ + "thermodataset": "psinagra-12-07", + "datasources": [ + "db.thermohub.org", + "[2014THO/HUM]", + "[2001HUM/BER]", + "https://www.psi.ch/de/les/database" + ], + "date": "11.12.2019 09:13:08", + "substances": [ { "name": "H2O l", "symbol": "H2O@", @@ -15,12 +24,12 @@ "TPMethods": [ { "method": { - "29": "water_eos_hgk84_lvs83_gems" + "32": "water_eos_iapws95_reaktoro" } }, { "method": { - "26": "water_diel_jnort91_gems" + "25": "water_diel_jnort91_reaktoro" } } ], @@ -69,12 +78,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "SUPCRT:1992:prog: " + ] }, { "name": "_rdc_(NpO2)2(OH)2+2", "symbol": "(NpO2)2(OH)2+2", "formula": "(Np|6|O2)2(OH)2+2", + "formula_charge": 2, "reaction": "(NpO2)2(OH)2+2", "aggregate_state": { "4": "AS_AQUEOUS" @@ -114,6 +127,7 @@ "name": "_rdc_(NpO2)2CO3(OH)3-", "symbol": "(NpO2)2CO3(OH)3-", "formula": "(Np|6|O2)2CO3(OH)3-", + "formula_charge": -1, "reaction": "(NpO2)2CO3(OH)3-", "aggregate_state": { "4": "AS_AQUEOUS" @@ -153,6 +167,7 @@ "name": "_rdc_(NpO2)3(CO3)6-6", "symbol": "(NpO2)3(CO3)6-6", "formula": "(Np|6|O2)3(CO3)6-6", + "formula_charge": -6, "reaction": "(NpO2)3(CO3)6-6", "aggregate_state": { "4": "AS_AQUEOUS" @@ -192,6 +207,7 @@ "name": "_rdc_(NpO2)3(OH)5+", "symbol": "(NpO2)3(OH)5+", "formula": "(Np|6|O2)3(OH)5+", + "formula_charge": 1, "reaction": "(NpO2)3(OH)5+", "aggregate_state": { "4": "AS_AQUEOUS" @@ -231,6 +247,7 @@ "name": "_rdc_(PuO2)2(OH)2+2", "symbol": "(PuO2)2(OH)2+2", "formula": "(Pu|6|O2)2(OH)2+2", + "formula_charge": 2, "reaction": "(PuO2)2(OH)2+2", "aggregate_state": { "4": "AS_AQUEOUS" @@ -270,6 +287,7 @@ "name": "_rdc_(UO2)2OH+3", "symbol": "(UO2)2(OH)+3", "formula": "(U|6|O2)2(OH)+3", + "formula_charge": 3, "reaction": "(UO2)2(OH)+3", "aggregate_state": { "4": "AS_AQUEOUS" @@ -309,6 +327,7 @@ "name": "_rdc_(UO2)2(OH)2+2", "symbol": "(UO2)2(OH)2+2", "formula": "(U|6|O2)2(OH)2+2", + "formula_charge": 2, "reaction": "(UO2)2(OH)2+2", "aggregate_state": { "4": "AS_AQUEOUS" @@ -348,6 +367,7 @@ "name": "_rdc_(UO2)2CO3(OH)3-", "symbol": "(UO2)2CO3(OH)3-", "formula": "(U|6|O2)2CO3(OH)3-", + "formula_charge": -1, "reaction": "(UO2)2CO3(OH)3-", "aggregate_state": { "4": "AS_AQUEOUS" @@ -387,6 +407,7 @@ "name": "_rdc_UL2NpL(CO3)6-6", "symbol": "UL2NpL(CO3)6-6", "formula": "(U|6|O2)2Np|6|O2(CO3)6-6", + "formula_charge": -6, "reaction": "UL2NpL(CO3)6-6", "aggregate_state": { "4": "AS_AQUEOUS" @@ -426,6 +447,7 @@ "name": "_rdc_UL2PuL(CO3)6-6", "symbol": "UL2PuL(CO3)6-6", "formula": "(U|6|O2)2Pu|6|O2(CO3)6-6", + "formula_charge": -6, "reaction": "UL2PuL(CO3)6-6", "aggregate_state": { "4": "AS_AQUEOUS" @@ -465,6 +487,7 @@ "name": "_rdc_(UO2)3(CO3)6-6", "symbol": "(UO2)3(CO3)6-6", "formula": "(U|6|O2)3(CO3)6-6", + "formula_charge": -6, "reaction": "(UO2)3(CO3)6-6", "aggregate_state": { "4": "AS_AQUEOUS" @@ -504,6 +527,7 @@ "name": "_rdc_(UO2)3(OH)4+2", "symbol": "(UO2)3(OH)4+2", "formula": "(U|6|O2)3(OH)4+2", + "formula_charge": 2, "reaction": "(UO2)3(OH)4+2", "aggregate_state": { "4": "AS_AQUEOUS" @@ -543,6 +567,7 @@ "name": "_rdc_(UO2)3(OH)5+", "symbol": "(UO2)3(OH)5+", "formula": "(U|6|O2)3(OH)5+", + "formula_charge": 1, "reaction": "(UO2)3(OH)5+", "aggregate_state": { "4": "AS_AQUEOUS" @@ -582,6 +607,7 @@ "name": "_rdc_(UO2)3(OH)7- ", "symbol": "(UO2)3(OH)7-", "formula": "(U|6|O2)3(OH)7-", + "formula_charge": -1, "reaction": "(UO2)3(OH)7-", "aggregate_state": { "4": "AS_AQUEOUS" @@ -621,6 +647,7 @@ "name": "_rdc_(UO2)3O(OH)2HCO3+ = (UO2)3CO3(OH)3+ ", "symbol": "(UO2)3CO3(OH)3+", "formula": "(U|6|O2)3CO3(OH)3+", + "formula_charge": 1, "reaction": "(UO2)3CO3(OH)3+", "aggregate_state": { "4": "AS_AQUEOUS" @@ -660,6 +687,7 @@ "name": "_rdc_(UO2)4(OH)7+", "symbol": "(UO2)4(OH)7+", "formula": "(U|6|O2)4(OH)7+", + "formula_charge": 1, "reaction": "(UO2)4(OH)7+", "aggregate_state": { "4": "AS_AQUEOUS" @@ -696,10 +724,11 @@ } }, { - "name": "AlOH+2", - "symbol": "AlOH+2", - "formula": "Al(OH)+2", - "formula_charge": 2, + "name": "_rdc_AlF5-2", + "symbol": "AlF5-2", + "formula": "AlF5-2", + "formula_charge": -2, + "reaction": "AlF5-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -708,94 +737,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.20468999445438, - -278.13000488281, - 6.8376002311706, - -26639, - 29.79229927063, - -3457, - 172470, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 55.971015930176 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -694.29620361328 ] }, "sm_gibbs_energy": { "values": [ - -692595 - ], - "units": [ - "J/mol" + -2008336.253228 ] }, "sm_enthalpy": { "values": [ - -767272 - ], - "units": [ - "J/mol" + -2200590 ] }, "sm_entropy_abs": { "values": [ - -184.93299865723 - ], - "units": [ - "J/(mol*K)" + 21.121910095215 ] }, "sm_volume": { "values": [ - -0.27275115251541 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "AlSO4+", - "symbol": "Al(SO4)+", - "formula": "Al(SO4)+", - "formula_charge": 1, + "name": "_rdc_AlF6-3", + "symbol": "AlF6-3", + "formula": "AlF6-3", + "formula_charge": -3, + "reaction": "AlF6-3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -804,94 +777,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.13868999481201, - -439.20001220703, - 7.4692997932434, - -25974, - -11.674200057983, - -129914, - 117290, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -204.00926208496 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -807.41619873047 ] }, "sm_gibbs_energy": { "values": [ - -1250429 - ], - "units": [ - "J/mol" + -2290087.253228 ] }, "sm_enthalpy": { "values": [ - -1422669.9526918 - ], - "units": [ - "J/mol" + -2542482.000003 ] }, "sm_entropy_abs": { "values": [ - -172.3809967041 - ], - "units": [ - "J/(mol*K)" + -13.859176635742 ] }, "sm_volume": { "values": [ - -0.60190391540527 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Al(SO4)2-", - "symbol": "Al(SO4)2-", - "formula": "Al(SO4)2-", - "formula_charge": -1, + "name": "_rdc_AlHSiO3+2 (+ H2O = AlSiO(OH)3+2)", + "symbol": "AlHSiO3+2", + "formula": "AlHSiO3+2", + "formula_charge": 2, + "reaction": "AlHSiO3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -900,94 +817,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.68274998664856, - 889.25, - 2.2479000091553, - -31466, - -12.022000312805, - -161447, - 211990, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -268.37173461914 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -215.89630126953 ] }, "sm_gibbs_energy": { "values": [ - -2006304 - ], - "units": [ - "J/mol" + -1540545.5210289 ] }, "sm_enthalpy": { "values": [ - -2338400 - ], - "units": [ - "J/mol" + -1634310 ] }, "sm_entropy_abs": { "values": [ - -135.5 - ], - "units": [ - "J/(mol*K)" + -24.990308761597 ] }, "sm_volume": { "values": [ - 3.1111853122711 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Al+3", - "symbol": "Al+3", - "formula": "Al+3", - "formula_charge": 3, + "name": "_rdc_AlSiO5-3 (+2 H2O = AlSiO3(OH)4-3) ", + "symbol": "AlSiO5-3", + "formula": "AlSiO5-3 ", + "formula_charge": -3, + "reaction": "AlSiO5-3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -996,94 +857,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.33801999688148, - -1700.7099609375, - 14.518500328064, - -20758, - 10.699999809265, - -80600, - 275300, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -128.69635009766 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -292.16540527344 ] }, "sm_gibbs_energy": { "values": [ - -483708 - ], - "units": [ - "J/mol" + -1769014.2622764 ] }, "sm_enthalpy": { "values": [ - -530630 - ], - "units": [ - "J/mol" + -2014183 ] }, "sm_entropy_abs": { "values": [ - -325.09698486328 - ], - "units": [ - "J/(mol*K)" + -66.288223266602 ] }, "sm_volume": { "values": [ - -4.5242872238159 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "AlF+2", - "symbol": "AlF+2", - "formula": "AlF+2", - "formula_charge": 2, + "name": "_rdc_Am(CO3)2- ", + "symbol": "Am(CO3)2-", + "formula": "Am(CO3)2-", + "formula_charge": -1, + "reaction": "Am(CO3)2-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1092,94 +897,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.35141000151634, - -1635.9000244141, - 12.172800064087, - -21027, - 26.710300445557, - -8829, - 155790, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 44.866443634033 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -727.45812988281 ] }, "sm_gibbs_energy": { "values": [ - -805871 - ], - "units": [ - "J/mol" + -1728295.7421991 ] }, "sm_enthalpy": { "values": [ - -846994 - ], - "units": [ - "J/mol" + -1968396 ] }, "sm_entropy_abs": { "values": [ - -138.90899658203 - ], - "units": [ - "J/(mol*K)" + -57.62922668457 ] }, "sm_volume": { "values": [ - -4.290403842926 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "AlF2+", - "symbol": "AlF2+", - "formula": "AlF2+", - "formula_charge": 1, + "name": "_rdc_Am(CO3)3-3 ", + "symbol": "Am(CO3)3-3", + "formula": "Am(CO3)3-3", + "formula_charge": -3, + "reaction": "Am(CO3)3-3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1188,94 +937,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.34071001410484, - -1609.7700195312, - 12.070099830627, - -21135, - 27.872499465942, - 13574, - 98450, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 90.633178710938 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -1016.7911376953 ] }, "sm_gibbs_energy": { "values": [ - -1119872 - ], - "units": [ - "J/mol" + -2268264.630464 ] }, "sm_enthalpy": { "values": [ - -1205131 - ], - "units": [ - "J/mol" + -2643707 ] }, "sm_entropy_abs": { "values": [ - -120.20600128174 - ], - "units": [ - "J/(mol*K)" + -67.424003601074 ] }, "sm_volume": { "values": [ - -4.0530433654785 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "AlF3 aq", - "symbol": "AlF3@", - "formula": "AlF3@", - "formula_charge": 0, + "name": "_rdc_Am(OH)2+ ", + "symbol": "Am(OH)2+", + "formula": "Am(OH)2+", + "formula_charge": 1, + "reaction": "Am(OH)2+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1284,94 +977,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.34174001216888, - -1612.3000488281, - 12.080100059509, - -21124, - 6.1059999465942, - -29339, - -3800, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 2.0510647296905 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 1.9289245605469 ] }, "sm_gibbs_energy": { "values": [ - -1424740 - ], - "units": [ - "J/mol" + -986872.5653329 ] }, "sm_enthalpy": { "values": [ - -1579196.0131834 - ], - "units": [ - "J/mol" + -1189536 ] }, "sm_entropy_abs": { "values": [ - -185.55999755859 - ], - "units": [ - "J/(mol*K)" + -353.84149169922 ] }, "sm_volume": { "values": [ - -3.7767555713654 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "AlF4-", - "symbol": "AlF4-", - "formula": "AlF4-", - "formula_charge": -1, + "name": "_rdc_Am(OH)3 aq. ", + "symbol": "Am(OH)3@", + "formula": "Am(OH)3@", + "formula_charge": 0, + "reaction": "Am(OH)3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1380,94 +1017,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.20359000563621, - -1274.9599609375, - 10.754199981689, - -22519, - 2.4481999874115, - -137569, - 294490, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -218.97331237793 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 77.289451599121 ] }, "sm_gibbs_energy": { "values": [ - -1720818 - ], - "units": [ - "J/mol" + -1160696.2987895 ] }, "sm_enthalpy": { "values": [ - -1978003 - ], - "units": [ - "J/mol" + -1475417 ] }, "sm_entropy_abs": { "values": [ - -363.38000488281 - ], - "units": [ - "J/(mol*K)" + -496.42654418945 ] }, "sm_volume": { "values": [ - -3.5951290130615 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_AlF5-2", - "symbol": "AlF5-2", - "formula": "AlF5-2", - "reaction": "AlF5-2", + "name": "_rdc_Am(SO4)2- ", + "symbol": "Am(SO4)2-", + "formula": "Am(SO4)2-", + "formula_charge": -1, + "reaction": "Am(SO4)2-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1478,22 +1059,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -694.29620361328 + -680.97357177734 ] }, "sm_gibbs_energy": { "values": [ - -2008336.253228 + -2108735.7555145 ] }, "sm_enthalpy": { "values": [ - -2200590 + -2437168 ] }, "sm_entropy_abs": { "values": [ - 21.121910095215 + -96.108001708984 ] }, "sm_volume": { @@ -1503,10 +1084,11 @@ } }, { - "name": "_rdc_AlF6-3", - "symbol": "AlF6-3", - "formula": "AlF6-3", - "reaction": "AlF6-3", + "name": "_rdc_AmO2(CO3)2-3 ", + "symbol": "AmO2(CO3)2-3", + "formula": "Am|5|O2(CO3)2-3", + "formula_charge": -3, + "reaction": "AmO2(CO3)2-3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1517,22 +1099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -807.41619873047 + -578.666015625 ] }, "sm_gibbs_energy": { "values": [ - -2290087.253228 + -1826624.5107599 ] }, "sm_enthalpy": { "values": [ - -2542482.000003 + -2154922 ] }, "sm_entropy_abs": { "values": [ - -13.859176635742 + -17.627388000488 ] }, "sm_volume": { @@ -1542,10 +1124,11 @@ } }, { - "name": "_rdc_AlHSiO3+2 (+ H2O = AlSiO(OH)3+2)", - "symbol": "AlHSiO3+2", - "formula": "AlHSiO3+2", - "reaction": "AlHSiO3+2", + "name": "_rdc_AmO2(CO3)3-5 ", + "symbol": "AmO2(CO3)3-5", + "formula": "Am|5|O2(CO3)3-5", + "formula_charge": -5, + "reaction": "AmO2(CO3)3-5", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1556,22 +1139,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -215.89630126953 + -867.9990234375 ] }, "sm_gibbs_energy": { "values": [ - -1540545.5210289 + -2345473.6435104 ] }, "sm_enthalpy": { "values": [ - -1634310 + -2830233 ] }, "sm_entropy_abs": { "values": [ - -24.990308761597 + -98.258186340332 ] }, "sm_volume": { @@ -1581,10 +1164,11 @@ } }, { - "name": "AlO+ ( + H2O = Al(OH)2+ )", - "symbol": "AlO+", - "formula": "AlO+", - "formula_charge": 1, + "name": "_rdc_AmO2(OH)2- ", + "symbol": "AmO2(OH)2-", + "formula": "Am|5|O2(OH)2-", + "formula_charge": -1, + "reaction": "AmO2(OH)2-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1593,94 +1177,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.2170500010252, - -248.11000061035, - 6.724100112915, - -26763, - -2.5982999801636, - -91455, - 95700, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -125.10720825195 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 150.72105407715 ] }, "sm_gibbs_energy": { "values": [ - -660420 - ], - "units": [ - "J/mol" + -1072072.8372226 ] }, "sm_enthalpy": { "values": [ - -713640.96808224 - ], - "units": [ - "J/mol" + -1376062 ] }, "sm_entropy_abs": { "values": [ - -112.96800231934 - ], - "units": [ - "J/(mol*K)" + -357.87286376953 ] }, "sm_volume": { "values": [ - 0.03073364123702 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "AlO2- ( + 2 H2O = Al(OH)4- )", - "symbol": "AlO2-", - "formula": "AlO2-", + "name": "_rdc_AmO2CO3- ", + "symbol": "AmO2CO3-", + "formula": "Am|5|O2CO3- ", "formula_charge": -1, + "reaction": "AmO2CO3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1689,94 +1217,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.37220999598503, - 399.54000854492, - -1.5879000425339, - -29441, - 15.239100456238, - -54585, - 174180, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -49.041923522949 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -289.3330078125 ] }, "sm_gibbs_energy": { "values": [ - -827479 - ], - "units": [ - "J/mol" + -1289509.6435104 ] }, "sm_enthalpy": { "values": [ - -925571 - ], - "units": [ - "J/mol" + -1479611 ] }, "sm_entropy_abs": { "values": [ - -30.208999633789 - ], - "units": [ - "J/(mol*K)" + 1.7398147583008 ] }, "sm_volume": { "values": [ - 0.94673526287079 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "AlO2H aq ( + 2H2O = Al(OH)3 aq )", - "symbol": "AlO2H@", - "formula": "AlO2H@", + "name": "_rdc_AmO2OH aq. ", + "symbol": "AmO2OH@", + "formula": "Am|5|O2OH@", "formula_charge": 0, + "reaction": "AmO2OH@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1785,94 +1257,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.35337999463081, - 84.849998474121, - 5.4131999015808, - -28140, - -23.412900924683, - -132195, - -3000, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -209.2121887207 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -864277 - ], - "units": [ - "J/mol" + -905098.75420313 ] }, "sm_enthalpy": { "values": [ - -947125 - ], - "units": [ - "J/mol" + -1090181 ] }, "sm_entropy_abs": { "values": [ - 20.920000076294 - ], - "units": [ - "J/(mol*K)" + -192.31399536133 ] }, "sm_volume": { "values": [ - 1.3009445667267 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_AlSiO5-3 (+2 H2O = AlSiO3(OH)4-3) ", - "symbol": "AlSiO5-3", - "formula": "AlSiO5-3 ", - "reaction": "AlSiO5-3", + "name": "_rdc_AmCl+2 ", + "symbol": "AmCl+2", + "formula": "AmCl+2 ", + "formula_charge": 2, + "reaction": "AmCl+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1883,22 +1299,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -292.16540527344 + -271.2825012207 ] }, "sm_gibbs_energy": { "values": [ - -1769014.2622764 + -731357.93008742 ] }, "sm_enthalpy": { "values": [ - -2014183 + -784885 ] }, "sm_entropy_abs": { "values": [ - -66.288223266602 + -143.27020263672 ] }, "sm_volume": { @@ -1908,10 +1324,11 @@ } }, { - "name": "_rdc_Am(CO3)2- ", - "symbol": "Am(CO3)2-", - "formula": "Am(CO3)2-", - "reaction": "Am(CO3)2-", + "name": "_rdc_AmCl2+ ", + "symbol": "AmCl2+", + "formula": "AmCl2+ ", + "formula_charge": 1, + "reaction": "AmCl2+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1922,22 +1339,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -727.45812988281 + -393.77285766602 ] }, "sm_gibbs_energy": { "values": [ - -1728295.7421991 + -857054.04889711 ] }, "sm_enthalpy": { "values": [ - -1968396 + -951996 ] }, "sm_entropy_abs": { "values": [ - -57.62922668457 + -105.29712677002 ] }, "sm_volume": { @@ -1947,10 +1364,11 @@ } }, { - "name": "_rdc_Am(CO3)3-3 ", - "symbol": "Am(CO3)3-3", - "formula": "Am(CO3)3-3", - "reaction": "Am(CO3)3-3", + "name": "_rdc_AmCO3+ ", + "symbol": "AmCO3+", + "formula": "AmCO3+ ", + "formula_charge": 1, + "reaction": "AmCO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -1961,22 +1379,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -1016.7911376953 + -438.12512207031 ] }, "sm_gibbs_energy": { "values": [ - -2268264.630464 + -1172344.3362475 ] }, "sm_enthalpy": { "values": [ - -2643707 + -1293085 ] }, "sm_entropy_abs": { "values": [ - -67.424003601074 + -101.44007110596 ] }, "sm_volume": { @@ -1986,10 +1404,11 @@ } }, { - "name": "_rdc_Am(OH)2+ ", - "symbol": "Am(OH)2+", - "formula": "Am(OH)2+", - "reaction": "Am(OH)2+", + "name": "_rdc_AmF+2 ", + "symbol": "AmF+2", + "formula": "AmF+2 ", + "formula_charge": 2, + "reaction": "AmF+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2000,22 +1419,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 1.9289245605469 + -261.912109375 ] }, "sm_gibbs_energy": { "values": [ - -986872.5653329 + -899856.34290518 ] }, "sm_enthalpy": { "values": [ - -1189536 + -953166 ] }, "sm_entropy_abs": { "values": [ - -353.84149169922 + -152.68746948242 ] }, "sm_volume": { @@ -2025,10 +1444,11 @@ } }, { - "name": "_rdc_Am(OH)3 aq. ", - "symbol": "Am(OH)3@", - "formula": "Am(OH)3@", - "reaction": "Am(OH)3@", + "name": "_rdc_AmHCO3+2 ", + "symbol": "AmHCO3+2", + "formula": "AmHCO3+2", + "formula_charge": 2, + "reaction": "AmHCO3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2039,22 +1459,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 77.289451599121 + -183.64096069336 ] }, "sm_gibbs_energy": { "values": [ - -1160696.2987895 + -1203332.9302959 ] }, "sm_enthalpy": { "values": [ - -1475417 + -1307784.0042674 ] }, "sm_entropy_abs": { "values": [ - -496.42654418945 + -46.800922393799 ] }, "sm_volume": { @@ -2064,10 +1484,11 @@ } }, { - "name": "_rdc_Am(SO4)2- ", - "symbol": "Am(SO4)2-", - "formula": "Am(SO4)2-", - "reaction": "Am(SO4)2-", + "name": "_rdc_AmHSiO3+2 ( + H2O = AmSiO(OH)3+2 ) ", + "symbol": "AmHSiO3+2", + "formula": "AmHSiO3+2", + "formula_charge": 2, + "reaction": "AmHSiO3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2078,22 +1499,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -680.97357177734 + -235.99208068848 ] }, "sm_gibbs_energy": { "values": [ - -2108735.7555145 + -1659531.1504506 ] }, "sm_enthalpy": { "values": [ - -2437168 + -1747454 ] }, "sm_entropy_abs": { "values": [ - -96.108001708984 + 21.703660964966 ] }, "sm_volume": { @@ -2103,10 +1524,11 @@ } }, { - "name": "AmH2PO4+2", - "symbol": "Am(H2PO4)+2", - "formula": "Am|3|(H2PO4)+2", + "name": "_rdc_AmOH+2 ", + "symbol": "AmOH+2", + "formula": "AmOH+2 ", "formula_charge": 2, + "reaction": "AmOH+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2115,94 +1537,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.16320000588894, - -379.70999145508, - 7.2435998916626, - -26219, - 43.097801208496, - 51660, - 144770, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 169.06181335449 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -73.431602478027 ] }, "sm_gibbs_energy": { "values": [ - -1746129 - ], - "units": [ - "J/mol" + -794783.09737728 ] }, "sm_enthalpy": { "values": [ - -1929281 - ], - "units": [ - "J/mol" + -903655 ] }, "sm_entropy_abs": { "values": [ - -107.5 - ], - "units": [ - "J/(mol*K)" + -272.52005004883 ] }, "sm_volume": { "values": [ - -0.4990142583847 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "AmNO3+2", - "symbol": "Am(NO3)+2", - "formula": "Am|3|(NO3)+2", + "name": "_rdc_AmSCN+2 ", + "symbol": "AmSCN+2", + "formula": "AmS|0|C|-1|N|0|+2", "formula_charge": 2, + "reaction": "AmSCN+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2211,94 +1577,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.13476000726223, - -448.80999755859, - 7.5069999694824, - -25934, - 33.697498321533, - 16122, - 153720, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 96.103988647461 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -188.48374938965 ] }, "sm_gibbs_energy": { "values": [ - -717195 - ], - "units": [ - "J/mol" + -513418.45464021 ] }, "sm_enthalpy": { "values": [ - -855015 - ], - "units": [ - "J/mol" + -541374 ] }, "sm_entropy_abs": { "values": [ - -134 - ], - "units": [ - "J/(mol*K)" + -35.699653625488 ] }, "sm_volume": { "values": [ - -0.73175984621048 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Am+3", - "symbol": "Am+3", - "formula": "Am|3|+3", - "formula_charge": 3, + "name": "_rdc_AmSO4+ ", + "symbol": "AmSO4+", + "formula": "AmSO4+ ", + "formula_charge": 1, + "reaction": "AmSO4+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2307,105 +1617,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.29530999064446, - -1498.4799804688, - 11.62230014801, - -21594, - 6.5234999656677, - -103270, - 231610, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -148.7921295166 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -414.88287353516 ] }, "sm_gibbs_energy": { "values": [ - -598698 - ], - "errors": [ - 4800 - ], - "units": [ - "J/mol" + -1361993.5387021 ] }, "sm_enthalpy": { "values": [ - -617774 - ], - "units": [ - "J/mol" + -1527471 ] }, "sm_entropy_abs": { "values": [ - -204.60000610352 - ], - "units": [ - "J/(mol*K)" + -122.59394836426 ] }, "sm_volume": { "values": [ - -4.0909171104431 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" - ] - }, - "m_compressibility": { - "values": [ - 1 - ], - "units": [ - "1e-05/K" ] } }, { - "name": "AmF2+", - "symbol": "AmF2+", - "formula": "Am|3|F2+", - "formula_charge": 1, + "name": "_rdc_Ba2UO2(CO3)3 aq. ", + "symbol": "Ba2UO2(CO3)3@", + "formula": "Ba2U|6|O2(CO3)3@", + "formula_charge": 0, + "reaction": "Ba2UO2(CO3)3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2414,94 +1657,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.26218000054359, - -1418.0400390625, - 11.316499710083, - -21927, - 16.166799545288, - -18012, - 70030, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 25.634080886841 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -931.88586425781 ] }, "sm_gibbs_energy": { "values": [ - -1195306 - ], - "units": [ - "J/mol" + -3827937.2504203 ] }, "sm_enthalpy": { "values": [ - -1265267 - ], - "units": [ - "J/mol" + -4120154 ] }, "sm_entropy_abs": { "values": [ - -41.79999923706 - ], - "units": [ - "J/(mol*K)" + 340.48480224609 ] }, "sm_volume": { "values": [ - -3.4002766609192 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_AmO2(CO3)2-3 ", - "symbol": "AmO2(CO3)2-3", - "formula": "Am|5|O2(CO3)2-3", - "reaction": "AmO2(CO3)2-3", + "name": "_rdc_BaUO2(CO3)3-2 ", + "symbol": "BaUO2(CO3)3-2", + "formula": "BaU|6|O2(CO3)3-2", + "formula_charge": -2, + "reaction": "BaUO2(CO3)3-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2512,22 +1699,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -578.666015625 + -880.90673828125 ] }, "sm_gibbs_energy": { "values": [ - -1826624.5107599 + -3249631.5613853 ] }, "sm_enthalpy": { "values": [ - -2154922 + -3582593 ] }, "sm_entropy_abs": { "values": [ - -17.627388000488 + 272.08703613281 ] }, "sm_volume": { @@ -2537,10 +1724,11 @@ } }, { - "name": "_rdc_AmO2(CO3)3-5 ", - "symbol": "AmO2(CO3)3-5", - "formula": "Am|5|O2(CO3)3-5", - "reaction": "AmO2(CO3)3-5", + "name": "_rdc_CN- ", + "symbol": "CN-", + "formula": "C|-1|N|0|-", + "formula_charge": -1, + "reaction": "CN-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2551,22 +1739,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -867.9990234375 + 0 ] }, "sm_gibbs_energy": { "values": [ - -2345473.6435104 + 166941.0671049 ] }, "sm_enthalpy": { "values": [ - -2830233 + 147350 ] }, "sm_entropy_abs": { "values": [ - -98.258186340332 + 101.21089935303 ] }, "sm_volume": { @@ -2576,10 +1764,11 @@ } }, { - "name": "_rdc_AmO2(OH)2- ", - "symbol": "AmO2(OH)2-", - "formula": "Am|5|O2(OH)2-", - "reaction": "AmO2(OH)2-", + "name": "_rdc_Ca2Am(OH)4+3 ", + "symbol": "Ca2Am(OH)4+3", + "formula": "Ca2Am(OH)4+3", + "formula_charge": 3, + "reaction": "Ca2Am(OH)4+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2590,22 +1779,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 150.72105407715 + 90.804946899414 ] }, "sm_gibbs_energy": { "values": [ - -1072072.8372226 + -2440670.8364493 ] }, "sm_enthalpy": { "values": [ - -1376062 + -2847436 ] }, "sm_entropy_abs": { "values": [ - -357.87286376953 + -750.06506347656 ] }, "sm_volume": { @@ -2615,10 +1804,11 @@ } }, { - "name": "AmO2+ ", - "symbol": "AmO2+", - "formula": "Am|5|O2+", - "formula_charge": 1, + "name": "_rdc_Ca2Cm(OH)4+3", + "symbol": "Ca2Cm(OH)4+3", + "formula": "Ca2Cm(OH)4+3", + "formula_charge": 3, + "reaction": "Ca2Cm(OH)4+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2627,79 +1817,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 239.59707641602 ] }, "sm_gibbs_energy": { "values": [ - -732416.62915268 - ], - "errors": [ - 6271.9540479173 - ], - "units": [ - "J/mol" + -2437360.5252638 ] }, "sm_enthalpy": { "values": [ - -804300 - ], - "errors": [ - 5400 - ], - "units": [ - "J/mol" + -2844662 ] }, "sm_entropy_abs": { "values": [ - -45.900001525879 - ], - "errors": [ - 10.699999809265 - ], - "units": [ - "J/(mol*K)" + -736.46502685547 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_AmO2CO3- ", - "symbol": "AmO2CO3-", - "formula": "Am|5|O2CO3- ", - "reaction": "AmO2CO3-", + "name": "_rdc_Ca2UO2(CO3)3 aq. ", + "symbol": "Ca2UO2(CO3)3@", + "formula": "Ca2U|6|O2(CO3)3@", + "formula_charge": 0, + "reaction": "Ca2UO2(CO3)3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2710,22 +1859,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -289.3330078125 + -891.77264404297 ] }, "sm_gibbs_energy": { "values": [ - -1289509.6435104 + -3808927.9881439 ] }, "sm_enthalpy": { "values": [ - -1479611 + -4131170 ] }, "sm_entropy_abs": { "values": [ - 1.7398147583008 + 198.1240234375 ] }, "sm_volume": { @@ -2735,10 +1884,11 @@ } }, { - "name": "_rdc_AmO2OH aq. ", - "symbol": "AmO2OH@", - "formula": "Am|5|O2OH@", - "reaction": "AmO2OH@", + "name": "_rdc_Ca2Zr(OH)6+2 ", + "symbol": "Ca2Zr(OH)6+2", + "formula": "Ca2Zr(OH)6+2 ", + "formula_charge": 2, + "reaction": "Ca2Zr(OH)6+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2749,22 +1899,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 75.360527038574 + 378.99566650391 ] }, "sm_gibbs_energy": { "values": [ - -905098.75420313 + -2957278.2501009 ] }, "sm_enthalpy": { "values": [ - -1090181 + -3430325 ] }, "sm_entropy_abs": { "values": [ - -192.31399536133 + -587.60400390625 ] }, "sm_volume": { @@ -2774,10 +1924,11 @@ } }, { - "name": "_rdc_AmCl+2 ", - "symbol": "AmCl+2", - "formula": "AmCl+2 ", - "reaction": "AmCl+2", + "name": "_rdc_Ca3Am(OH)6+3 ", + "symbol": "Ca3Am(OH)6+3", + "formula": "Ca3Am(OH)6+3", + "formula_charge": 3, + "reaction": "Ca3Am(OH)6+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2788,22 +1939,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -271.2825012207 + 210.60348510742 ] }, "sm_gibbs_energy": { "values": [ - -731357.93008742 + -3333687.8487223 ] }, "sm_enthalpy": { "values": [ - -784885 + -3962267 ] }, "sm_entropy_abs": { "values": [ - -143.27020263672 + -1116.607421875 ] }, "sm_volume": { @@ -2813,10 +1964,11 @@ } }, { - "name": "_rdc_AmCl2+ ", - "symbol": "AmCl2+", - "formula": "AmCl2+ ", - "reaction": "AmCl2+", + "name": "_rdc_Ca3Cm(OH)6+3", + "symbol": "Ca3Cm(OH)6+3", + "formula": "Ca3Cm(OH)6+3", + "formula_charge": 3, + "reaction": "Ca3Cm(OH)6+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2827,22 +1979,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -393.77285766602 + 359.39562988281 ] }, "sm_gibbs_energy": { "values": [ - -857054.04889711 + -3330377.5375369 ] }, "sm_enthalpy": { "values": [ - -951996 + -3959493 ] }, "sm_entropy_abs": { "values": [ - -105.29712677002 + -1103.0074462891 ] }, "sm_volume": { @@ -2852,10 +2004,11 @@ } }, { - "name": "_rdc_AmCO3+ ", - "symbol": "AmCO3+", - "formula": "AmCO3+ ", - "reaction": "AmCO3+", + "name": "_rdc_Ca3Zr(OH)6+4 ", + "symbol": "Ca3Zr(OH)6+4", + "formula": "Ca3Zr(OH)6+4 ", + "formula_charge": 4, + "reaction": "Ca3Zr(OH)6+4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2866,22 +2019,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -438.12512207031 + 348.07315063477 ] }, "sm_gibbs_energy": { "values": [ - -1172344.3362475 + -3506643.4248823 ] }, "sm_enthalpy": { "values": [ - -1293085 + -3973394 ] }, "sm_entropy_abs": { "values": [ - -101.44007110596 + -655.57495117188 ] }, "sm_volume": { @@ -2891,10 +2044,11 @@ } }, { - "name": "_rdc_AmF+2 ", - "symbol": "AmF+2", - "formula": "AmF+2 ", - "reaction": "AmF+2", + "name": "_rdc_Ca4Pu(OH)8+4 ", + "symbol": "Ca4Pu(OH)8+4", + "formula": "Ca4Pu|4|(OH)8+4 ", + "formula_charge": 4, + "reaction": "Ca4Pu(OH)8+4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2905,22 +2059,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -261.912109375 + 479.19415283203 ] }, "sm_gibbs_energy": { "values": [ - -899856.34290518 + -4268686.058877 ] }, "sm_enthalpy": { "values": [ - -953166 + -4999224 ] }, "sm_entropy_abs": { "values": [ - -152.68746948242 + -1147.4211425781 ] }, "sm_volume": { @@ -2930,10 +2084,11 @@ } }, { - "name": "_rdc_AmHCO3+2 ", - "symbol": "AmHCO3+2", - "formula": "AmHCO3+2", - "reaction": "AmHCO3+2", + "name": "_rdc_Ca4Th(OH)8+4 ", + "symbol": "Ca4Th(OH)8+4", + "formula": "Ca4Th(OH)8+4 ", + "formula_charge": 4, + "reaction": "Ca4Th(OH)8+4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2944,22 +2099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -183.64096069336 + 479.94946289062 ] }, "sm_gibbs_energy": { "values": [ - -1203332.9302959 + -4457446.1772697 ] }, "sm_enthalpy": { "values": [ - -1307784.0042674 + -5227846 ] }, "sm_entropy_abs": { "values": [ - -46.800922393799 + -1283.7917480469 ] }, "sm_volume": { @@ -2969,10 +2124,11 @@ } }, { - "name": "_rdc_AmHSiO3+2 ( + H2O = AmSiO(OH)3+2 ) ", - "symbol": "AmHSiO3+2", - "formula": "AmHSiO3+2", - "reaction": "AmHSiO3+2", + "name": "_rdc_CaAm(OH)3+2 ", + "symbol": "CaAm(OH)3+2", + "formula": "CaAm(OH)3+2 ", + "formula_charge": 2, + "reaction": "CaAm(OH)3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -2983,22 +2139,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -235.99208068848 + 46.36693572998 ] }, "sm_gibbs_energy": { "values": [ - -1659531.1504506 + -1712915.4945864 ] }, "sm_enthalpy": { "values": [ - -1747454 + -2018486 ] }, "sm_entropy_abs": { "values": [ - 21.703660964966 + -554.82501220703 ] }, "sm_volume": { @@ -3008,10 +2164,11 @@ } }, { - "name": "_rdc_AmOH+2 ", - "symbol": "AmOH+2", - "formula": "AmOH+2 ", - "reaction": "AmOH+2", + "name": "_rdc_CaCm(OH)3+2 ", + "symbol": "CaCm(OH)3+2", + "formula": "CaCm(OH)3+2", + "formula_charge": 2, + "reaction": "CaCm(OH)3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3022,22 +2179,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -73.431602478027 + 195.15905761719 ] }, "sm_gibbs_energy": { "values": [ - -794783.09737728 + -1709605.183401 ] }, "sm_enthalpy": { "values": [ - -903655 + -2015712 ] }, "sm_entropy_abs": { "values": [ - -272.52005004883 + -541.22503662109 ] }, "sm_volume": { @@ -3047,10 +2204,11 @@ } }, { - "name": "_rdc_AmSCN+2 ", - "symbol": "AmSCN+2", - "formula": "AmS|0|C|-1|N|0|+2", - "reaction": "AmSCN+2", + "name": "_rdc_CaSeO4 ", + "symbol": "CaSeO4@", + "formula": "CaSe|6|O4@ ", + "formula_charge": 0, + "reaction": "CaSeO4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3061,22 +2219,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -188.48374938965 + 20.169692993164 ] }, "sm_gibbs_energy": { "values": [ - -513418.45464021 + -1003717.0105077 ] }, "sm_enthalpy": { "values": [ - -541374 + -1146569 ] }, "sm_entropy_abs": { "values": [ - -35.699653625488 + 14.738670349121 ] }, "sm_volume": { @@ -3086,10 +2244,11 @@ } }, { - "name": "_rdc_AmSO4+ ", - "symbol": "AmSO4+", - "formula": "AmSO4+ ", - "reaction": "AmSO4+", + "name": "_rdc_CaSiO3 aq ( + H2O = CaSiO2(OH)2 aq )", + "symbol": "CaSiO3@", + "formula": "CaSiO3@", + "formula_charge": 0, + "reaction": "CaSiO3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3100,22 +2259,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -414.88287353516 + -274.04598999023 ] }, "sm_gibbs_energy": { "values": [ - -1361993.5387021 + -1517556.9007465 ] }, "sm_enthalpy": { "values": [ - -1527471 + -1631681 ] }, "sm_entropy_abs": { "values": [ - -122.59394836426 + -14.643615722656 ] }, "sm_volume": { @@ -3125,10 +2284,11 @@ } }, { - "name": "AsO2- ( + 2 H2O = As(OH)4- )", - "symbol": "AsO2-", - "formula": "As|3|O2-", - "formula_charge": -1, + "name": "_rdc_CaUO2(CO3)3-2 ", + "symbol": "CaUO2(CO3)3-2", + "formula": "CaU|6|O2(CO3)3-2", + "formula_charge": -2, + "reaction": "CaUO2(CO3)3-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3137,94 +2297,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.32100999355316, - 5.539999961853, - 5.7305002212524, - -27812, - 3.4103999137878, - -87381, - 148200, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -116.51449584961 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -860.85009765625 ] }, "sm_gibbs_energy": { "values": [ - -349591 - ], - "units": [ - "J/mol" + -3244493.5824008 ] }, "sm_enthalpy": { "values": [ - -428603 - ], - "units": [ - "J/mol" + -3588101 ] }, "sm_entropy_abs": { "values": [ - 40.584800720215 - ], - "units": [ - "J/(mol*K)" + 215.55249023438 ] }, "sm_volume": { "values": [ - 0.64468497037888 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "AsO4-3", - "symbol": "AsO4-3", - "formula": "As|5|O4-3", - "formula_charge": -3, + "name": "_rdc_CaZr(OH)6 ", + "symbol": "CaZr(OH)6@", + "formula": "CaZr(OH)6@ ", + "formula_charge": 0, + "reaction": "CaZr(OH)6@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3233,94 +2337,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.10307999700308, - -526.09002685547, - 7.809100151062, - -25614, - -12.135199546814, - -266841, - 539900, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -483.44458007812 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 409.91818237305 ] }, "sm_gibbs_energy": { "values": [ - -648355 - ], - "units": [ - "J/mol" + -2393072.166039 ] }, "sm_enthalpy": { "values": [ - -888121 - ], - "units": [ - "J/mol" + -2887256 ] }, "sm_entropy_abs": { "values": [ - -162.75799560547 - ], - "units": [ - "J/(mol*K)" + -569.40972900391 ] }, "sm_volume": { "values": [ - -2.0351984500885 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "B(OH)3 aq", - "symbol": "B(OH)3@", - "formula": "B(OH)3@", - "formula_charge": 0, + "name": "_rdc_Cm(CO3)2- ", + "symbol": "Cm(CO3)2-", + "formula": "Cm(CO3)2-", + "formula_charge": -1, + "reaction": "Cm(CO3)2-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3329,94 +2377,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.70643001794815, - 885.46978759766, - 3.5843999385834, - -31451, - 11.356800079346, - -5901.9990234375, - -20000, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 50.122234344482 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -578.666015625 ] }, "sm_gibbs_energy": { "values": [ - -968763 - ], - "units": [ - "J/mol" + -1724985.4310136 ] }, "sm_enthalpy": { "values": [ - -1074559 - ], - "units": [ - "J/mol" + -1965622 ] }, "sm_entropy_abs": { "values": [ - 154.80799865723 - ], - "units": [ - "J/(mol*K)" + -44.029220581055 ] }, "sm_volume": { "values": [ - 3.9281816482544 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "BaSO4 aq", - "symbol": "Ba(SO4)@", - "formula": "Ba(SO4)@", - "formula_charge": 0, + "name": "_rdc_Cm(CO3)3-3 ", + "symbol": "Cm(CO3)3-3", + "formula": "Cm(CO3)3-3", + "formula_charge": -3, + "reaction": "Cm(CO3)3-3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3425,94 +2417,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.28701999783516, - -77.029998779297, - 6.0458002090454, - -27471, - -10.933099746704, - -88563, - -3800, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -119.59453582764 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -867.9990234375 ] }, "sm_gibbs_energy": { "values": [ - -1320652 - ], - "units": [ - "J/mol" + -2264954.3192785 ] }, "sm_enthalpy": { "values": [ - -1439852.9743467 - ], - "units": [ - "J/mol" + -2640933 ] }, "sm_entropy_abs": { "values": [ - 104.97699737549 - ], - "units": [ - "J/(mol*K)" + -53.823997497559 ] }, "sm_volume": { "values": [ - 0.81818377971649 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Ba+2", - "symbol": "Ba+2", - "formula": "Ba+2", - "formula_charge": 2, + "name": "_rdc_Cm(OH)2+ ", + "symbol": "Cm(OH)2+", + "formula": "Cm(OH)2+ ", + "formula_charge": 1, + "reaction": "Cm(OH)2+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3521,94 +2457,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.27382999658585, - -1005.6500244141, - -0.046999998390675, - -23633, - 3.7999999523163, - -34500, - 98499.9765625, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -50.979152679443 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 150.72105407715 ] }, "sm_gibbs_energy": { "values": [ - -560782 - ], - "units": [ - "J/mol" + -983562.25414744 ] }, "sm_enthalpy": { "values": [ - -537561 - ], - "units": [ - "J/mol" + -1186762 ] }, "sm_entropy_abs": { "values": [ - 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", - "symbol": "Ba2UO2(CO3)3@", - "formula": "Ba2U|6|O2(CO3)3@", - "reaction": "Ba2UO2(CO3)3@", + "name": "_rdc_Cm(OH)3 aq. ", + "symbol": "Cm(OH)3@", + "formula": "Cm(OH)3@", + "formula_charge": 0, + "reaction": "Cm(OH)3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3619,22 +2499,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -931.88586425781 + 226.08157348633 ] }, "sm_gibbs_energy": { "values": [ - -3827937.2504203 + -1157385.9876041 ] }, "sm_enthalpy": { "values": [ - -4120154 + -1472643 ] }, "sm_entropy_abs": { "values": [ - 340.48480224609 + -482.82653808594 ] }, "sm_volume": { @@ -3644,10 +2524,11 @@ } }, { - "name": "BaCO3 aq", - "symbol": "Ba(CO3)@", - "formula": "BaCO3@", - "formula_charge": 0, + "name": "_rdc_Cm(SO4)2- ", + "symbol": "Cm(SO4)2-", + "formula": "Cm(SO4)2-", + "formula_charge": -1, + "reaction": "Cm(SO4)2-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3656,94 +2537,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.013609999790788, - -744.60998535156, - 8.6696996688843, - -24711, - -14.343999862671, - -100418, - -3800, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -143.94522094727 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -532.18145751953 ] }, "sm_gibbs_energy": { "values": [ - -1104251 - ], - "units": [ - "J/mol" + -2105425.444329 ] }, "sm_enthalpy": { "values": [ - -1196363 - ], - "units": [ - "J/mol" + -2434394 ] }, "sm_entropy_abs": { "values": [ - 66.943977355957 - ], - "units": [ - "J/(mol*K)" + -82.507995605469 ] }, "sm_volume": { "values": [ - -1.1798542737961 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "BaHCO3+", - "symbol": "Ba(HCO3)+", - "formula": "BaHCO3+", - "formula_charge": 1, + "name": "_rdc_CmCl+2 ", + "symbol": "CmCl+2", + "formula": "CmCl+2", + "formula_charge": 2, + "reaction": "CmCl+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3752,94 +2577,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.43867000937462, - 293.25, - 4.5904002189636, - -29002, - 32.698699951172, - 62029, - -490, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 189.73704528809 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -122.49036407471 ] }, "sm_gibbs_energy": { "values": [ - -1153325 - ], - "units": [ - "J/mol" + -728047.61890197 ] }, "sm_enthalpy": { "values": [ - -1219502 - ], - "units": [ - "J/mol" + -782111 ] }, "sm_entropy_abs": { "values": [ - 153.92900085449 - ], - "units": [ - "J/(mol*K)" + -129.6701965332 ] }, "sm_volume": { "values": [ - 1.9172250032425 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "BaOH+", - "symbol": "BaOH+", - "formula": "BaOH+", + "name": "_rdc_CmCl2+ ", + "symbol": "CmCl2+", + "formula": "CmCl2+", "formula_charge": 1, + "reaction": "CmCl2+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3848,94 +2617,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.30700001120567, - -28.25, - 5.854100227356, - -27672, - -5.7063999176025, - -75974, - 13620, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -93.662498474121 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -244.98072814941 ] }, "sm_gibbs_energy": { "values": [ - -721077 - ], - "units": [ - "J/mol" + -853743.73771165 ] }, "sm_enthalpy": { "values": [ - -735965 - ], - "units": [ - "J/mol" + -949222 ] }, "sm_entropy_abs": { "values": [ - 115.05999755859 - ], - "units": [ - "J/(mol*K)" + -91.697120666504 ] }, "sm_volume": { "values": [ - 0.91585236787796 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_BaUO2(CO3)3-2 ", - "symbol": "BaUO2(CO3)3-2", - "formula": "BaU|6|O2(CO3)3-2", - "reaction": "BaUO2(CO3)3-2", + "name": "_rdc_CmCO3+ ", + "symbol": "CmCO3+", + "formula": "CmCO3+ ", + "formula_charge": 1, + "reaction": "CmCO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3946,22 +2659,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -880.90673828125 + -289.3330078125 ] }, "sm_gibbs_energy": { "values": [ - -3249631.5613853 + -1169034.025062 ] }, "sm_enthalpy": { "values": [ - -3582593 + -1290311 ] }, "sm_entropy_abs": { "values": [ - 272.08703613281 + -87.840065002441 ] }, "sm_volume": { @@ -3971,10 +2684,11 @@ } }, { - "name": "BO2- ( + 2 H2O = B(OH)4- )", - "symbol": "BO2-", - "formula": "BO2-", - "formula_charge": -1, + "name": "_rdc_CmF+2 ", + "symbol": "CmF+2", + "formula": "CmF+2 ", + "formula_charge": 2, + "reaction": "CmF+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -3983,94 +2697,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.22427999973297, - 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"TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.52689987421036, - 659.40002441406, - 4.7449998855591, - -31430, - -3.7999999523163, - -68109.9765625, - 138580, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -126.6311340332 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -226.23994445801 ] }, "sm_gibbs_energy": { "values": [ - -104056 - ], - "units": [ - "J/mol" + -1191996.332594 ] }, "sm_enthalpy": { "values": [ - -121528 - ], - "units": [ - "J/mol" + -1285784 ] }, "sm_entropy_abs": { "values": [ - 82.843002319336 - ], - "units": [ - "J/(mol*K)" + -106.31977081299 ] }, "sm_volume": { "values": [ - 2.4428963661194 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_CN- ", - "symbol": "CN-", - "formula": "C|-1|N|0|-", - "reaction": "CN-", + "name": "_rdc_CmH2PO4+2 ", + "symbol": "CmH2PO4+2", + "formula": "CmH2PO4+2", + "formula_charge": 2, + "reaction": "CmH2PO4+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4177,22 +2779,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 0 + -28.730281829834 ] }, "sm_gibbs_energy": { "values": [ - 166941.0671049 + -1742817.8149074 ] }, "sm_enthalpy": { "values": [ - 147350 + -1911388 ] }, "sm_entropy_abs": { "values": [ - 101.21089935303 + -43.191398620605 ] }, "sm_volume": { @@ -4202,10 +2804,11 @@ } }, { - "name": "CH4 aq", - "symbol": "CH4@", - "formula": "C|-4|H4@", - "formula_charge": 0, + "name": "_rdc_CmHCO3+2 ", + "symbol": "CmHCO3+2", + "formula": "CmHCO3+2 ", + "formula_charge": 2, + "reaction": "CmHCO3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4214,94 +2817,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.67616999149322, - 872.78997802734, - 2.3211998939514, - -31397, - 42.094100952148, - 104707, - -31790, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 277.26419067383 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -34.848838806152 ] }, "sm_gibbs_energy": { "values": [ - -34354 - ], - "units": [ - "J/mol" + -1200022.6191104 ] }, "sm_enthalpy": { "values": [ - -87806 - ], - "units": [ - "J/mol" + -1305010.0042674 ] }, "sm_entropy_abs": { "values": [ - 87.821998596191 - ], - "units": [ - "J/(mol*K)" + -33.200916290283 ] }, "sm_volume": { "values": [ - 3.739798784256 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "CaHCO3+", - "symbol": "Ca(HCO3)+", - "formula": "Ca(HCO3)+", - "formula_charge": 1, + "name": "_rdc_CmHSiO3+2 ( + H2O = CmSiO(OH)3+2 ) ", + "symbol": "CmHSiO3+2", + "formula": "CmHSiO3+2", + "formula_charge": 2, + "reaction": "CmHSiO3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4310,94 +2857,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.370600014925, - 126.69999694824, - 5.2519998550415, - -28310, - 41.72200012207, - 83360.0078125, - 30800, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 233.6999206543 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -87.199951171875 ] }, "sm_gibbs_energy": { "values": [ - -1146041 - ], - "units": [ - "J/mol" + -1656220.8392651 ] }, "sm_enthalpy": { "values": [ - -1231942 - ], - "units": [ - "J/mol" + -1743880 ] }, "sm_entropy_abs": { "values": [ - 66.944000244141 - ], - "units": [ - "J/(mol*K)" + 37.986877441406 ] }, "sm_volume": { "values": [ - 1.3329811096191 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "CaHSiO3+ ( + H2O = CaSiO(OH)3+ )", - "symbol": "Ca(HSiO3)+", - "formula": "Ca(HSiO3)+", - "formula_charge": 1, + "name": "_rdc_CmNO3+2 ", + "symbol": "CmNO3+2", + "formula": "CmNO3+2", + "formula_charge": 2, + "reaction": "CmNO3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4406,94 +2897,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.1064700037241, - -517.86999511719, - 7.7785000801086, - -25649, - 30.804800033569, - 36619, - 58310.00390625, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 137.79571533203 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -66.802398681641 ] }, "sm_gibbs_energy": { "values": [ - -1574238 - ], - "units": [ - "J/mol" + -713884.38471569 ] }, "sm_enthalpy": { "values": [ - -1686477.756829 - ], - "units": [ - "J/mol" + -821889 ] }, "sm_entropy_abs": { "values": [ - -8.3260002136231 - ], - "units": [ - "J/(mol*K)" + -18.595325469971 ] }, "sm_volume": { "values": [ - -0.67365503311157 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "CaOH+", - "symbol": "CaOH+", - "formula": "Ca(OH)+", - "formula_charge": 1, + "name": "_rdc_CmOH+2 ", + "symbol": "CmOH+2", + "formula": "CmOH+2", + "formula_charge": 2, + "reaction": "CmOH+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4502,94 +2937,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.27243000268936, - -113.0299987793, - 6.1957998275757, - -27322, - 11.128600120544, - -27493, - 44960, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 6.0492053031921 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -717024 - ], - "units": [ - "J/mol" + -791472.78619182 ] }, "sm_enthalpy": { "values": [ - -751649 - ], - "units": [ - "J/mol" + -900881 ] }, "sm_entropy_abs": { "values": [ - 28.032800674439 - ], - "units": [ - "J/(mol*K)" + -258.92004394531 ] }, "sm_volume": { "values": [ - 0.57624769210815 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Ca+2", - "symbol": "Ca+2", - "formula": "Ca+2", + "name": "_rdc_CmSCN+2 ", + "symbol": "CmSCN+2", + "formula": "CmS|0|C|0|N|-1|+2", "formula_charge": 2, + "reaction": "CmSCN+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4598,94 +2977,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.019470000639558, - -725.20001220703, - 5.2965998649597, - -24792, - 9, - -25220, - 123660, - 0.98999989032745 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -30.922515869141 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -39.69161605835 ] }, "sm_gibbs_energy": { "values": [ - -552790 - ], - "units": [ - "J/mol" + -510108.14345476 ] }, "sm_enthalpy": { "values": [ - -543069 - ], - "units": [ - "J/mol" + -538600 ] }, "sm_entropy_abs": { "values": [ - -56.484001159668 - ], - "units": [ - "J/(mol*K)" + -22.099649429321 ] }, "sm_volume": { "values": [ - -1.8438742160797 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_Ca2Am(OH)4+3 ", - "symbol": "Ca2Am(OH)4+3", - "formula": "Ca2Am(OH)4+3", - "reaction": "Ca2Am(OH)4+3", + "name": "_rdc_CmSO4+ ", + "symbol": "CmSO4+", + "formula": "CmSO4+", + "formula_charge": 1, + "reaction": "CmSO4+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4696,22 +3019,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 90.804946899414 + -266.09072875977 ] }, "sm_gibbs_energy": { "values": [ - -2440670.8364493 + -1358683.2275166 ] }, "sm_enthalpy": { "values": [ - -2847436 + -1524697 ] }, "sm_entropy_abs": { "values": [ - -750.06506347656 + -108.99394226074 ] }, "sm_volume": { @@ -4721,10 +3044,11 @@ } }, { - "name": "_rdc_Ca2Cm(OH)4+3", - "symbol": "Ca2Cm(OH)4+3", - "formula": "Ca2Cm(OH)4+3", - "reaction": "Ca2Cm(OH)4+3", + "name": "_rdc_EuHSiO3+2 ( + H2O = EuSiO(OH)3+2 )", + "symbol": "EuHSiO3+2", + "formula": "EuHSiO3+2", + "formula_charge": 2, + "reaction": "EuHSiO3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4735,22 +3059,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 239.59707641602 + -239.3390045166 ] }, "sm_gibbs_energy": { "values": [ - -2437360.5252638 + -1635296.1504506 ] }, "sm_enthalpy": { "values": [ - -2844662 + -1735505 ] }, "sm_entropy_abs": { "values": [ - -736.46502685547 + 2.8746662139893 ] }, "sm_volume": { @@ -4760,10 +3084,11 @@ } }, { - "name": "_rdc_Ca2UO2(CO3)3 aq. ", - "symbol": "Ca2UO2(CO3)3@", - "formula": "Ca2U|6|O2(CO3)3@", - "reaction": "Ca2UO2(CO3)3@", + "name": "_rdc_Fe2(OH)2+4", + "symbol": "Fe2(OH)2+4", + "formula": "Fe|3|2(OH)2+4", + "formula_charge": 4, + "reaction": "Fe2(OH)2+4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4774,22 +3099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -891.77264404297 + -2.7064971923828 ] }, "sm_gibbs_energy": { "values": [ - -3808927.9881439 + -491897.27600875 ] }, "sm_enthalpy": { "values": [ - -4131170 + -614440 ] }, "sm_entropy_abs": { "values": [ - 198.1240234375 + -281.97436523438 ] }, "sm_volume": { @@ -4799,10 +3124,11 @@ } }, { - "name": "_rdc_Ca2Zr(OH)6+2 ", - "symbol": "Ca2Zr(OH)6+2", - "formula": "Ca2Zr(OH)6+2 ", - "reaction": "Ca2Zr(OH)6+2", + "name": "_rdc_Fe3(OH)4+5", + "symbol": "Fe3(OH)4+5", + "formula": "Fe|3|3(OH)4+5", + "formula_charge": 5, + "reaction": "Fe3(OH)4+5", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4813,22 +3139,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 378.99566650391 + 71.30078125 ] }, "sm_gibbs_energy": { "values": [ - -2957278.2501009 + -964326.33520512 ] }, "sm_enthalpy": { "values": [ - -3430325 + -1232436 ] }, "sm_entropy_abs": { "values": [ - -587.60400390625 + -472.43341064453 ] }, "sm_volume": { @@ -4838,10 +3164,11 @@ } }, { - "name": "_rdc_Ca3Am(OH)6+3 ", - "symbol": "Ca3Am(OH)6+3", - "formula": "Ca3Am(OH)6+3", - "reaction": "Ca3Am(OH)6+3", + "name": "_rdc_FeHSiO3+2 ( + H2O = FeSiO(OH)3+2 )", + "symbol": "FeHSiO3+2", + "formula": "Fe|3|HSiO3+2", + "formula_charge": 2, + "reaction": "FeHSiO3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4852,22 +3179,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 210.60348510742 + -163.91372680664 ] }, "sm_gibbs_energy": { "values": [ - -3333687.8487223 + -1087151.0177001 ] }, "sm_enthalpy": { "values": [ - -3962267 + -1194262 ] }, "sm_entropy_abs": { "values": [ - -1116.607421875 + -70.773788452148 ] }, "sm_volume": { @@ -4877,10 +3204,11 @@ } }, { - "name": "_rdc_Ca3Cm(OH)6+3", - "symbol": "Ca3Cm(OH)6+3", - "formula": "Ca3Cm(OH)6+3", - "reaction": "Ca3Cm(OH)6+3", + "name": "_rdc_FeSeO3+ ", + "symbol": "FeSeO3+", + "formula": "Fe|3|Se|4|O3+ ", + "formula_charge": 1, + "reaction": "FeSeO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4891,22 +3219,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 359.39562988281 + -332.25207519531 ] }, "sm_gibbs_energy": { "values": [ - -3330377.5375369 + -443219.66864491 ] }, "sm_enthalpy": { "values": [ - -3959493 + -556782 ] }, "sm_entropy_abs": { "values": [ - -1103.0074462891 + -69.033714294434 ] }, "sm_volume": { @@ -4916,10 +3244,11 @@ } }, { - "name": "_rdc_Ca3Zr(OH)6+4 ", - "symbol": "Ca3Zr(OH)6+4", - "formula": "Ca3Zr(OH)6+4 ", - "reaction": "Ca3Zr(OH)6+4", + "name": "_rdc_H2SeO3 ", + "symbol": "H2SeO3@", + "formula": "H2Se|4|O3@ ", + "formula_charge": 0, + "reaction": "H2SeO3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4930,22 +3259,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 348.07315063477 + -255.53828430176 ] }, "sm_gibbs_energy": { "values": [ - -3506643.4248823 + -425178.46234027 ] }, "sm_enthalpy": { "values": [ - -3973394 + -507200 ] }, "sm_entropy_abs": { "values": [ - -655.57495117188 + 205.49353027344 ] }, "sm_volume": { @@ -4955,10 +3284,11 @@ } }, { - "name": "_rdc_Ca4Pu(OH)8+4 ", - "symbol": "Ca4Pu(OH)8+4", - "formula": "Ca4Pu|4|(OH)8+4 ", - "reaction": "Ca4Pu(OH)8+4", + "name": "_rdc_HIO3@ ", + "symbol": "HIO3@", + "formula": "HI|5|O3@", + "formula_charge": 0, + "reaction": "HIO3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -4969,22 +3299,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 479.19415283203 + 0 ] }, "sm_gibbs_energy": { "values": [ - -4268686.058877 + -130837.93712038 ] }, "sm_enthalpy": { "values": [ - -4999224 + -126340 ] }, "sm_entropy_abs": { "values": [ - -1147.4211425781 + 446.20315551758 ] }, "sm_volume": { @@ -4994,10 +3324,11 @@ } }, { - "name": "_rdc_Ca4Th(OH)8+4 ", - "symbol": "Ca4Th(OH)8+4", - "formula": "Ca4Th(OH)8+4 ", - "reaction": "Ca4Th(OH)8+4", + "name": "_rdc_HP2O7-3 ", + "symbol": "HP2O7-3", + "formula": "HP2O7-3", + "formula_charge": -3, + "reaction": "HP2O7-3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5008,22 +3339,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 479.94946289062 + -560.35260009766 ] }, "sm_gibbs_energy": { "values": [ - -4457446.1772697 + -1975402.3326059 ] }, "sm_enthalpy": { "values": [ - -5227846 + -2298411 ] }, "sm_entropy_abs": { "values": [ - -1283.7917480469 + -21.806350708008 ] }, "sm_volume": { @@ -5033,10 +3364,11 @@ } }, { - "name": "_rdc_CaAm(OH)3+2 ", - "symbol": "CaAm(OH)3+2", - "formula": "CaAm(OH)3+2 ", - "reaction": "CaAm(OH)3+2", + "name": "_rdc_HSe- ", + "symbol": "HSe-", + "formula": "HSe|-2|- ", + "formula_charge": -1, + "reaction": "HSe-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5047,22 +3379,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 46.36693572998 + 0 ] }, "sm_gibbs_energy": { "values": [ - -1712915.4945864 + 43475.961819095 ] }, "sm_enthalpy": { "values": [ - -2018486 + 14300 ] }, "sm_entropy_abs": { "values": [ - -554.82501220703 + 74.892265319824 ] }, "sm_volume": { @@ -5072,10 +3404,11 @@ } }, { - "name": "_rdc_CaCm(OH)3+2 ", - "symbol": "CaCm(OH)3+2", - "formula": "CaCm(OH)3+2", - "reaction": "CaCm(OH)3+2", + "name": "_rdc_HSeO3- ", + "symbol": "HSeO3-", + "formula": "HSe|4|O3- ", + "formula_charge": -1, + "reaction": "HSeO3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5086,22 +3419,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 195.15905761719 + -255.53828430176 ] }, "sm_gibbs_energy": { "values": [ - -1709605.183401 + -410109.23137861 ] }, "sm_enthalpy": { "values": [ - -2015712 + -507200 ] }, "sm_entropy_abs": { "values": [ - -541.22503662109 + 154.95108032227 ] }, "sm_volume": { @@ -5111,10 +3444,11 @@ } }, { - "name": "CaCO3 aq", - "symbol": "Ca(CO3)@", - "formula": "CaCO3@", + "name": "_rdc_MgSeO4 ", + "symbol": "MgSeO4@", + "formula": "MgSe|6|O4@", "formula_charge": 0, + "reaction": "MgSeO4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5123,94 +3457,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.039069999009371, - -873.25, - 9.1752996444702, - -24179, - -11.530900001526, - -90641, - -3800, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -123.86251068115 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 29.430118560791 ] }, "sm_gibbs_energy": { "values": [ - -1099176 - ], - "units": [ - "J/mol" + -906053.61891392 ] }, "sm_enthalpy": { "values": [ - -1201918 - ], - "units": [ - "J/mol" + -1069429 ] }, "sm_entropy_abs": { "values": [ - 10.460000038147 - ], - "units": [ - "J/(mol*K)" + -63.020362854004 ] }, "sm_volume": { "values": [ - -1.5648444890976 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "CaF+", - "symbol": "CaF+", - "formula": "CaF+", - "formula_charge": 1, + "name": "_rdc_MgSiO3 aq ( + H2O = MgSiO2(OH)2 aq )", + "symbol": "MgSiO3@", + "formula": "MgSiO3@", + "formula_charge": 0, + "reaction": "MgSiO3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5219,94 +3497,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.015680000185966, - -739.58001708984, - 8.6498985290527, - -24732, - 30.174299240112, - 30968, - 69110, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 126.23639678955 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -264.78555297852 ] }, "sm_gibbs_energy": { "values": [ - -839906 - ], - "units": [ - "J/mol" + -1425030.7469805 ] }, "sm_enthalpy": { "values": [ - -874283 - ], - "units": [ - "J/mol" + -1554541 ] }, "sm_entropy_abs": { "values": [ - -37.65599822998 - ], - "units": [ - "J/(mol*K)" + -75.172271728516 ] }, "sm_volume": { "values": [ - -1.3671432733536 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_CaSeO4 ", - "symbol": "CaSeO4@", - "formula": "CaSe|6|O4@ ", - "reaction": "CaSeO4@", + "name": "_rdc_MgUO2(CO3)3-2 ", + "symbol": "MgUO2(CO3)3-2", + "formula": "MgU|6|O2(CO3)3-2", + "formula_charge": -2, + "reaction": "MgUO2(CO3)3-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5317,22 +3539,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 20.169692993164 + -851.58966064453 ] }, "sm_gibbs_energy": { "values": [ - -1003717.0105077 + -3139580.9774277 ] }, "sm_enthalpy": { "values": [ - -1146569 + -3510961 ] }, "sm_entropy_abs": { "values": [ - 14.738670349121 + 113.47946166992 ] }, "sm_volume": { @@ -5342,10 +3564,11 @@ } }, { - "name": "_rdc_CaSiO3 aq ( + H2O = CaSiO2(OH)2 aq )", - "symbol": "CaSiO3@", - "formula": "CaSiO3@", - "reaction": "CaSiO3@", + "name": "_rdc_MnSeO4 ", + "symbol": "MnSeO4@", + "formula": "MnSe|6|O4@", + "formula_charge": 0, + "reaction": "MnSeO4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5356,22 +3579,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -274.04598999023 + 34.539489746094 ] }, "sm_gibbs_energy": { "values": [ - -1517556.9007465 + -683919.46858104 ] }, "sm_enthalpy": { "values": [ - -1631681 + -824828 ] }, "sm_entropy_abs": { "values": [ - -14.643615722656 + 11.673965454102 ] }, "sm_volume": { @@ -5381,11 +3604,12 @@ } }, { - "name": "CaSO4 aq", - "symbol": "Ca(SO4)@", - "formula": "CaSO4@", - "formula_charge": 0, - "aggregate_state": { + "name": "_rdc_NbO2+ ( + 2 H2O = Nb(OH)4+ ) ", + "symbol": "NbO2+", + "formula": "Nb|5|O2+", + "formula_charge": 1, + "reaction": "NbO2+", + "aggregate_state": { "4": "AS_AQUEOUS" }, "class_": { @@ -5393,94 +3617,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.24078999459743, - -189.91999816894, - 6.4895000457764, - -27004, - -8.4941997528076, - -81271, - -100, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -104.60063934326 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -246.64306640625 ] }, "sm_gibbs_energy": { "values": [ - -1310378 - ], - "units": [ - "J/mol" + -752365.65784532 ] }, "sm_enthalpy": { "values": [ - -1448430 - ], - "units": [ - "J/mol" + -782396 ] }, "sm_entropy_abs": { "values": [ - 20.920000076294 - ], - "units": [ - "J/(mol*K)" + 75.48999786377 ] }, "sm_volume": { "values": [ - 0.47006338834763 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_CaUO2(CO3)3-2 ", - "symbol": "CaUO2(CO3)3-2", - "formula": "CaU|6|O2(CO3)3-2", - "reaction": "CaUO2(CO3)3-2", + "name": "_rdc_Ni(CN)4-2 ", + "symbol": "Ni(CN)4-2", + "formula": "Ni(C|-1|N|0|)4-2 ", + "formula_charge": -2, + "reaction": "Ni(CN)4-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5491,22 +3659,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -860.85009765625 + -48.306720733643 ] }, "sm_gibbs_energy": { "values": [ - -3244493.5824008 + 449775.3990854 ] }, "sm_enthalpy": { "values": [ - -3588101 + 354729 ] }, "sm_entropy_abs": { "values": [ - 215.55249023438 + 248.08079528809 ] }, "sm_volume": { @@ -5516,10 +3684,11 @@ } }, { - "name": "_rdc_CaZr(OH)6 ", - "symbol": "CaZr(OH)6@", - "formula": "CaZr(OH)6@ ", - "reaction": "CaZr(OH)6@", + "name": "_rdc_Ni(CN)5-3 ", + "symbol": "Ni(CN)5-3", + "formula": "Ni(C|-1|N|0|)5-3 ", + "formula_charge": -3, + "reaction": "Ni(CN)5-3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5530,22 +3699,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 409.91818237305 + -48.306720733643 ] }, "sm_gibbs_energy": { "values": [ - -2393072.166039 + 626420.13764289 ] }, "sm_enthalpy": { "values": [ - -2887256 + 491679 ] }, "sm_entropy_abs": { "values": [ - -569.40972900391 + 281.86364746094 ] }, "sm_volume": { @@ -5555,10 +3724,11 @@ } }, { - "name": "Cl-", - "symbol": "Cl-", - "formula": "Cl-", - "formula_charge": -1, + "name": "_rdc_Ni(CO3)2-2 ", + "symbol": "Ni(CO3)2-2", + "formula": "Ni(CO3)2-2 ", + "formula_charge": -2, + "reaction": "Ni(CO3)2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5567,94 +3737,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.40319991111755, - 480.09991455078, - 5.563000202179, - -28470, - -4.4000000953674, - -57140, - 145600, - 1.8099999427795 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -122.49036407471 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -626.97271728516 ] }, "sm_gibbs_energy": { "values": [ - -131290 - ], - "units": [ - "J/mol" + -1135818.2521856 ] }, "sm_enthalpy": { "values": [ - -167111 - ], - "units": [ - "J/mol" + -1404593 ] }, "sm_entropy_abs": { "values": [ - 56.735038757324 - ], - "units": [ - "J/(mol*K)" + -113.99580383301 ] }, "sm_volume": { "values": [ - 1.7340893745422 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "ClO4- perchlorate ion (not in original NAGRA/PSI TDB)", - "symbol": "ClO4-", - "formula": "Cl|7|O4-", - "formula_charge": -1, + "name": "_rdc_Ni(HS)2 aq. ", + "symbol": "Ni(HS)2@", + "formula": "Ni(HS|-2|)2@ ", + "formula_charge": 0, + "reaction": "Ni(HS)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5663,94 +3777,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.81410998106003, - 1556.5400390625, - -7.8077001571655, - -34224, - 16.450000762939, - -65700, - 96990, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -24.003158569336 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -236.16072082519 ] }, "sm_gibbs_energy": { "values": [ - -8535.36 - ], - "units": [ - "J/mol" + -85027.266543366 ] }, "sm_enthalpy": { "values": [ - -129327 - ], - "units": [ - "J/mol" + -86405 ] }, "sm_entropy_abs": { "values": [ - 182.00399780273 - ], - "units": [ - "J/(mol*K)" + 220.03901672363 ] }, "sm_volume": { "values": [ - 4.3904204368591 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_Cm(CO3)2- ", - "symbol": "Cm(CO3)2-", - "formula": "Cm(CO3)2-", - "reaction": "Cm(CO3)2-", + "name": "_rdc_Ni(NH3)2+2 ", + "symbol": "Ni(NH3)2+2", + "formula": "Ni(N|-3|H3)2+2", + "formula_charge": 2, + "reaction": "Ni(NH3)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5761,22 +3819,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -578.666015625 + 105.47927856445 ] }, "sm_gibbs_energy": { "values": [ - -1724985.4310136 + -126915.40595158 ] }, "sm_enthalpy": { "values": [ - -1965622 + -217031 ] }, "sm_entropy_abs": { "values": [ - -44.029220581055 + 180.58683776856 ] }, "sm_volume": { @@ -5786,10 +3844,11 @@ } }, { - "name": "_rdc_Cm(CO3)3-3 ", - "symbol": "Cm(CO3)3-3", - "formula": "Cm(CO3)3-3", - "reaction": "Cm(CO3)3-3", + "name": "_rdc_Ni(NH3)3+2 ", + "symbol": "Ni(NH3)3+2", + "formula": "Ni(N|-3|H3)3+2", + "formula_charge": 2, + "reaction": "Ni(NH3)3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5800,22 +3859,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -867.9990234375 + 182.37226867676 ] }, "sm_gibbs_energy": { "values": [ - -2264954.3192785 + -162718.27320107 ] }, "sm_enthalpy": { "values": [ - -2640933 + -298561 ] }, "sm_entropy_abs": { "values": [ - -53.823997497559 + 319.04061889648 ] }, "sm_volume": { @@ -5825,10 +3884,11 @@ } }, { - "name": "_rdc_Cm(OH)2+ ", - "symbol": "Cm(OH)2+", - "formula": "Cm(OH)2+ ", - "reaction": "Cm(OH)2+", + "name": "_rdc_Ni(NH3)4+2 ", + "symbol": "Ni(NH3)4+2", + "formula": "Ni(N|-3|H3)4+2", + "formula_charge": 2, + "reaction": "Ni(NH3)4+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5839,22 +3899,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 150.72105407715 + 259.26525878906 ] }, "sm_gibbs_energy": { "values": [ - -983562.25414744 + -195667.1194351 ] }, "sm_enthalpy": { "values": [ - -1186762 + -380091 ] }, "sm_entropy_abs": { "values": [ - -340.24151611328 + 447.92199707031 ] }, "sm_volume": { @@ -5864,10 +3924,11 @@ } }, { - "name": "_rdc_Cm(OH)3 aq. ", - "symbol": "Cm(OH)3@", - "formula": "Cm(OH)3@", - "reaction": "Cm(OH)3@", + "name": "_rdc_Ni(NH3)5+2 ", + "symbol": "Ni(NH3)5+2", + "formula": "Ni(N|-3|H3)5+2", + "formula_charge": 2, + "reaction": "Ni(NH3)5+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5878,22 +3939,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 226.08157348633 + 336.15826416016 ] }, "sm_gibbs_energy": { "values": [ - -1157385.9876041 + -226332.74885675 ] }, "sm_enthalpy": { "values": [ - -1472643 + -461621 ] }, "sm_entropy_abs": { "values": [ - -482.82653808594 + 569.14538574219 ] }, "sm_volume": { @@ -5903,10 +3964,11 @@ } }, { - "name": "_rdc_Cm(SO4)2- ", - "symbol": "Cm(SO4)2-", - "formula": "Cm(SO4)2-", - "reaction": "Cm(SO4)2-", + "name": "_rdc_Ni(NH3)6+2 ", + "symbol": "Ni(NH3)6+2", + "formula": "Ni(N|-3|H3)6+2", + "formula_charge": 2, + "reaction": "Ni(NH3)6+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5917,22 +3979,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -532.18145751953 + 413.05126953125 ] }, "sm_gibbs_energy": { "values": [ - -2105425.444329 + -252431.94465366 ] }, "sm_enthalpy": { "values": [ - -2434394 + -543151 ] }, "sm_entropy_abs": { "values": [ - -82.507995605469 + 675.05291748047 ] }, "sm_volume": { @@ -5942,10 +4004,11 @@ } }, { - "name": "Cm+3 ", - "symbol": "Cm+3", - "formula": "Cm+3", - "formula_charge": 3, + "name": "_rdc_Ni(OH)2 aq. ", + "symbol": "Ni(OH)2@", + "formula": "Ni(OH)2@", + "formula_charge": 0, + "reaction": "Ni(OH)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -5954,70 +4017,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 102.4143371582 ] }, "sm_gibbs_energy": { "values": [ - -595387.68881455 - ], - "units": [ - "J/mol" + -417227.24344319 ] }, "sm_enthalpy": { "values": [ - -615000 - ], - "units": [ - "J/mol" + -535733 ] }, "sm_entropy_abs": { "values": [ - -191 - ], - "units": [ - "J/(mol*K)" + -31.767135620117 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_CmCl+2 ", - "symbol": "CmCl+2", - "formula": "CmCl+2", - "reaction": "CmCl+2", + "name": "_rdc_Ni(OH)3- ", + "symbol": "Ni(OH)3-", + "formula": "Ni(OH)3-", + "formula_charge": -1, + "reaction": "Ni(OH)3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6028,22 +4059,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -122.49036407471 + 177.77485656738 ] }, "sm_gibbs_energy": { "values": [ - -728047.61890197 + -590480.17269673 ] }, "sm_enthalpy": { "values": [ - -782111 + -790414 ] }, "sm_entropy_abs": { "values": [ - -129.6701965332 + -71.62133026123 ] }, "sm_volume": { @@ -6053,10 +4084,11 @@ } }, { - "name": "_rdc_CmCl2+ ", - "symbol": "CmCl2+", - "formula": "CmCl2+", - "reaction": "CmCl2+", + "name": "_rdc_Ni(SCN)2 aq. ", + "symbol": "Ni(SCN)2@", + "formula": "Ni(S|0|C|-1|N|0|)2@", + "formula_charge": 0, + "reaction": "Ni(SCN)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6067,22 +4099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -244.98072814941 + -127.68995666504 ] }, "sm_gibbs_energy": { "values": [ - -853743.73771165 + 124439.36693679 ] }, "sm_enthalpy": { "values": [ - -949222 + 77829 ] }, "sm_entropy_abs": { "values": [ - -91.697120666504 + 140.2223815918 ] }, "sm_volume": { @@ -6092,10 +4124,11 @@ } }, { - "name": "_rdc_CmCO3+ ", - "symbol": "CmCO3+", - "formula": "CmCO3+ ", - "reaction": "CmCO3+", + "name": "_rdc_Ni(SCN)3 aq. ", + "symbol": "Ni(SCN)3-", + "formula": "Ni(S|0|C|-1|N|0|)3-", + "formula_charge": -1, + "reaction": "Ni(SCN)3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6106,22 +4139,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -289.3330078125 + -167.3815612793 ] }, "sm_gibbs_energy": { "values": [ - -1169034.025062 + 215255.71306658 ] }, "sm_enthalpy": { "values": [ - -1290311 + 146229 ] }, "sm_entropy_abs": { "values": [ - -87.840065002441 + 263.72009277344 ] }, "sm_volume": { @@ -6131,10 +4164,11 @@ } }, { - "name": "_rdc_CmF+2 ", - "symbol": "CmF+2", - "formula": "CmF+2 ", - "reaction": "CmF+2", + "name": "_rdc_Ni(SeCN)2 ", + "symbol": "Ni(SeCN)2@", + "formula": "Ni(Se|0|C|-1|N|0|)2@", + "formula_charge": 0, + "reaction": "Ni(SeCN)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6145,22 +4179,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -113.119972229 + -48.306720733643 ] }, "sm_gibbs_energy": { "values": [ - -896546.03171972 + 213807.98585071 ] }, "sm_enthalpy": { "values": [ - -950392 + 193229 ] }, "sm_entropy_abs": { "values": [ - -139.08746337891 + 248.11605834961 ] }, "sm_volume": { @@ -6170,10 +4204,11 @@ } }, { - "name": "_rdc_CmF2+ ", - "symbol": "CmF2+", - "formula": "CmF2+", - "reaction": "CmF2+", + "name": "_rdc_Ni2OH+3 ", + "symbol": "Ni2OH+3", + "formula": "Ni2OH+3 ", + "formula_charge": 3, + "reaction": "Ni2OH+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6184,22 +4219,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -226.23994445801 + -21.252914428711 ] }, "sm_gibbs_energy": { "values": [ - -1191996.332594 + -267889.7544721 ] }, "sm_enthalpy": { "values": [ - -1285784 + -347923 ] }, "sm_entropy_abs": { "values": [ - -106.31977081299 + -236.79724121094 ] }, "sm_volume": { @@ -6209,10 +4244,11 @@ } }, { - "name": "_rdc_CmH2PO4+2 ", - "symbol": "CmH2PO4+2", - "formula": "CmH2PO4+2", - "reaction": "CmH2PO4+2", + "name": "_rdc_Ni4(OH)4+4 ", + "symbol": "Ni4(OH)4+4", + "formula": "Ni4(OH)4+4 ", + "formula_charge": 4, + "reaction": "Ni4(OH)4+4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6223,22 +4259,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -28.730281829834 + 108.21522521973 ] }, "sm_gibbs_energy": { "values": [ - -1742817.8149074 + -974070.6833087 ] }, "sm_enthalpy": { "values": [ - -1911388 + -1169408 ] }, "sm_entropy_abs": { "values": [ - -43.191398620605 + -125.37964630127 ] }, "sm_volume": { @@ -6248,10 +4284,11 @@ } }, { - "name": "_rdc_CmHCO3+2 ", - "symbol": "CmHCO3+2", - "formula": "CmHCO3+2 ", - "reaction": "CmHCO3+2", + "name": "_rdc_NiCl+ ", + "symbol": "NiCl+", + "formula": "NiCl+ ", + "formula_charge": 1, + "reaction": "NiCl+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6262,22 +4299,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -34.848838806152 + -170.79708862305 ] }, "sm_gibbs_energy": { "values": [ - -1200022.6191104 + -177352.64336248 ] }, "sm_enthalpy": { "values": [ - -1305010.0042674 + -221082 ] }, "sm_entropy_abs": { "values": [ - -33.200916290283 + -70.600379943848 ] }, "sm_volume": { @@ -6287,36 +4324,37 @@ } }, { - "name": "_rdc_CmHSiO3+2 ( + H2O = CmSiO(OH)3+2 ) ", - "symbol": "CmHSiO3+2", - "formula": "CmHSiO3+2", - "reaction": "CmHSiO3+2", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { + "name": "_rdc_NiCO3 aq. ", + "symbol": "NiCO3@", + "formula": "NiCO3@", + "formula_charge": 0, + "reaction": "NiCO3@", + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { "2": "SC_AQSOLUTE" }, "Tst": 298.15, "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -87.199951171875 + -337.63973999023 ] }, "sm_gibbs_energy": { "values": [ - -1656220.8392651 + -597561.77652992 ] }, "sm_enthalpy": { "values": [ - -1743880 + -729282 ] }, "sm_entropy_abs": { "values": [ - 37.986877441406 + -98.457565307617 ] }, "sm_volume": { @@ -6326,10 +4364,11 @@ } }, { - "name": "_rdc_CmNO3+2 ", - "symbol": "CmNO3+2", - "formula": "CmNO3+2", - "reaction": "CmNO3+2", + "name": "_rdc_NiF+ ", + "symbol": "NiF+", + "formula": "NiF+ ", + "formula_charge": 1, + "reaction": "NiF+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6340,22 +4379,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -66.802398681641 + -161.42669677734 ] }, "sm_gibbs_energy": { "values": [ - -713884.38471569 + -335519.50010424 ] }, "sm_enthalpy": { "values": [ - -821889 + -379863 ] }, "sm_entropy_abs": { "values": [ - -18.595325469971 + -82.806686401367 ] }, "sm_volume": { @@ -6365,10 +4404,11 @@ } }, { - "name": "_rdc_CmOH+2 ", - "symbol": "CmOH+2", - "formula": "CmOH+2", - "reaction": "CmOH+2", + "name": "_rdc_NiHAsO4 aq ", + "symbol": "NiHAsO4@", + "formula": "NiHAs|5|O4@ ", + "formula_charge": 0, + "reaction": "NiHAsO4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6379,22 +4419,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 75.360527038574 + -245.6650390625 ] }, "sm_gibbs_energy": { "values": [ - -791472.78619182 + -776744.32188971 ] }, "sm_enthalpy": { "values": [ - -900881 + -960295 ] }, "sm_entropy_abs": { "values": [ - -258.92004394531 + -75.020889282227 ] }, "sm_volume": { @@ -6404,10 +4444,11 @@ } }, { - "name": "_rdc_CmSCN+2 ", - "symbol": "CmSCN+2", - "formula": "CmS|0|C|0|N|-1|+2", - "reaction": "CmSCN+2", + "name": "_rdc_NiHCO3+ ", + "symbol": "NiHCO3+", + "formula": "NiHCO3+ ", + "formula_charge": 1, + "reaction": "NiHCO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6418,22 +4459,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -39.69161605835 + -83.155563354492 ] }, "sm_gibbs_energy": { "values": [ - -510108.14345476 + -638254.04203093 ] }, "sm_enthalpy": { "values": [ - -538600 + -743981.00426741 ] }, "sm_entropy_abs": { "values": [ - -22.099649429321 + -11.27214050293 ] }, "sm_volume": { @@ -6443,10 +4484,11 @@ } }, { - "name": "_rdc_CmSO4+ ", - "symbol": "CmSO4+", - "formula": "CmSO4+", - "reaction": "CmSO4+", + "name": "_rdc_NiHPO4 aq. ", + "symbol": "NiHPO4@", + "formula": "NiHP|5|O4@ ", + "formula_charge": 0, + "reaction": "NiHPO4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6457,22 +4499,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -266.09072875977 + -290.80276489258 ] }, "sm_gibbs_energy": { "values": [ - -1358683.2275166 + -1152155.5281943 ] }, "sm_enthalpy": { "values": [ - -1524697 + -1346117 ] }, "sm_entropy_abs": { "values": [ - -108.99394226074 + -103.94715881348 ] }, "sm_volume": { @@ -6482,10 +4524,11 @@ } }, { - "name": "CO2 aq", - "symbol": "CO2@", - "formula": "CO2@", - "formula_charge": 0, + "name": "_rdc_NiHP2O7- ", + "symbol": "NiHP2O7-", + "formula": "NiHP2O7-", + "formula_charge": -1, + "reaction": "NiHP2O7-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -6494,94 +4537,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.6246600151062, - 747.10998535156, - 2.813600063324, - -30879, - 40.032501220703, - 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", + "symbol": "Np(OH)3@", + "formula": "Np|3|(OH)3@", + "formula_charge": 0, + "reaction": "Np(OH)3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -7838,94 +5097,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.27458000183106, - -107.43000030518, - 6.1662998199463, - -27345, - -30.641500473023, - -172120, - 43220, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -291.01983642578 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 226.08157348633 ] }, "sm_gibbs_energy": { "values": [ - -725455 - ], - "units": [ - "J/mol" + -1077181.5156019 ] }, "sm_enthalpy": { "values": [ - -750141.35092861 - ], - "units": [ - "J/mol" + -1384843 ] }, "sm_entropy_abs": { "values": [ - 32.216800689697 - ], - "units": [ - "J/(mol*K)" + -477.76858520508 ] }, "sm_volume": { "values": [ - 0.59679442644119 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "EuO2- ( + 2 H2O = Eu(OH)4- )", - "symbol": "EuO2-", - "formula": "Eu|3|O2-", + "name": "_rdc_Np(SO4)2- ", + "symbol": "Np(SO4)2-", + "formula": "Np|3|(SO4)2-", "formula_charge": -1, + "reaction": "Np(SO4)2-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -7934,94 +5137,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.48467999696732, - 405.40991210938, - 4.1547999382019, - -29465, - -42.32490158081, - -235471, - 114240, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -420.83694458008 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -532.18145751953 ] }, "sm_gibbs_energy": { "values": [ - 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"cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -495.14779663086 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -122.49036407471 ] }, "sm_gibbs_energy": { "values": [ - -913549 - ], - "units": [ - "J/mol" + -645559.93008742 ] }, "sm_enthalpy": { "values": [ - -964494 - ], - "units": [ - "J/mol" + -694311 ] }, "sm_entropy_abs": { "values": [ - 177.40159606934 - ], - "units": [ - "J/(mol*K)" + -132.27020263672 ] }, "sm_volume": { "values": [ - 2.3059065341949 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_EuHSiO3+2 ( + H2O = EuSiO(OH)3+2 )", - "symbol": "EuHSiO3+2", - "formula": "EuHSiO3+2", - "reaction": "EuHSiO3+2", + "name": "_rdc_NpCl2+ ", + "symbol": "NpCl2+", + "formula": "Np|3|Cl2+", + "formula_charge": 1, + "reaction": "NpCl2+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8128,22 +5219,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -239.3390045166 + -244.98072814941 ] }, "sm_gibbs_energy": { "values": [ - -1635296.1504506 + -771256.04889711 ] }, "sm_enthalpy": { "values": [ - -1735505 + -861422 ] }, "sm_entropy_abs": { "values": [ - 2.8746662139893 + -94.29712677002 ] }, "sm_volume": { @@ -8153,10 +5244,11 @@ } }, { - "name": "F-", - "symbol": "F-", - "formula": "F-", - "formula_charge": -1, + "name": "_rdc_NpCO3+ ", + "symbol": "NpCO3+", + "formula": "Np|3|CO3+", + "formula_charge": 1, + "reaction": "NpCO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8165,94 +5257,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.06870000064373, - 135.88000488281, - 7.6033000946045, - -28352, - 4.460000038147, - -74879.9765625, - 178700, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -113.119972229 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -289.3330078125 ] }, "sm_gibbs_energy": { "values": [ - -281751 - ], - "units": [ - "J/mol" + -1086546.3362475 ] }, "sm_enthalpy": { "values": [ - -335392 - ], - "units": [ - "J/mol" + -1202511 ] }, "sm_entropy_abs": { "values": [ - -13.180000305176 - ], - "units": [ - "J/(mol*K)" + -90.440071105957 ] }, "sm_volume": { "values": [ - -0.18665625154972 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeSO4 aq", - "symbol": "Fe(SO4)@", - "formula": "Fe(SO4)@", - "formula_charge": 0, + "name": "_rdc_NpF+2 ", + "symbol": "NpF+2", + "formula": "Np|3|F+2", + "formula_charge": 2, + "reaction": "NpF+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8261,94 +5297,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.19794000685215, - -294.54000854492, - 6.9007000923157, - -26572, - -8.4130992889404, - -79804, - -3800, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -101.60369110107 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -113.119972229 ] }, "sm_gibbs_energy": { "values": [ - -848806 - ], - "units": [ - "J/mol" + -814058.34290518 ] }, "sm_enthalpy": { "values": [ - -993856 - ], - "units": [ - "J/mol" + -862592 ] }, "sm_entropy_abs": { "values": [ - -16.861499786377 - ], - "units": [ - "J/(mol*K)" + -141.68746948242 ] }, "sm_volume": { "values": [ - 0.1671876013279 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Fe+2", - "symbol": "Fe+2", - "formula": "Fe+2", - "formula_charge": 2, + "name": "_rdc_NpF2+ ", + "symbol": "NpF2+", + "formula": "Np|3|F2+", + "formula_charge": 1, + "reaction": "NpF2+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8357,94 +5337,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.078670002520084, - -969.68988037109, - 9.5478973388672, - -23780, - 14.78600025177, - -46437, - 143820, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -32.437641143799 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -226.23994445801 ] }, "sm_gibbs_energy": { "values": [ - -91504 - ], - "units": [ - "J/mol" + -1109508.6437794 ] }, "sm_enthalpy": { "values": [ - -92236 - ], - "units": [ - "J/mol" + -1197984 ] }, "sm_entropy_abs": { "values": [ - -105.85500335693 - ], - "units": [ - "J/(mol*K)" + -108.9197769165 ] }, "sm_volume": { "values": [ - -2.2640464305878 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeF+", - "symbol": "FeF+", - "formula": "Fe|2|F+", - "formula_charge": 1, + "name": "_rdc_NpHSiO3+2 ( + H2O = NpSiO(OH)3+2 ) ", + "symbol": "NpHSiO3+2", + "formula": "Np|3|HSiO3+2", + "formula_charge": 2, + "reaction": "NpHSiO3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8453,94 +5377,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.042339999228716, - -881.23999023438, - 9.2066974639893, - -24146, - 26.378499984741, - 12102, - 86830, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 87.559967041016 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -87.199951171875 ] }, "sm_gibbs_energy": { "values": [ - -378963 - ], - "units": [ - "J/mol" + -1573733.1504506 ] }, "sm_enthalpy": { "values": [ - -423943 - ], - "units": [ - "J/mol" + -1656880 ] }, "sm_entropy_abs": { "values": [ - -87.529296875 - ], - "units": [ - "J/(mol*K)" + 32.703659057617 ] }, "sm_volume": { "values": [ - -1.8403141498566 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeOH+2", - "symbol": "FeOH+2", - "formula": "Fe|3|(OH)+2", + "name": "_rdc_NpOH+2", + "symbol": "Np(OH)+2", + "formula": "Np|3|OH+2", "formula_charge": 2, + "reaction": "Np(OH)+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8549,94 +5417,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.11562000215054, - -1060.0899658203, - 9.9076995849609, - -23407, - 14.610199928284, - -47048, - 143820, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -33.692680358887 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -241868 - ], - "units": [ - "J/mol" + -711268.31418965 ] }, "sm_enthalpy": { "values": [ - -292789 - ], - "units": [ - "J/mol" + -813081 ] }, "sm_entropy_abs": { "values": [ - -106.27400207519 - ], - "units": [ - "J/(mol*K)" + -253.86209106445 ] }, "sm_volume": { "values": [ - -2.5340509414673 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeSO4+", - "symbol": "Fe(SO4)+", - "formula": "Fe|3|(SO4)+", + "name": "_rdc_NpSO4+ ", + "symbol": "NpSO4+", + "formula": "Np|3|SO4+", "formula_charge": 1, + "reaction": "NpSO4+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8645,94 +5457,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.17836999893188, - -342.32000732422, - 7.0885000228882, - -26374, - -5.1340999603272, - -101600, - 99860, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -145.92825317383 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -266.09072875977 ] }, "sm_gibbs_energy": { "values": [ - -784705 - ], - "units": [ - "J/mol" + -1276195.5387021 ] }, "sm_enthalpy": { "values": [ - -942421 - ], - "units": [ - "J/mol" + -1436897 ] }, "sm_entropy_abs": { "values": [ - -124.68299865723 - ], - "units": [ - "J/(mol*K)" + -111.59394836426 ] }, "sm_volume": { "values": [ - -0.26354384422302 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Fe(SO4)2-", - "symbol": "Fe(SO4)2-", - "formula": "Fe|3|(SO4)2-", - "formula_charge": -1, + "name": "_rdc_Np(CO3)4-4", + "symbol": "Np(CO3)4-4", + "formula": "Np|4|(CO3)4-4", + "formula_charge": -4, + "reaction": "Np(CO3)4-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8741,94 +5497,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.66755998134613, - 852.15002441406, - 2.3936998844147, - -31312, - -5.4923000335693, - -133173, - 194570, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -210.37205505371 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -1157.33203125 ] }, "sm_gibbs_energy": { "values": [ - -1536813 - ], - "units": [ - "J/mol" + -2825770.8350033 ] }, "sm_enthalpy": { "values": [ - -1854377 - ], - "units": [ - "J/mol" + -3257244 ] }, "sm_entropy_abs": { "values": [ - -87.779998779297 - ], - "units": [ - "J/(mol*K)" + 118.33929443359 ] }, "sm_volume": { "values": [ - 3.0485315322876 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Fe+3", - "symbol": "Fe+3", - "formula": "Fe|3|+3", - "formula_charge": 3, + "name": "_rdc_Np(CO3)5-6", + "symbol": "Np(CO3)5-6", + "formula": "Np|4|(CO3)5-6", + "formula_charge": -6, + "reaction": "Np(CO3)5-6", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8837,94 +5537,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.24255999922752, - -1369.6099853516, - 11.114100456238, - -22127, - 19.045900344849, - -68233, - 258120, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -76.713775634766 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -1446.6650390625 ] }, "sm_gibbs_energy": { "values": [ - -17185 - ], - "units": [ - "J/mol" + -3347473.9887693 ] }, "sm_enthalpy": { "values": [ - -49582 - ], - "units": [ - "J/mol" + -3932555 ] }, "sm_entropy_abs": { "values": [ - -277.39898681641 - ], - "units": [ - "J/(mol*K)" + 47.280967712402 ] }, "sm_volume": { "values": [ - -3.7790267467499 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_Fe2(OH)2+4", - "symbol": "Fe2(OH)2+4", - "formula": "Fe|3|2(OH)2+4", - "reaction": "Fe2(OH)2+4", + "name": "_rdc_Np(OH)2+2", + "symbol": "Np(OH)2+2", + "formula": "Np|4|(OH)2+2", + "formula_charge": 2, + "reaction": "Np(OH)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8935,22 +5579,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -2.7064971923828 + 150.72105407715 ] }, "sm_gibbs_energy": { "values": [ - -491897.27600875 + -968163.81471083 ] }, "sm_enthalpy": { "values": [ - -614440 + -1127762 ] }, "sm_entropy_abs": { "values": [ - -281.97436523438 + -279.85330200195 ] }, "sm_volume": { @@ -8960,10 +5604,11 @@ } }, { - "name": "_rdc_Fe3(OH)4+5", - "symbol": "Fe3(OH)4+5", - "formula": "Fe|3|3(OH)4+5", - "reaction": "Fe3(OH)4+5", + "name": "_rdc_Np(OH)3+", + "symbol": "Np(OH)3+", + "formula": "Np|4|(OH)3+", + "formula_charge": 1, + "reaction": "Np(OH)3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -8974,22 +5619,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 71.30078125 + 226.08157348633 ] }, "sm_gibbs_energy": { "values": [ - -964326.33520512 + -1187366.4823134 ] }, "sm_enthalpy": { "values": [ - -1232436 + -1413643 ] }, "sm_entropy_abs": { "values": [ - -472.43341064453 + -270.23663330078 ] }, "sm_volume": { @@ -8999,10 +5644,11 @@ } }, { - "name": "FeCl+2", - "symbol": "FeCl+2", - "formula": "Fe|3|Cl+2", - "formula_charge": 2, + "name": "_rdc_Np(OH)4 aq", + "symbol": "Np(OH)4@", + "formula": "Np|4|(OH)4@", + "formula_charge": 0, + "reaction": "Np(OH)4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -9011,94 +5657,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.071639999747276, - -952.77001953125, - 9.4877996444702, - -23851, - 23.81489944458, - -23482, - 170130, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 14.827664375305 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 301.4421081543 ] }, "sm_gibbs_energy": { "values": [ - -156923 - ], - "units": [ - "J/mol" + -1393155.2511432 ] }, "sm_enthalpy": { "values": [ - -212666 - ], - "units": [ - "J/mol" + -1699524 ] }, "sm_entropy_abs": { "values": [ - -178.82400512695 - ], - "units": [ - "J/(mol*K)" + -305.61041259766 ] }, "sm_volume": { "values": [ - -2.2856574058533 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeCl2+", - "symbol": "FeCl2+", - "formula": "Fe|3|Cl2+", - "formula_charge": 1, + "name": "_rdc_Np(SCN)2+2 ", + "symbol": "Np(SCN)2+2", + "formula": "Np|4|(S|0|C|0|N|-1|)2+2", + "formula_charge": 2, + "reaction": "Np(SCN)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -9107,94 +5697,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.35609999299049, - 91.64998626709, - 5.3828001022339, - -28168, - 57.694000244141, - 115846, - 102760, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 300.71820068359 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -79.383232116699 ] }, "sm_gibbs_energy": { "values": [ - -291923 - ], - "units": [ - "J/mol" + -329802.97232683 ] }, "sm_enthalpy": { "values": [ - -385746 - ], - "units": [ - "J/mol" + -412200 ] }, "sm_entropy_abs": { "values": [ - 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0 - ], - "units": [ - "J/(mol*K)" + -119.07484436035 ] }, "sm_gibbs_energy": { "values": [ - -417505 - ], - "units": [ - "J/mol" + -241098.60174848 ] }, "sm_enthalpy": { "values": [ - -564385 - ], - "units": [ - "J/mol" + -339800 ] }, "sm_entropy_abs": { "values": [ - -131.06076049805 - ], - "units": [ - "J/(mol*K)" + 53.929225921631 ] }, "sm_volume": { "values": [ - 3.594076871872 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeF+2", - "symbol": "FeF+2", - "formula": "Fe|3|F+2", - "formula_charge": 2, + "name": "_rdc_Np(SO4)2 aq", + "symbol": "Np(SO4)2@", + "formula": "Np|4|(SO4)2@", + "formula_charge": 0, + "reaction": "Np(SO4)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -9299,94 +5777,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.34294000267982, - -1615.1999511719, - 12.091500282288, - -21112, - 23.980499267578, - -14787, - 144770, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 32.579803466797 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -532.18145751953 ] }, "sm_gibbs_energy": { "values": [ - -334326 - ], - "units": [ - "J/mol" + -2043791.8644418 ] }, "sm_enthalpy": { "values": [ - -365788 - ], - "units": [ - "J/mol" + -2319994 ] }, "sm_entropy_abs": { "values": [ - -107.52899932861 - ], - "units": [ - "J/(mol*K)" + 8.6192855834961 ] }, "sm_volume": { "values": [ - -4.1978764533997 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeF2+", - "symbol": "FeF2+", - "formula": "Fe|3|F2+", - "formula_charge": 1, + "name": "_rdc_NpCl+3", + "symbol": "NpCl+3", + "formula": "Np|4|Cl+3", + "formula_charge": 3, + "reaction": "NpCl+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -9395,94 +5817,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.33063998818397, - -1585.1800537109, - 11.97350025177, - -21236, - 23.568300247192, - 1949, - 88030, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 66.712303161621 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -122.49036407471 ] }, "sm_gibbs_energy": { "values": [ - -642333 - ], - "units": [ - "J/mol" + -631652.0630464 ] }, "sm_enthalpy": { "values": [ - -718031 - ], - "units": [ - "J/mol" + -723111 ] }, "sm_entropy_abs": { "values": [ - -89.161003112793 - ], - "units": [ - "J/(mol*K)" + -340.94766235352 ] }, "sm_volume": { "values": [ - -3.9505093097687 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeF3 aq", - "symbol": "FeF3@", - "formula": "Fe|3|F3@", - "formula_charge": 0, + "name": "_rdc_NpCO3(OH)3- ", + "symbol": "NpCO3(OH)3-", + "formula": "Np|4|CO3(OH)3-", + "formula_charge": -1, + "reaction": "NpCO3(OH)3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -9491,94 +5857,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.3265999853611, - -1575.3299560547, - 11.93480014801, - -21277, - 0.45289999246597, - -48988, - -3800, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -38.307670593262 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -63.251426696777 ] }, "sm_gibbs_energy": { "values": [ - -942349 - ], - "units": [ - "J/mol" + -1742747.0840619 ] }, "sm_enthalpy": { "values": [ - -1084276 - ], - "units": [ - "J/mol" + -2088954 ] }, "sm_entropy_abs": { "values": [ - -144.55700683594 - ], - "units": [ - "J/(mol*K)" + -228.34027099609 ] }, "sm_volume": { "values": [ - -3.6661138534546 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_FeHSiO3+2 ( + H2O = FeSiO(OH)3+2 )", - "symbol": "FeHSiO3+2", - "formula": "Fe|3|HSiO3+2", - "reaction": "FeHSiO3+2", + "name": "_rdc_NpF+3", + "symbol": "NpF+3", + "formula": "Np|4|F+3", + "formula_charge": 3, + "reaction": "NpF+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -9589,22 +5899,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -163.91372680664 + -113.119972229 ] }, "sm_gibbs_energy": { "values": [ - -1087151.0177001 + -824695.05659717 ] }, "sm_enthalpy": { "values": [ - -1194262 + -889892 ] }, "sm_entropy_abs": { "values": [ - -70.773788452148 + -263.01095581055 ] }, "sm_volume": { @@ -9614,10 +5924,11 @@ } }, { - "name": "FeHSO4+2", - "symbol": "Fe(HSO4)+2", - "formula": "Fe|3|HSO4+2", + "name": "_rdc_NpF2+2", + "symbol": "NpF2+2", + "formula": "Np|4|F2+2", "formula_charge": 2, + "reaction": "NpF2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -9626,94 +5937,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.28251001238823, - -88.039993286133, - 6.0890998840332, - -27426, - 83.831497192383, - 176994, - 195510, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 426.71362304688 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -226.23994445801 ] }, "sm_gibbs_energy": { "values": [ - -787148 - ], - "units": [ - "J/mol" + -1144918.2598857 ] }, "sm_enthalpy": { "values": [ - -981913 - ], - "units": [ - "J/mol" + -1226784 ] }, "sm_entropy_abs": { "values": [ - -248.94799804688 - ], - "units": [ - "J/(mol*K)" + -152.18559265137 ] }, "sm_volume": { "values": [ - 0.2319865822792 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeO+ ( + H2O = Fe(OH)2+ )", - "symbol": "FeO+", - "formula": "Fe|3|O+", - "formula_charge": 1, + "name": "_rdc_NpHSiO3+3 ( + H2O = NpSiO(OH)3+3 ) ", + "symbol": "NpHSiO3+3", + "formula": "Np|4|HSiO3+3", + "formula_charge": 3, + "reaction": "NpHSiO3+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -9722,94 +5977,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.37117999792099, - -1684.0799560547, - 12.359499931335, - -20827, - -15.398200035095, - -128325, - 71910, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -200.94187927246 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -87.199951171875 ] }, "sm_gibbs_energy": { "values": [ - -222004 - ], - "units": [ - "J/mol" + -1570328.0807465 ] }, "sm_enthalpy": { "values": [ - -255086 - ], - "units": [ - "J/mol" + -1700680 ] }, "sm_entropy_abs": { "values": [ - -46.442401885986 - ], - "units": [ - "J/(mol*K)" + -191.05749511719 ] }, "sm_volume": { "values": [ - -4.2020745277405 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeO2- ( + 2 H2O = Fe(OH)4- )", - "symbol": "FeO2-", - "formula": "Fe|3|O2-", - "formula_charge": -1, + "name": "_rdc_NpI+3 ", + "symbol": "NpI+3", + "formula": "Np|4|I+3", + "formula_charge": 3, + "reaction": "NpI+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -9818,94 +6017,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.23837000131607, - -196.02000427246, - 6.5181999206543, - -26979, - -13.320699691773, - -145028, - 146620, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -234.92835998535 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -117.56981658935 ] }, "sm_gibbs_energy": { "values": [ - -368258 - ], - "units": [ - "J/mol" + -552285.0630464 ] }, "sm_enthalpy": { "values": [ - -443815 - ], - "units": [ - "J/mol" + -612908 ] }, "sm_entropy_abs": { "values": [ - 44.350399017334 - ], - "units": [ - "J/(mol*K)" + -290.99069213867 ] }, "sm_volume": { "values": [ - 0.04515528306365 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeO2H aq ( + H2O = Fe(OH)3 aq)", - "symbol": "FeO2H@", - "formula": "Fe|3|O2H@", - "formula_charge": 0, + "name": "_rdc_NpNO3+3", + "symbol": "Np(NO3)+3", + "formula": "Np|4|NO3+3", + "formula_charge": 3, + "reaction": "Np(NO3)+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -9914,94 +6057,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.27401000261307, - -109.05000305176, - 6.1775999069214, - -27338, - -37.830001831055, - -182305, - -3000, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -312.13836669922 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -66.802398681641 ] }, "sm_gibbs_energy": { "values": [ - -419858 - ], - "units": [ - "J/mol" + -613550.27985877 ] }, "sm_enthalpy": { "values": [ - -480945 - ], - "units": [ - "J/mol" + -762889 ] }, "sm_entropy_abs": { "values": [ - 92.884803771973 - ], - "units": [ - "J/(mol*K)" + -243.08274841309 ] }, "sm_volume": { "values": [ - 0.72093236446381 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_FeSeO3+ ", - "symbol": "FeSeO3+", - "formula": "Fe|3|Se|4|O3+ ", - "reaction": "FeSeO3+", + "name": "_rdc_NpOH+3", + "symbol": "Np(OH)+3", + "formula": "Np|4|OH+3", + "formula_charge": 3, + "reaction": "Np(OH)+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -10012,22 +6099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 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"wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 86.491630554199 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -39.69161605835 ] }, "sm_gibbs_energy": { "values": [ - -223593 - ], - "units": [ - "J/mol" + -416224.1260928 ] }, "sm_enthalpy": { "values": [ - -258051 - ], - "units": [ - "J/mol" + -486600 ] }, "sm_entropy_abs": { "values": [ - -42.090999603271 - ], - "units": [ - "J/(mol*K)" + -248.43148803711 ] }, "sm_volume": { "values": [ - 0.084585458040237 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "FeCO3 aq", - "symbol": "Fe(CO3)@", - "formula": "FeCO3@", - "formula_charge": 0, + "name": "_rdc_NpSO4+2", + "symbol": "Np(SO4)+2", + "formula": "Np|4|S|6|O4+2", + "formula_charge": 2, + "reaction": "Np(SO4)+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -10145,94 +6177,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.060690000653267, - -926.03997802734, - 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"formula_charge": 1, + "name": "_rdc_NpO2(CO3)2OH-4", + "symbol": "NpO2(CO3)2OH-4", + "formula": "Np|5|O2(CO3)2OH-4", + "formula_charge": -4, + "reaction": "NpO2(CO3)2OH-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -10337,94 +6257,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.45329999923706, - 328.9700012207, - 4.4499998092651, - -29149, - 58.230499267578, - 134217, - 51210, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 338.23190307617 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -507.30548095703 ] }, "sm_gibbs_energy": { "values": [ - -853475 - ], - "units": [ - "J/mol" + -2170694.3772361 ] }, "sm_enthalpy": { "values": [ - -990454 - ], - "units": [ - "J/mol" + -2614703 ] }, "sm_entropy_abs": { "values": [ - 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], - "units": [ - "J/(mol*K)" + -871.9990234375 ] }, "sm_gibbs_energy": { "values": [ - -274461 - ], - "units": [ - "J/mol" + -2523140.2311701 ] }, "sm_enthalpy": { "values": [ - -325652 - ], - "units": [ - "J/mol" + -3017433 ] }, "sm_entropy_abs": { "values": [ - -41.840000152588 - ], - "units": [ - "J/(mol*K)" + -135.20864868164 ] }, "sm_volume": { "values": [ - -1.671288728714 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "H+", - "symbol": "H+", - "formula": "H+", - "formula_charge": 1, + "name": "_rdc_NpO2(OH) aq", + "symbol": "NpO2(OH)@", + "formula": "Np|5|O2(OH)@", + "formula_charge": 0, + "reaction": "NpO2(OH)@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -10531,50 +6339,36 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 + 71.360527038574 ] }, "sm_gibbs_energy": { "values": [ - 0 - ], - "errors": [ - 0 + -1080482.1250504 ] }, "sm_enthalpy": { "values": [ - 0 - ], - "errors": [ - 0 + -1199296.882554 ] }, "sm_entropy_abs": { "values": [ - 0 - ], - "errors": [ - 0 + 24.972995758057 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 ] } }, { - "name": "H2 aq", - "symbol": "H2@", - "formula": "H|0|2@", - "formula_charge": 0, + "name": "_rdc_NpO2(OH)2-", + "symbol": "NpO2(OH)2-", + "formula": "Np|5|O2(OH)2-", + "formula_charge": -1, + "reaction": "NpO2(OH)2-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -10583,94 +6377,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.51426988840103, - 477.57998657227, - 3.8729000091553, - -29764, - 27.625099182129, - 50930, - -20900, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 166.85211181641 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 146.72105407715 ] }, "sm_gibbs_energy": { "values": [ - 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"a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -1.9936850070953 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -293.3330078125 ] }, "sm_gibbs_energy": { "values": [ - -753194 - ], - "units": [ - "J/mol" + -1464093.8884734 ] }, "sm_enthalpy": { "values": [ - -909506 - ], - "units": [ - "J/mol" + -1653511 ] }, "sm_entropy_abs": { "values": [ - 117.15200042725 - ], - "units": [ - "J/(mol*K)" + -0.94046020507812 ] }, "sm_volume": { "values": [ - 3.3031771183014 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "H2PO4-", - "symbol": "H2PO4-", - "formula": "H2PO4-", - "formula_charge": -1, + "name": "_rdc_NpO2F aq", + "symbol": "NpO2F@", + "formula": "Np|5|O2F@", + "formula_charge": 0, + "reaction": "NpO2F@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -10775,94 +6457,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 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"TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.65096998214722, - 677.23999023438, - 5.9646000862122, - -30590, - 32.29999923706, - 47300, - -10000, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 179.17079162598 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -246.49603271484 ] }, "sm_gibbs_energy": { "values": [ - -27930 - ], - "units": [ - "J/mol" + -2013778.7239912 ] }, "sm_enthalpy": { "values": [ - -39025 - ], - "units": [ - "J/mol" + -2270346 ] }, "sm_entropy_abs": { "values": [ - 125.51999664307 - ], - "units": [ - "J/(mol*K)" + -22.894645690918 ] }, "sm_volume": { "values": [ - 3.4951255321503 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "H2Se aq", - "symbol": "H2Se@", - "formula": "H2Se|-2|@", + "name": "_rdc_NpO2HSiO3@ ( + H2O = NpO2SiO(OH)3 ) ", + "symbol": "NpO2HSiO3@", + "formula": "Np|5|O2HSiO3@", "formula_charge": 0, + "reaction": "NpO2HSiO3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -10967,79 +6537,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -91.199951171875 ] }, "sm_gibbs_energy": { "values": [ - 21500 - ], - "errors": [ - 2000 - ], - "units": [ - "J/mol" + -1962354.3042165 ] }, "sm_enthalpy": { "values": [ - 14300 - ], - "errors": [ - 2000 - ], - "units": [ - "J/mol" + -2122880 ] }, "sm_entropy_abs": { "values": [ - 148.60000610352 - ], - "errors": [ - 1 - ], - "units": [ - "J/(mol*K)" + 109.03406524658 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_H2SeO3 ", - "symbol": "H2SeO3@", - "formula": "H2Se|4|O3@ ", - "reaction": "H2SeO3@", + "name": "_rdc_NpO2IO3 ", + "symbol": "NpO2IO3@", + "formula": "Np|5|O2I|5|O3@", + "formula_charge": 0, + "reaction": "NpO2IO3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11050,22 +6579,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -255.53828430176 + -4 ] }, "sm_gibbs_energy": { "values": [ - -425178.46234027 + -1037322.0210155 ] }, "sm_enthalpy": { "values": [ - -507200 + -1104868 ] }, "sm_entropy_abs": { "values": [ - 205.49353027344 + 394.78942871094 ] }, "sm_volume": { @@ -11075,10 +6604,11 @@ } }, { - "name": "H3AsO4 aq", - "symbol": "H3AsO4@", - "formula": "H3As|5|O4@", + "name": "_rdc_NpO2SCN ", + "symbol": "NpO2SCN@", + "formula": "Np|5|O2S|0|C|0|N|-1|@", "formula_charge": 0, + "reaction": "NpO2SCN@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11087,94 +6617,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.79356998205185, - 1159.25, - 1.1990000009537, - -32581, - 18.280500411987, - 22209, - -32630, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 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-22000, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 98.647636413574 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -270.09072875977 ] }, "sm_gibbs_energy": { "values": [ - -1142522 - ], - "units": [ - "J/mol" + -1654770.5384936 ] }, "sm_enthalpy": { "values": [ - -1288145 - ], - "units": [ - "J/mol" + -1864697 ] }, "sm_entropy_abs": { "values": [ - 158.99200439453 - ], - "units": [ - "J/(mol*K)" + 59.164920806885 ] }, "sm_volume": { "values": [ - 4.8168292045593 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "HAsO2 aq ( + H2O = As(OH)3 aq )", - "symbol": "HAsO2@", - "formula": "HAs|3|O2@", - "formula_charge": 0, + "name": "_rdc_NpO2(CO3)2-2", + "symbol": "NpO2(CO3)2-2", + "formula": "Np|6|O2(CO3)2-2", + "formula_charge": -2, + "reaction": "NpO2(CO3)2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11279,94 +6697,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.55984002351761, - 589.13000488281, - 3.4279999732971, - -30224, - 6.7989997863769, - -24438, - -11580, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 12.083069801331 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -578.666015625 ] }, "sm_gibbs_energy": { "values": [ - -456561 - ], - "units": [ - "J/mol" + -1946160.854351 ] }, "sm_enthalpy": { "values": [ - -510124.71706581 - ], - "units": [ - "J/mol" + -2211322 ] }, "sm_entropy_abs": { "values": [ - 125.93840026856 - ], - "units": [ - "J/(mol*K)" + 123.87519073486 ] }, "sm_volume": { "values": [ - 2.8335886001587 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "HAsO4-2", - "symbol": "HAsO4-2", - "formula": "HAs|5|O4-2", - "formula_charge": -2, + "name": "_rdc_NpO2(CO3)3-4", + "symbol": "NpO2(CO3)3-4", + "formula": "Np|6|O2(CO3)3-4", + "formula_charge": -4, + "reaction": "NpO2(CO3)3-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11375,94 +6737,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.43994000554085, - 296.10998535156, - 4.5852999687195, - -29013, - 7.9907999038696, - -127102, - 321970, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -197.35832214356 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -867.9990234375 ] }, "sm_gibbs_energy": { "values": [ - -714585 - ], - "units": [ - "J/mol" + -2490410.7741392 ] }, "sm_enthalpy": { "values": [ - -906324 - ], - "units": [ - "J/mol" + -2928533 ] }, "sm_entropy_abs": { "values": [ - 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", - "symbol": "HCN@", - "formula": "HC|-1|N|0|@", - "formula_charge": 0, + "name": "_rdc_NpO2(HPO4)2-2", + "symbol": "NpO2(HPO4)2-2", + "formula": "Np|6|O2(HPO4)2-2", + "formula_charge": -2, + "reaction": "NpO2(HPO4)2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11471,70 +6777,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -484.99206542969 ] }, "sm_gibbs_energy": { "values": [ - 114370 - ], - "units": [ - "J/mol" + -3028406.3992939 ] }, "sm_enthalpy": { "values": [ - 103750 - ], - "units": [ - "J/mol" + -3444992 ] }, "sm_entropy_abs": { "values": [ - 131.30000305176 - ], - "units": [ - "J/(mol*K)" + 22.532234191894 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "HCO3-", - "symbol": "HCO3-", - "formula": "HCO3-", + "name": "_rdc_NpO2(OH)3-", + "symbol": "NpO2(OH)3-", + "formula": "Np|6|O2(OH)3-", "formula_charge": -1, + "reaction": "NpO2(OH)3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11543,94 +6817,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.75621002912521, - 115.05000305176, - 1.2345999479294, - -28266, - 12.939499855042, - -47579, - 127330, - 2.170000076294 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -34.848838806152 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 226.08157348633 ] }, "sm_gibbs_energy": { "values": [ - -586940 - ], - "units": [ - "J/mol" + -1393288.1593813 ] }, "sm_enthalpy": { "values": [ - -690010.00426741 - ], - "units": [ - "J/mol" + -1718343 ] }, "sm_entropy_abs": { "values": [ - 98.449996948242 - ], - "units": [ - "J/(mol*K)" + -265.52835083008 ] }, "sm_volume": { "values": [ - 2.4210896492004 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "HF aq", - "symbol": "HF@", - "formula": "HF@", - "formula_charge": 0, + "name": "_rdc_NpO2(OH)4-2", + "symbol": "NpO2(OH)4-2", + "formula": "Np|6|O2(OH)4-2", + "formula_charge": -2, + "reaction": "NpO2(OH)4-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11639,94 +6857,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.34753000736237, - 70.419982910156, - 5.4731998443603, - -28081, - 14.364700317383, - -1828, - -69.999977111816, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 58.574367523193 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 301.4421081543 ] }, "sm_gibbs_energy": { "values": [ - -299879 - ], - "units": [ - "J/mol" + -1561974.6550101 ] }, "sm_enthalpy": { "values": [ - -321524 - ], - "units": [ - "J/mol" + -2004222 ] }, "sm_entropy_abs": { "values": [ - 94.139999389648 - ], - "units": [ - "J/(mol*K)" + -425.34375 ] }, "sm_volume": { "values": [ - 1.2500545978546 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "HF2-", - "symbol": "HF2-", - "formula": "HF2-", - "formula_charge": -1, + "name": "_rdc_NpO2(SO4)2-2", + "symbol": "NpO2(SO4)2-2", + "formula": "Np|6|O2(SO4)2-2", + "formula_charge": -2, + "reaction": "NpO2(SO4)2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11735,94 +6897,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.52262997627258, - 497.96990966797, - 3.792799949646, - -29849, - -1.3751000165939, - -97973.9765625, - 129340, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -138.35458374023 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -532.18145751953 ] }, "sm_gibbs_energy": { "values": [ - -584164 - ], - "units": [ - "J/mol" + -2311645.7975454 ] }, "sm_enthalpy": { "values": [ - -656020 - ], - "units": [ - "J/mol" + -2654094 ] }, "sm_entropy_abs": { "values": [ - 92.466377258301 - ], - "units": [ - "J/(mol*K)" + 122.44129943848 ] }, "sm_volume": { "values": [ - 2.1704614162445 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_HIO3@ ", - "symbol": "HIO3@", - "formula": "HI|5|O3@", - "reaction": "HIO3@", + "name": "_rdc_NpO2Cl+", + "symbol": "NpO2Cl+", + "formula": "Np|6|O2Cl+", + "formula_charge": 1, + "reaction": "NpO2Cl+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11833,22 +6939,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 0 + -122.49036407471 ] }, "sm_gibbs_energy": { "values": [ - -130837.93712038 + -929473.21681237 ] }, "sm_enthalpy": { "values": [ - -126340 + -1027809 ] }, "sm_entropy_abs": { "values": [ - 446.20315551758 + -28.007015228271 ] }, "sm_volume": { @@ -11858,10 +6964,11 @@ } }, { - "name": "_rdc_HP2O7-3 ", - "symbol": "HP2O7-3", - "formula": "HP2O7-3", - "reaction": "HP2O7-3", + "name": "_rdc_NpO2CO3 aq", + "symbol": "NpO2(CO3)@", + "formula": "Np|6|O2CO3@", + "formula_charge": 0, + "reaction": "NpO2(CO3)@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11872,22 +6979,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -560.35260009766 + -289.3330078125 ] }, "sm_gibbs_energy": { "values": [ - -1975402.3326059 + -1377080.9517283 ] }, "sm_enthalpy": { "values": [ - -2298411 + -1536011 ] }, "sm_entropy_abs": { "values": [ - -21.806350708008 + 36.031158447266 ] }, "sm_volume": { @@ -11897,10 +7004,11 @@ } }, { - "name": "HPO4-2", - "symbol": "HPO4-2", - "formula": "HPO4-2", - "formula_charge": -2, + "name": "_rdc_NpO2F+", + "symbol": "NpO2F+", + "formula": "Np|6|O2F+", + "formula_charge": 1, + "reaction": "NpO2F+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -11909,94 +7017,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.3631500005722, - 108.56999969482, - 5.3232998847961, - -28239, - 2.7356998920441, - -149103, - 333630, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -242.49603271484 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -113.119972229 ] }, "sm_gibbs_energy": { "values": [ - -1089140 - ], - "units": [ - "J/mol" + -1103736.7520814 ] }, "sm_enthalpy": { "values": [ - -1292146 - ], - "units": [ - "J/mol" + -1196090 ] }, "sm_entropy_abs": { "values": [ - -33.47200012207 - ], - "units": [ - "J/(mol*K)" + -18.087959289551 ] }, "sm_volume": { "values": [ - 0.43795201182365 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "HS-", - "symbol": "HS-", - "formula": "HS|-2|-", - "formula_charge": -1, + "name": "_rdc_NpO2F2 aq", + "symbol": "NpO2F2@", + "formula": "Np|6|O2F2@", + "formula_charge": 0, + "reaction": "NpO2F2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12005,94 +7057,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.50118988752365, - 497.98999023438, - 3.4765000343323, - -29849, - 3.420000076294, - -62700, - 144100, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -93.927001953125 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -226.23994445801 ] }, "sm_gibbs_energy": { "values": [ - 11969 - ], - "units": [ - "J/mol" + -1402783.1194351 ] }, "sm_enthalpy": { "values": [ - -16217 - ], - "units": [ - "J/mol" + -1531482 ] }, "sm_entropy_abs": { "values": [ - 68.198997497559 - ], - "units": [ - "J/(mol*K)" + 26.740989685059 ] }, "sm_volume": { "values": [ - 2.0209531784058 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "HSO3-", - "symbol": "HSO3-", - "formula": "HS|4|O3-", - "formula_charge": -1, + "name": "_rdc_NpO2H2PO4+", + "symbol": "NpO2(H2PO4)+", + "formula": "Np|6|O2H2PO4+", + "formula_charge": 1, + "reaction": "NpO2(H2PO4)+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12101,94 +7097,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.67014002799988, - 858.15991210938, - 2.3770999908447, - -31338, - 15.694899559021, - -33198, - 112330, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -5.3755111694336 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -28.730281829834 ] }, "sm_gibbs_energy": { "values": [ - -529098 - ], - "units": [ - "J/mol" + -1945156.6995427 ] }, "sm_enthalpy": { "values": [ - -627701 - ], - "units": [ - "J/mol" + -2157088 ] }, "sm_entropy_abs": { "values": [ - 139.74560546875 - ], - "units": [ - "J/(mol*K)" + 61.534957885742 ] }, "sm_volume": { "values": [ - 3.2956838607788 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "HSO4-", - "symbol": "HSO4-", - "formula": "HS|6|O4-", - "formula_charge": -1, + "name": "_rdc_NpO2HPO4 aq", + "symbol": "NpO2(HPO4)@", + "formula": "Np|6|O2HPO4@", + "formula_charge": 0, + "reaction": "NpO2(HPO4)@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12197,94 +7137,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.69788002967834, - 925.90002441406, - 2.1108000278473, - -31618, - 20.096099853516, - -19550, - 117480, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 22.680011749268 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -242.49603271484 ] }, "sm_gibbs_energy": { "values": [ - -755805 - ], - "units": [ - "J/mol" + -1920429.8605918 ] }, "sm_enthalpy": { "values": [ - -889233 - ], - "units": [ - "J/mol" + -2152846 ] }, "sm_entropy_abs": { "values": [ - 125.51999664307 - ], - "units": [ - "J/(mol*K)" + -7.173828125 ] }, "sm_volume": { "values": [ - 3.4841170310974 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_HSe- ", - "symbol": "HSe-", - "formula": "HSe|-2|- ", - "reaction": "HSe-", + "name": "_rdc_NpO2HSiO3+ ( + H2O = NpO2SiO(OH)3+ ) ", + "symbol": "NpO2HSiO3+", + "formula": "Np|6|O2HSiO3+ ", + "formula_charge": 1, + "reaction": "NpO2HSiO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12295,22 +7179,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 0 + -87.199951171875 ] }, "sm_gibbs_energy": { "values": [ - 43475.961819095 + -1851595.9126227 ] }, "sm_enthalpy": { "values": [ - 14300 + -2005380 ] }, "sm_entropy_abs": { "values": [ - 74.892265319824 + 66.36304473877 ] }, "sm_volume": { @@ -12320,10 +7204,11 @@ } }, { - "name": "_rdc_HSeO3- ", - "symbol": "HSeO3-", - "formula": "HSe|4|O3- ", - "reaction": "HSeO3-", + "name": "_rdc_NpO2IO3+ ", + "symbol": "NpO2IO3+", + "formula": "Np|6|O2I|5|O3+ ", + "formula_charge": 1, + "reaction": "NpO2IO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12334,22 +7219,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -255.53828430176 + 0 ] }, "sm_gibbs_energy": { "values": [ - -410109.23137861 + -929417.65043712 ] }, "sm_enthalpy": { "values": [ - -507200 + -987366 ] }, "sm_entropy_abs": { "values": [ - 154.95108032227 + 361.69085693359 ] }, "sm_volume": { @@ -12359,10 +7244,11 @@ } }, { - "name": "HSeO4-", - "symbol": "HSeO4-", - "formula": "HSe|6|O4-", - "formula_charge": -1, + "name": "_rdc_NpO2OH+", + "symbol": "NpO2(OH)+", + "formula": "Np|6|O2OH+", + "formula_charge": 1, + "reaction": "NpO2(OH)+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12371,103 +7257,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.75243997573852, - 1059.2199707031, - 1.5836999416351, - -32168, - 23.285499572754, - -5697, - 108850, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 51.092208862305 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -449500 - ], - "errors": [ - 1300 - ], - "units": [ - "J/mol" + -1003971.9856422 ] }, "sm_enthalpy": { "values": [ - -582700 - ], - "errors": [ - 4700 - ], - "units": [ - "J/mol" + -1146581 ] }, "sm_entropy_abs": { "values": [ - 136.19999694824 - ], - "errors": [ - 16.39999961853 - ], - "units": [ - "J/(mol*K)" + -120.11582183838 ] }, "sm_volume": { "values": [ - 3.9067606925964 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "HSiO3- ( + H2O = SiO(OH)3- )", - "symbol": "HSiO3-", - "formula": "HSiO3-", - "formula_charge": -1, + "name": "_rdc_NpO2SO4 aq", + "symbol": "NpO2(SO4)@", + "formula": "Np|6|O2S|6|O4@", + "formula_charge": 0, + "reaction": "NpO2(SO4)@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12476,94 +7297,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.29734998941421, - -51.810001373291, - 5.9467000961304, - -27575, - 8.1488962173462, - -73123, - 155110, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -87.199951171875 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -266.09072875977 ] }, "sm_gibbs_energy": { "values": [ - -1014598.01 - ], - "units": [ - "J/mol" + -1559081.3778615 ] }, "sm_enthalpy": { "values": [ - -1144680 - ], - "units": [ - "J/mol" + -1753695 ] }, "sm_entropy_abs": { "values": [ - 20.920000076294 - ], - "units": [ - "J/(mol*K)" + 45.235233306885 ] }, "sm_volume": { "values": [ - 0.45258674025536 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "I-", - "symbol": "I-", - "formula": "I-", - "formula_charge": -1, + "name": "_rdc_NpO2SiO3@ ( + H2O = NpO2SiO2(OH)2 ) ", + "symbol": "NpO2SiO3@", + "formula": "Np|6|O2SiO3@", + "formula_charge": 0, + "reaction": "NpO2SiO3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12572,94 +7337,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.77622991800308, - 827.61987304688, - 1.4608999490738, - -31211, - -6.2699999809265, - -49440, - 129340, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -117.56981658935 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -243.12347412109 ] }, "sm_gibbs_energy": { "values": [ - -51923 - ], - "units": [ - "J/mol" + -1828592.6935104 ] }, "sm_enthalpy": { "values": [ - -56908 - ], - "units": [ - "J/mol" + -1949310 ] }, "sm_entropy_abs": { "values": [ - 106.69200134277 - ], - "units": [ - "J/(mol*K)" + 177.26428222656 ] }, "sm_volume": { "values": [ - 3.5914888381958 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "I2 aq", - "symbol": "I2@", - "formula": "I|0|2@", - "formula_charge": 0, + "name": "_rdc_P2O7-4 ", + "symbol": "P2O7-4", + "formula": "P2O7-4", + "formula_charge": -4, + "reaction": "P2O7-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12668,70 +7377,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -560.35260009766 ] }, "sm_gibbs_energy": { "values": [ - 15737 - ], - "units": [ - "J/mol" + -1921746.7375151 ] }, "sm_enthalpy": { "values": [ - 15737 - ], - "units": [ - "J/mol" + -2298411 ] }, "sm_entropy_abs": { "values": [ - 116.13999938965 - ], - "units": [ - "J/(mol*K)" + -201.76809692383 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "I3-", - "symbol": "I3-", - "formula": "I|0|2I-", - "formula_charge": -1, + "name": "_rdc_Pd(NH3)2+2", + "symbol": "Pd(NH3)2+2", + "formula": "Pd|2|(N|-3|H3)2+2", + "formula_charge": 2, + "reaction": "Pd(NH3)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12740,94 +7417,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.98499989509582, - 1626.9699707031, - -0.64469999074936, - -34516, - 20.871200561523, - -3661, - 76279.9765625, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 55.136627197266 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 130.69172668457 ] }, "sm_gibbs_energy": { "values": [ - -52568 - ], - "units": [ - "J/mol" + 17626.222427723 ] }, "sm_enthalpy": { "values": [ - -52635.083295059 - ], - "units": [ - "J/mol" + 14870 ] }, "sm_entropy_abs": { "values": [ - 239.32499694824 - ], - "units": [ - "J/(mol*K)" + 481.54162597656 ] }, "sm_volume": { "values": [ - 5.6967363357544 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "IO3- ", - "symbol": "IO3-", - "formula": "I|5|O3- ", - "formula_charge": -1, + "name": "_rdc_Pd(NH3)3+2", + "symbol": "Pd(NH3)3+2", + "formula": "Pd|2|(N|-3|H3)3+2", + "formula_charge": 2, + "reaction": "Pd(NH3)3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12836,70 +7457,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 207.58473205566 ] }, "sm_gibbs_energy": { "values": [ - -126340 - ], - "units": [ - "J/mol" + -51854.092804281 ] }, "sm_enthalpy": { "values": [ - -126340 - ], - "units": [ - "J/mol" + -66660 ] }, "sm_entropy_abs": { "values": [ - 431.11700439453 - ], - "units": [ - "J/(mol*K)" + 732.95013427734 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "K+", - "symbol": "K+", - "formula": "K+", - "formula_charge": 1, + "name": "_rdc_Pd(NH3)4+2", + "symbol": "Pd(NH3)4+2", + "formula": "Pd|2|(N|-3|H3)4+2", + "formula_charge": 2, + "reaction": "Pd(NH3)4+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -12908,94 +7497,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.35589998960495, - -147.30000305176, - 5.4349999427795, - -27120, - 7.4000000953674, - -17910, - 19270, - 1.3300000429153 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 8.388801574707 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 284.47772216797 ] }, "sm_gibbs_energy": { "values": [ - -282462 - ], - "units": [ - "J/mol" + -117338.77861463 ] }, "sm_enthalpy": { "values": [ - -252139 - ], - "units": [ - "J/mol" + -148190 ] }, "sm_entropy_abs": { "values": [ - 101.04360198975 - ], - "units": [ - "J/(mol*K)" + 970.95727539062 ] }, "sm_volume": { "values": [ - 0.90092295408249 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "KOH aq", - "symbol": "KOH@", - "formula": "KOH@", - "formula_charge": 0, + "name": "_rdc_PdCl2(OH)2-2", + "symbol": "PdCl2(OH)2-2", + "formula": "Pd|2|Cl2(OH)2-2", + "formula_charge": -2, + "reaction": "PdCl2(OH)2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -13004,94 +7537,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.37937998771668, - 148.38999938965, - 5.1619000434875, - -28402, - -6.1240000724792, - -72104, - -5000, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -85.021926879883 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -117.35394287109 ] }, "sm_gibbs_energy": { "values": [ - -437107 - ], - "units": [ - "J/mol" + -520424.70578346 ] }, "sm_enthalpy": { "values": [ - -474146 - ], - "units": [ - "J/mol" + -728054 ] }, "sm_entropy_abs": { "values": [ - 108.36599731445 - ], - "units": [ - "J/(mol*K)" + 31.019599914551 ] }, "sm_volume": { "values": [ - 1.4964950084686 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "KSO4-", - "symbol": "K(SO4)-", - "formula": "KSO4-", - "formula_charge": -1, + "name": "_rdc_PdCl3OH-2", + "symbol": "PdCl3(OH)-2", + "formula": "Pd|2|Cl3OH-2", + "formula_charge": -2, + "reaction": "PdCl3(OH)-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -13100,94 +7577,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.59407997131348, - 672.73999023438, - 3.0989000797272, - -30571, - 9.908896446228, - -52549, - 109960, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -45.133567810059 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -315.20483398438 ] }, "sm_gibbs_energy": { "values": [ - -1031773 - ], - "units": [ - "J/mol" + -468758.10507734 ] }, "sm_enthalpy": { "values": [ - -1158766 - ], - "units": [ - "J/mol" + -609284 ] }, "sm_entropy_abs": { "values": [ - 146.44000244141 - ], - "units": [ - "J/(mol*K)" + 199.70788574219 ] }, "sm_volume": { "values": [ - 2.746396780014 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "LiSO4-", - "symbol": "Li(SO4)-", - "formula": "Li(SO4)-", - "formula_charge": -1, + "name": "_rdc_PdNH3+2", + "symbol": "Pd(NH3)+2", + "formula": "Pd|2|N|-3|H3+2", + "formula_charge": 2, + "reaction": "Pd(NH3)+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -13196,94 +7617,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.48901000618935, - 416.17001342773, - 4.1072998046875, - -29510, - 18.256200790405, - -34786, - 145090, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -8.4963836669922 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 53.798732757568 ] }, "sm_gibbs_energy": { "values": [ - -1040712 - ], - "units": [ - "J/mol" + 95097.796503035 ] }, "sm_enthalpy": { "values": [ - -1186019 - ], - "units": [ - "J/mol" + 96400 ] }, "sm_entropy_abs": { "values": [ - 49.454898834229 - ], - "units": [ - "J/(mol*K)" + 203.33032226562 ] }, "sm_volume": { "values": [ - 1.8810247182846 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Li+", - "symbol": "Li+", - "formula": "Li+", - "formula_charge": 1, + "name": "_rdc_PdO2H- ( + H2O = Pd(OH)3- )", + "symbol": "PdO2H-", + "formula": "Pd|2|O2H-", + "formula_charge": -1, + "reaction": "PdO2H-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -13292,94 +7657,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.0023699998855591, - -6.9000000953674, - 11.579999923706, - -27761, - 19.200000762939, - -2400, - 48620, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 59.759674072266 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 127.62678527832 ] }, "sm_gibbs_energy": { "values": [ - -292600 - ], - "units": [ - "J/mol" + -209326.34852053 ] }, "sm_enthalpy": { "values": [ - -278433 - ], - "units": [ - "J/mol" + -393832 ] }, "sm_entropy_abs": { "values": [ - 11.296999931335 - ], - "units": [ - "J/(mol*K)" + -245.18182373047 ] }, "sm_volume": { "values": [ - -0.10188686102629 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "LiOH aq", - "symbol": "LiOH@", - "formula": "LiOH@", - "formula_charge": 0, + "name": "_rdc_Pu(CO3)2- ", + "symbol": "Pu(CO3)2-", + "formula": "Pu|3|(CO3)2-", + "formula_charge": -1, + "reaction": "Pu(CO3)2-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -13388,94 +7697,38 @@ }, "Tst": 298.15, "Pst": 100000, - 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"formula_charge": 0, + "name": "_rdc_Pu(CO3)3-3 ", + "symbol": "Pu(CO3)3-3", + "formula": "Pu|3|(CO3)3-3", + "formula_charge": -3, + "reaction": "Pu(CO3)3-3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -13484,94 +7737,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.054500002413988, - -911.29998779297, - 9.3319997787476, - -24020, - -10.498999595642, - -87060, - -3799.9997558594, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -116.50036621094 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -867.9990234375 ] }, "sm_gibbs_energy": { "values": [ - -998975 - ], - "units": [ - "J/mol" + -2248566.630464 ] }, "sm_enthalpy": { "values": [ - -1132116 - ], - "units": [ - "J/mol" + -2617733 ] }, "sm_entropy_abs": { "values": [ - 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", + "symbol": "Pu(OH)3@", + "formula": "Pu|3|(OH)3@ ", + "formula_charge": 0, + "reaction": "Pu(OH)3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -13676,94 +7817,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.062890000641346, - -624.28002929688, - 8.1967000961304, - -25209, - 36.788200378418, - 46702, - 91770, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 158.64910888672 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 226.08157348633 ] }, "sm_gibbs_energy": { "values": [ - -1477145 - ], - "units": [ - "J/mol" + -1142710.7113988 ] }, "sm_enthalpy": { "values": [ - -1613908 - ], - "units": [ - "J/mol" + -1449443 ] }, "sm_entropy_abs": { "values": [ - -99.496002197266 - ], - "units": [ - 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"names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -90.306671142578 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -122.49036407471 ] }, "sm_gibbs_energy": { "values": [ - -1211972 - ], - "units": [ - "J/mol" + -717139.65043712 ] }, "sm_enthalpy": { "values": [ - -1368771 - ], - "units": [ - "J/mol" + -758911 ] }, "sm_entropy_abs": { "values": [ - -50.87739944458 - ], - "units": [ - "J/(mol*K)" + -104.79112243652 ] }, "sm_volume": { "values": [ - 0.18115808069706 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Mg+2", - "symbol": "Mg+2", - "formula": "Mg+2", - "formula_charge": 2, + "name": "_rdc_PuCO3+ ", + "symbol": "PuCO3+", + "formula": "Pu|3|CO3+ ", + "formula_charge": 1, + "reaction": "PuCO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -13964,94 +7937,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.082170002162456, - -859.90002441406, - 8.3899965286255, - -23900, - 20.799999237061, - -58920, - 153720, - 0.66000002622604 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -21.662090301514 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -289.3330078125 ] }, "sm_gibbs_energy": { "values": [ - -453985 - ], - "units": [ - "J/mol" + -1152646.3362475 ] }, "sm_enthalpy": { "values": [ - -465929 - ], - "units": [ - "J/mol" + -1267111 ] }, "sm_entropy_abs": { "values": [ - -138.07200622559 - ], - "units": [ - "J/(mol*K)" + -81.340065002441 ] }, "sm_volume": { "values": [ - -2.2013740539551 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "MgF+", - "symbol": "MgF+", - "formula": "MgF+", - "formula_charge": 1, + "name": "_rdc_PuF+2 ", + "symbol": "PuF+2", + "formula": "Pu|3|F+2", + "formula_charge": 2, + "reaction": "PuF+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -14060,94 +7977,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.029750000685453, - -850.48999023438, - 9.0857954025269, - -24274, - 38.023899078369, - 49301, - 97060, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 164.01263427734 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -113.119972229 ] }, "sm_gibbs_energy": { "values": [ - -746124 - ], - "units": [ - "J/mol" + -880158.34290518 ] }, "sm_enthalpy": { "values": [ - -801631 - ], - "units": [ - "J/mol" + -927192 ] }, "sm_entropy_abs": { "values": [ - -117.44499969482 - ], - "units": [ - "J/(mol*K)" + -132.58746337891 ] }, "sm_volume": { "values": [ - -1.7767145633698 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_MgSeO4 ", - "symbol": "MgSeO4@", - "formula": "MgSe|6|O4@", - "reaction": "MgSeO4@", + "name": "_rdc_PuF2+ ", + "symbol": "PuF2+", + "formula": "Pu|3|F2+", + "formula_charge": 1, + "reaction": "PuF2+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -14158,22 +8019,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 29.430118560791 + -226.23994445801 ] }, "sm_gibbs_energy": { "values": [ - -906053.61891392 + -1175608.6437794 ] }, "sm_enthalpy": { "values": [ - -1069429 + -1262584 ] }, "sm_entropy_abs": { "values": [ - -63.020362854004 + -99.819770812988 ] }, "sm_volume": { @@ -14183,10 +8044,11 @@ } }, { - "name": "_rdc_MgSiO3 aq ( + H2O = MgSiO2(OH)2 aq )", - "symbol": "MgSiO3@", - "formula": "MgSiO3@", - "reaction": "MgSiO3@", + "name": "_rdc_PuHSiO3+2 ( + H2O = PuSiO(OH)3+2 ) ", + "symbol": "PuHSiO3+2", + "formula": "Pu|3|HSiO3+2", + "formula_charge": 2, + "reaction": "PuHSiO3+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -14197,22 +8059,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -264.78555297852 + -87.199951171875 ] }, "sm_gibbs_energy": { "values": [ - -1425030.7469805 + -1639833.1504506 ] }, "sm_enthalpy": { "values": [ - -1554541 + -1721480 ] }, "sm_entropy_abs": { "values": [ - -75.172271728516 + 41.803665161133 ] }, "sm_volume": { @@ -14222,10 +8084,11 @@ } }, { - "name": "_rdc_MgUO2(CO3)3-2 ", - "symbol": "MgUO2(CO3)3-2", - "formula": "MgU|6|O2(CO3)3-2", - "reaction": "MgUO2(CO3)3-2", + "name": "_rdc_PuOH+2", + "symbol": "Pu(OH)+2", + "formula": "Pu|3|OH+2", + "formula_charge": 2, + "reaction": "Pu(OH)+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -14236,22 +8099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -851.58966064453 + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -3139580.9774277 + -776770.50998656 ] }, "sm_enthalpy": { "values": [ - -3510961 + -877684 ] }, "sm_entropy_abs": { "values": [ - 113.47946166992 + -246.67657470703 ] }, "sm_volume": { @@ -14261,10 +8124,11 @@ } }, { - "name": "MnOH+", - "symbol": "MnOH+", - "formula": "Mn(OH)+", - "formula_charge": 1, + "name": "_rdc_PuSCN+2 ", + "symbol": "PuSCN+2", + "formula": "Pu|3|S|0|C|0|N|-1|+2", + "formula_charge": 2, + "reaction": "PuSCN+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -14273,94 +8137,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.032129999250174, - -699.00988769531, - 8.482099533081, - -24899, - 16.29940032959, - -12623, - 54640, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 36.637004852295 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -39.69161605835 ] }, "sm_gibbs_energy": { "values": [ - -407273 - ], - "units": [ - "J/mol" + -493720.45464021 ] }, "sm_enthalpy": { "values": [ - -447025 - ], - "units": [ - "J/mol" + -515400 ] }, "sm_entropy_abs": { "values": [ - 1.2552000284195 - ], - "units": [ - "J/(mol*K)" + -15.599649429321 ] }, "sm_volume": { "values": [ - -1.2067275047302 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Mn+2", - "symbol": "Mn+2", - "formula": "Mn+2", - "formula_charge": 2, + "name": "_rdc_Pu(SO4)+ ", + "symbol": "Pu(SO4)+", + "formula": "Pu|3|S|6|O4+", + "formula_charge": 1, + "reaction": "Pu(SO4)+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -14369,94 +8177,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.010150000452995, - -800.40002441406, - 8.8399972915649, - -24480, - 16.667200088501, - -38697, - 140060, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -16.552717208862 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -266.09072875977 ] }, "sm_gibbs_energy": { "values": [ - -230538 - ], - "units": [ - "J/mol" + -1345720.3639206 ] }, "sm_enthalpy": { "values": [ - -221328 - ], - "units": [ - "J/mol" + -1484297 ] }, "sm_entropy_abs": { "values": [ - -67.78099822998 - ], - "units": [ - "J/(mol*K)" + -33.317935943604 ] }, "sm_volume": { "values": [ - -1.752873301506 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "MnCl+", - "symbol": "MnCl+", - "formula": "MnCl+", - "formula_charge": 1, + "name": "_rdc_Pu(CO3)4-4", + "symbol": "Pu(CO3)4-4", + "formula": "Pu|4|(CO3)4-4", + "formula_charge": -4, + "reaction": "Pu(CO3)4-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -14465,94 +8217,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.28119000792503, - -91.259986877441, - 6.1016998291016, - -27412, - 24.283800125122, - 20824, - 36860, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 105.25860595703 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -1157.33203125 ] }, "sm_gibbs_energy": { "values": [ - -365310 - ], - "units": [ - "J/mol" + -2801125.5551445 ] }, "sm_enthalpy": { "values": [ - -373659 - ], - "units": [ - "J/mol" + -3241144 ] }, "sm_entropy_abs": { "values": [ - 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", + "symbol": "Pu(OH)4@", + "formula": "Pu|4|(OH)4@", + "formula_charge": 0, + "reaction": "Pu(OH)4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -14849,94 +8377,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.031360000371933, - -701.28002929688, - 8.499397277832, - -24890, - 30.284000396729, - 29518, - 74830, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 123.28224945068 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 301.4421081543 ] }, "sm_gibbs_energy": { "values": [ - -517083 - ], - "units": [ - "J/mol" + -1373647.2091123 ] }, "sm_enthalpy": { "values": [ - -553968 - ], - "units": [ - "J/mol" + -1683424 ] }, "sm_entropy_abs": { "values": [ - -55.647201538086 - ], - "units": [ - 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"symbol": "Mn(SO4)@", - "formula": "MnSO4@", - "formula_charge": 0, + "name": "_rdc_PuCO3(OH)3- ", + "symbol": "PuCO3(OH)3-", + "formula": "Pu|4|CO3(OH)3- ", + "formula_charge": -1, + "reaction": "PuCO3(OH)3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -15080,94 +8497,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.21354000270367, - -256.45001220703, - 6.7509999275208, - -26729, - -6.2564001083374, - -72308, - -3800, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -86.206741333008 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -63.251426696777 ] }, "sm_gibbs_energy": { "values": [ - -987840 - ], - "units": [ - "J/mol" + -1751779.2521856 ] }, "sm_enthalpy": { "values": [ - -1123036 - ], - "units": [ - "J/mol" + -2072854 ] }, "sm_entropy_abs": { "values": [ - 20.920000076294 - ], - "units": [ - "J/(mol*K)" + -139.86080932617 ] }, "sm_volume": { "values": [ - 0.2812012732029 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "MoO4-2", - "symbol": "MoO4-2", - "formula": "Mo|6|O4-2", - "formula_charge": -2, + "name": "_rdc_PuF+3", + "symbol": "PuF+3", + "formula": "Pu|4|F+3", + "formula_charge": 3, + "reaction": "PuF+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -15176,94 +8537,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.69651001691818, - 270.95001220703, - 18.661699295044, - -28909, - 6.6828999519348, - -127102, - 307770, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 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], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 76.892997741699 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -226.23994445801 ] }, "sm_gibbs_energy": { "values": [ - -26670 - ], - "units": [ - "J/mol" + -1131118.2598857 ] }, "sm_enthalpy": { "values": [ - -81530 - ], - "units": [ - "J/mol" + -1199684 ] }, "sm_entropy_abs": { "values": [ - 107.82199859619 - ], - "units": [ - "J/(mol*K)" + -103.39140319824 ] }, "sm_volume": { "values": [ - 2.4446001052856 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "NH4+", - "symbol": "NH4+", - "formula": "N|-3|H4+", - "formula_charge": 1, + "name": "_rdc_PuH3PO4+4", + "symbol": "Pu(H3PO4)+4", + "formula": "Pu|4|H3P|5|O4+4", + "formula_charge": 4, + "reaction": "Pu(H3PO4)+4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -15368,94 +8617,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.38762998580933, - 234.47999572754, - 8.5604934692383, - -28759, - 17.450000762939, - -210, - 15020, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 67.107055664062 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 98.647636413574 ] }, "sm_gibbs_energy": { "values": [ - -79395 - ], - "units": [ - "J/mol" + -1634221.3008742 ] }, "sm_enthalpy": { "values": [ - -133257 - ], - "units": [ - "J/mol" + -1828045 ] }, "sm_entropy_abs": { "values": [ - 111.16889953613 - ], - "units": [ - "J/(mol*K)" + -209.56031799316 ] }, "sm_volume": { "values": [ - 1.8084466457367 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "N2 aq", - "symbol": "N2@", - "formula": "N|0|2@", - "formula_charge": 0, + "name": "_rdc_PuHSiO3+3 ( + H2O = PuSiO(OH)3+3 ) ", + "symbol": "PuHSiO3+3", + "formula": "Pu|4|HSiO3+3", + "formula_charge": 3, + "reaction": "PuHSiO3+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -15464,94 +8657,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.6204599738121, - 736.84997558594, - 2.8538999557495, - -30836, - 35.79109954834, - 83725.9765625, - -34680, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 234.15531921387 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -87.199951171875 ] }, "sm_gibbs_energy": { "values": [ - 18194 - ], - "units": [ - "J/mol" + -1559952.905965 ] }, "sm_enthalpy": { "values": [ - -10368 - ], - "units": [ - "J/mol" + -1684580 ] }, "sm_entropy_abs": { "values": [ - 95.814002990723 - ], - "units": [ - "J/(mol*K)" + -167.67057800293 ] }, "sm_volume": { "values": [ - 3.3406913280487 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "NaSO4-", - "symbol": "Na(SO4)-", - "formula": "Na(SO4)-", - "formula_charge": -1, + "name": "_rdc_PuNO3+3", + "symbol": "Pu(NO3)+3", + "formula": "Pu|4|N|5|O3+3", + "formula_charge": 3, + "reaction": "Pu(NO3)+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -15560,94 +8697,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.4794499874115, - 392.83999633789, - 4.1989998817444, - -29414, - 13.489899635315, - -45256, - 126060, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -30.086791992188 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -66.802398681641 ] }, "sm_gibbs_energy": { "values": [ - -1010336 - ], - "units": [ - "J/mol" + -600035.68196032 ] }, "sm_enthalpy": { "values": [ - -1146663 - ], - "units": [ - "J/mol" + -746789 ] }, "sm_entropy_abs": { "values": [ - 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"names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -51.280849456787 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -266.09072875977 ] }, "sm_gibbs_energy": { "values": [ - -797112 - ], - "units": [ - "J/mol" + -1261787.4095931 ] }, "sm_enthalpy": { "values": [ - -938560 - ], - "units": [ - "J/mol" + -1449597 ] }, "sm_entropy_abs": { "values": [ - -44.310001373291 - ], - "units": [ - "J/(mol*K)" + -263.76388549805 ] }, "sm_volume": { "values": [ - -0.042081188410521 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "NaF aq", - "symbol": "NaF@", - "formula": "NaF@", - "formula_charge": 0, + "name": "_rdc_PuO2(CO3)3-5", + "symbol": "PuO2(CO3)3-5", + "formula": "Pu|5|O2(CO3)3-5", + "formula_charge": -5, + "reaction": "PuO2(CO3)3-5", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -15848,94 +8817,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.25336000323296, - -159.2200012207, - 6.3688998222351, - -27131, - 12.380399703979, - -7531, - -3800, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 46.844966888428 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -867.9990234375 ] }, "sm_gibbs_energy": { "values": [ - -542262 - ], - "units": [ - "J/mol" + -2465257.4514156 ] }, "sm_enthalpy": { "values": [ - -572819 - ], - "units": [ - "J/mol" + -2955143 ] }, "sm_entropy_abs": { "values": [ - 50.208000183105 - ], - "units": [ - "J/(mol*K)" + -116.79357910156 ] }, "sm_volume": { "values": [ - 0.572205722332 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "NaHCO3 aq", - "symbol": "Na(HCO3)@", - "formula": "NaHCO3@", - "formula_charge": 0, + "name": "_rdc_PuO2CO3-", + "symbol": "PuO2(CO3)-", + "formula": "Pu|5|O2CO3-", + "formula_charge": -1, + "reaction": "PuO2(CO3)-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -15944,94 +8857,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.61729997396469, - 729.42999267578, - 2.8759999275208, - -30805, - 33.879001617432, - 67193, - -3800, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 200.32768249512 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -289.3330078125 ] }, "sm_gibbs_energy": { "values": [ - -847394 - ], - "units": [ - "J/mol" + -1409807.1751984 ] }, "sm_enthalpy": { "values": [ - -929500 - ], - "units": [ - "J/mol" + -1585411 ] }, "sm_entropy_abs": { "values": [ - 154.72399902344 - ], - "units": [ - "J/(mol*K)" + 49.022720336914 ] }, "sm_volume": { "values": [ - 3.2318484783173 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "NaOH aq", - "symbol": "NaOH@", - "formula": "NaOH@", + "name": "_rdc_PuO2OH aq", + "symbol": "PuO2(OH)@", + "formula": "Pu|5|O2OH@", "formula_charge": 0, + "reaction": "PuO2(OH)@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16040,94 +8897,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.22337999939918, - -232.86999511719, - 6.668300151825, - -26826, - 4.0145998001099, - -36863, - -3000, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -13.401419639587 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -418124 - ], - "units": [ - "J/mol" + -1034243.751039 ] }, "sm_enthalpy": { "values": [ - -470135 - ], - "units": [ - "J/mol" + -1195981 ] }, "sm_entropy_abs": { "values": [ - 44.768798828125 - ], - "units": [ - "J/(mol*K)" + -115.35655975342 ] }, "sm_volume": { "values": [ - 0.35092559456825 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_NbO2+ ( + 2 H2O = Nb(OH)4+ ) ", - "symbol": "NbO2+", - "formula": "Nb|5|O2+", - "reaction": "NbO2+", + "name": "_rdc_PuO2(CO3)2-2", + "symbol": "PuO2(CO3)2-2", + "formula": "Pu|6|O2(CO3)2-2", + "formula_charge": -2, + "reaction": "PuO2(CO3)2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16138,22 +8939,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -246.64306640625 + -578.666015625 ] }, "sm_gibbs_energy": { "values": [ - -752365.65784532 + -1902272.2178547 ] }, "sm_enthalpy": { "values": [ - -782396 + -2199622 ] }, "sm_entropy_abs": { "values": [ - 75.48999786377 + 19.673095703125 ] }, "sm_volume": { @@ -16163,10 +8964,11 @@ } }, { - "name": "NbO3H aq ( + 2 H2O = Nb(OH)5 aq )", - "symbol": "NbO3H@", - "formula": "Nb|5|O3H@", - "formula_charge": 0, + "name": "_rdc_PuO2(CO3)3-4", + "symbol": "PuO2(CO3)3-4", + "formula": "Pu|6|O2(CO3)3-4", + "formula_charge": -4, + "reaction": "PuO2(CO3)3-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16175,94 +8977,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.57109999656677, - 616.41998291016, - 3.3252000808716, - -30337, - 20.229900360107, - 33616, - -47100, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 131.17642211914 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -867.9990234375 ] }, "sm_gibbs_energy": { "values": [ - -992106 - ], - "units": [ - "J/mol" + -2449090.7565568 ] }, "sm_enthalpy": { "values": [ - -1075394 - ], - "units": [ - "J/mol" + -2886602 ] }, "sm_entropy_abs": { "values": [ - 130.11999511719 - ], - "units": [ - "J/(mol*K)" + -6.0544357299805 ] }, "sm_volume": { "values": [ - 3.0144708156586 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "NbO3-", - "symbol": "NbO3-", - "formula": "NbO3-", - "formula_charge": -1, + "name": "_rdc_PuO2(OH)2 aq", + "symbol": "PuO2(OH)2@", + "formula": "Pu|6|O2(OH)2@", + "formula_charge": 0, + "reaction": "PuO2(OH)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16271,94 +9017,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.50915002822876, - 464.85000610352, - 3.9272999763489, - -29711, - -3.3375999927521, - -114066, - 158290, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -171.28253173828 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 150.72105407715 ] }, "sm_gibbs_energy": { "values": [ - -950186 - ], - "units": [ - "J/mol" + -1161419.8451917 ] }, "sm_enthalpy": { "values": [ - -1068277 - ], - "units": [ - "J/mol" + -1393762 ] }, "sm_entropy_abs": { "values": [ - 13.390000343323 - ], - "units": [ - "J/(mol*K)" + -184.06623840332 ] }, "sm_volume": { "values": [ - 1.9916132688522 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_Ni(CN)4-2 ", - "symbol": "Ni(CN)4-2", - "formula": "Ni(C|-1|N|0|)4-2 ", - "reaction": "Ni(CN)4-2", + "name": "_rdc_PuO2(SO4)2-2", + "symbol": "PuO2(SO4)2-2", + "formula": "Pu|6|O2(S|6|O4)2-2", + "formula_charge": -2, + "reaction": "PuO2(SO4)2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16369,22 +9059,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -48.306720733643 + -532.18145751953 ] }, "sm_gibbs_energy": { "values": [ - 449775.3990854 + -2276433.3849361 ] }, "sm_enthalpy": { "values": [ - 354729 + -2598394 ] }, "sm_entropy_abs": { "values": [ - 248.08079528809 + 194.91610717773 ] }, "sm_volume": { @@ -16394,10 +9084,11 @@ } }, { - "name": "_rdc_Ni(CN)5-3 ", - "symbol": "Ni(CN)5-3", - "formula": "Ni(C|-1|N|0|)5-3 ", - "reaction": "Ni(CN)5-3", + "name": "_rdc_PuO2Cl+", + "symbol": "PuO2Cl+", + "formula": "Pu|6|O2Cl+", + "formula_charge": 1, + "reaction": "PuO2Cl+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16408,22 +9099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -48.306720733643 + -122.49036407471 ] }, "sm_gibbs_energy": { "values": [ - 626420.13764289 + -895002.84966712 ] }, "sm_enthalpy": { "values": [ - 491679 + -989111 ] }, "sm_entropy_abs": { "values": [ - 281.86364746094 + -10.061638832092 ] }, "sm_volume": { @@ -16433,10 +9124,11 @@ } }, { - "name": "_rdc_Ni(CO3)2-2 ", - "symbol": "Ni(CO3)2-2", - "formula": "Ni(CO3)2-2 ", - "reaction": "Ni(CO3)2-2", + "name": "_rdc_PuO2Cl2 aq", + "symbol": "PuO2Cl2@", + "formula": "Pu|6|O2Cl2@", + "formula_charge": 0, + "reaction": "PuO2Cl2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16447,22 +9139,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -626.97271728516 + -244.98072814941 ] }, "sm_gibbs_energy": { "values": [ - -1135818.2521856 + -1018415.7516644 ] }, "sm_enthalpy": { "values": [ - -1404593 + -1156222 ] }, "sm_entropy_abs": { "values": [ - -113.99580383301 + 20.253482818604 ] }, "sm_volume": { @@ -16472,10 +9164,11 @@ } }, { - "name": "_rdc_Ni(HS)2 aq. ", - "symbol": "Ni(HS)2@", - "formula": "Ni(HS|-2|)2@ ", - "reaction": "Ni(HS)2@", + "name": "_rdc_PuO2CO3 aq", + "symbol": "PuO2(CO3)@", + "formula": "Pu|6|O2CO3@", + "formula_charge": 0, + "reaction": "PuO2(CO3)@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16486,22 +9179,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -236.16072082519 + -289.3330078125 ] }, "sm_gibbs_energy": { "values": [ - -85027.266543366 + -1344608.3992939 ] }, "sm_enthalpy": { "values": [ - -86405 + -1497311 ] }, "sm_entropy_abs": { "values": [ - 220.03901672363 + 60.677238464355 ] }, "sm_volume": { @@ -16511,10 +9204,11 @@ } }, { - "name": "_rdc_Ni(NH3)2+2 ", - "symbol": "Ni(NH3)2+2", - "formula": "Ni(N|-3|H3)2+2", - "reaction": "Ni(NH3)2+2", + "name": "_rdc_PuO2F+", + "symbol": "PuO2F+", + "formula": "Pu|6|O2F+", + "formula_charge": 1, + "reaction": "PuO2F+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16525,22 +9219,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 105.47927856445 + -113.119972229 ] }, "sm_gibbs_energy": { "values": [ - -126915.40595158 + -1070179.6716611 ] }, "sm_enthalpy": { "values": [ - -217031 + -1157392 ] }, "sm_entropy_abs": { "values": [ - 180.58683776856 + 2.9205932617188 ] }, "sm_volume": { @@ -16550,10 +9244,11 @@ } }, { - "name": "_rdc_Ni(NH3)3+2 ", - "symbol": "Ni(NH3)3+2", - "formula": "Ni(N|-3|H3)3+2", - "reaction": "Ni(NH3)3+2", + "name": "_rdc_PuO2F2 aq", + "symbol": "PuO2F2@", + "formula": "Pu|6|O2F2@", + "formula_charge": 0, + "reaction": "PuO2F2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16564,22 +9259,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 182.37226867676 + -226.23994445801 ] }, "sm_gibbs_energy": { "values": [ - -162718.27320107 + -1367285.3047243 ] }, "sm_enthalpy": { "values": [ - -298561 + -1492784 ] }, "sm_entropy_abs": { "values": [ - 319.04061889648 + 41.240280151367 ] }, "sm_volume": { @@ -16589,10 +9284,11 @@ } }, { - "name": "_rdc_Ni(NH3)4+2 ", - "symbol": "Ni(NH3)4+2", - "formula": "Ni(N|-3|H3)4+2", - "reaction": "Ni(NH3)4+2", + "name": "_rdc_PuO2HSiO3+ ( + H2O = PuO2SiO(OH)3+ ) ", + "symbol": "PuO2HSiO3+", + "formula": "Pu|6|O2HSiO3+ ", + "formula_charge": 1, + "reaction": "PuO2HSiO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16603,22 +9299,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 259.26525878906 + -87.199951171875 ] }, "sm_gibbs_energy": { "values": [ - -195667.1194351 + -1811246.2621856 ] }, "sm_enthalpy": { "values": [ - -380091 + -1966680 ] }, "sm_entropy_abs": { "values": [ - 447.92199707031 + 64.589202880859 ] }, "sm_volume": { @@ -16628,10 +9324,11 @@ } }, { - "name": "_rdc_Ni(NH3)5+2 ", - "symbol": "Ni(NH3)5+2", - "formula": "Ni(N|-3|H3)5+2", - "reaction": "Ni(NH3)5+2", + "name": "_rdc_PuO2OH+", + "symbol": "PuO2(OH)+", + "formula": "Pu|6|O2OH+", + "formula_charge": 1, + "reaction": "PuO2(OH)+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16642,22 +9339,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 336.15826416016 + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -226332.74885675 + -968188.76882986 ] }, "sm_enthalpy": { "values": [ - -461621 + -1079881 ] }, "sm_entropy_abs": { "values": [ - 569.14538574219 + -12.6613073349 ] }, "sm_volume": { @@ -16667,10 +9364,11 @@ } }, { - "name": "_rdc_Ni(NH3)6+2 ", - "symbol": "Ni(NH3)6+2", - "formula": "Ni(N|-3|H3)6+2", - "reaction": "Ni(NH3)6+2", + "name": "_rdc_PuO2SO4 aq", + "symbol": "PuO2(SO4)@", + "formula": "Pu|6|O2S|6|O4@", + "formula_charge": 0, + "reaction": "PuO2(SO4)@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16681,22 +9379,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 413.05126953125 + -266.09072875977 ] }, "sm_gibbs_energy": { "values": [ - -252431.94465366 + -1526152.1820646 ] }, "sm_enthalpy": { "values": [ - -543151 + -1715597 ] }, "sm_entropy_abs": { "values": [ - 675.05291748047 + 66.337310791016 ] }, "sm_volume": { @@ -16706,10 +9404,11 @@ } }, { - "name": "_rdc_Ni(OH)2 aq. ", - "symbol": "Ni(OH)2@", - "formula": "Ni(OH)2@", - "reaction": "Ni(OH)2@", + "name": "_rdc_PuO2SiO3@ ( + H2O = PuO2SiO2(OH)2 ) ", + "symbol": "PuO2SiO3@", + "formula": "Pu|6|O2SiO3@", + "formula_charge": 0, + "reaction": "PuO2SiO3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16720,22 +9419,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 102.4143371582 + 243.12347412109 ] }, "sm_gibbs_energy": { "values": [ - -417227.24344319 + 1628988.6704102 ] }, "sm_enthalpy": { "values": [ - -535733 + 1910612 ] }, "sm_entropy_abs": { "values": [ - -31.767135620117 + 358.65133666992 ] }, "sm_volume": { @@ -16745,10 +9444,11 @@ } }, { - "name": "_rdc_Ni(OH)3- ", - "symbol": "Ni(OH)3-", - "formula": "Ni(OH)3-", - "reaction": "Ni(OH)3-", + "name": "_rdc_RaOH+", + "symbol": "Ra(OH)+", + "formula": "RaOH+", + "formula_charge": 1, + "reaction": "Ra(OH)+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16759,22 +9459,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 177.77485656738 + -195.79708862305 ] }, "sm_gibbs_energy": { "values": [ - -590480.17269673 + -721617.02101547 ] }, "sm_enthalpy": { "values": [ - -790414 + -753011 ] }, "sm_entropy_abs": { "values": [ - -71.62133026123 + 68.263870239258 ] }, "sm_volume": { @@ -16784,10 +9484,11 @@ } }, { - "name": "_rdc_Ni(SCN)2 aq. ", - "symbol": "Ni(SCN)2@", - "formula": "Ni(S|0|C|-1|N|0|)2@", - "reaction": "Ni(SCN)2@", + "name": "_rdc_S-2 ", + "symbol": "S-2", + "formula": "S|-2|-2", + "formula_charge": -2, + "reaction": "S-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16798,22 +9499,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -127.68995666504 + -93.927001953125 ] }, "sm_gibbs_energy": { "values": [ - 124439.36693679 + 120421.79858774 ] }, "sm_enthalpy": { "values": [ - 77829 + -16217 ] }, "sm_entropy_abs": { "values": [ - 140.2223815918 + -295.55346679688 ] }, "sm_volume": { @@ -16823,10 +9524,11 @@ } }, { - "name": "_rdc_Ni(SCN)3 aq. ", - "symbol": "Ni(SCN)3-", - "formula": "Ni(S|0|C|-1|N|0|)3-", - "reaction": "Ni(SCN)3-", + "name": "_rdc_Se-2 ", + "symbol": "Se-2", + "formula": "Se|-2|-2", + "formula_charge": -2, + "reaction": "Se-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16837,22 +9539,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -167.3815612793 + 0 ] }, "sm_gibbs_energy": { "values": [ - 215255.71306658 + 128582.86850032 ] }, "sm_enthalpy": { "values": [ - 146229 + 14300 ] }, "sm_entropy_abs": { "values": [ - 263.72009277344 + -210.55767822266 ] }, "sm_volume": { @@ -16862,10 +9564,11 @@ } }, { - "name": "_rdc_Ni(SeCN)2 ", - "symbol": "Ni(SeCN)2@", - "formula": "Ni(Se|0|C|-1|N|0|)2@", - "reaction": "Ni(SeCN)2@", + "name": "_rdc_SeO4-2 ", + "symbol": "SeO4-2", + "formula": "Se|6|O4-2", + "formula_charge": -2, + "reaction": "SeO4-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16876,22 +9579,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -48.306720733643 + 51.092208862305 ] }, "sm_gibbs_energy": { "values": [ - 213807.98585071 + -439510.92644587 ] }, "sm_enthalpy": { "values": [ - 193229 + -603500 ] }, "sm_entropy_abs": { "values": [ - 248.11605834961 + 32.93293762207 ] }, "sm_volume": { @@ -16901,10 +9604,11 @@ } }, { - "name": "Ni+2", - "symbol": "Ni+2", - "formula": "Ni+2", - "formula_charge": 2, + "name": "_rdc_Si4O10-4 (+2 H2O = Si4O8(OH)4-4) ", + "symbol": "Si4O10-4", + "formula": "Si4O10-4 ", + "formula_charge": -4, + "reaction": "Si4O10-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -16913,94 +9617,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.16942000389099, - -1191.8100585938, - 10.434399604797, - -22863, - 13.190500259399, - -54179, - 150670, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -48.306720733643 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -1123.2149658203 ] }, "sm_gibbs_energy": { "values": [ - -45606 - ], - "units": [ - "J/mol" + -3600808.0742771 ] }, "sm_enthalpy": { "values": [ - -53971 - ], - "units": [ - "J/mol" + -4082686 ] }, "sm_entropy_abs": { "values": [ - -128.86700439453 - ], - "units": [ - "J/(mol*K)" + -253.86470031738 ] }, "sm_volume": { "values": [ - -2.9461619853973 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_Ni2OH+3 ", - "symbol": "Ni2OH+3", - "formula": "Ni2OH+3 ", - "reaction": "Ni2OH+3", + "name": "_rdc_SiO3-2 ( + H2O = SiO2(OH)2-2 )", + "symbol": "SiO3-2", + "formula": "SiO3-2", + "formula_charge": -2, + "reaction": "SiO3-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17011,22 +9659,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -21.252914428711 + -243.12347412109 ] }, "sm_gibbs_energy": { "values": [ - -267889.7544721 + -938509.90740419 ] }, "sm_enthalpy": { "values": [ - -347923 + -1088612 ] }, "sm_entropy_abs": { "values": [ - -236.79724121094 + -46.226005554199 ] }, "sm_volume": { @@ -17036,10 +9684,11 @@ } }, { - "name": "_rdc_Ni4(OH)4+4 ", - "symbol": "Ni4(OH)4+4", - "formula": "Ni4(OH)4+4 ", - "reaction": "Ni4(OH)4+4", + "name": "_rdc_Sn3(OH)4+2", + "symbol": "Sn3(OH)4+2", + "formula": "Sn|2|3(OH)4+2", + "formula_charge": 2, + "reaction": "Sn3(OH)4+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17050,22 +9699,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 108.21522521973 + 108.33486938477 ] }, "sm_gibbs_energy": { "values": [ - -974070.6833087 + -999234 ] }, "sm_enthalpy": { "values": [ - -1169408 + -1169852 ] }, "sm_entropy_abs": { "values": [ - -125.37964630127 + 122.2727355957 ] }, "sm_volume": { @@ -17075,10 +9724,11 @@ } }, { - "name": "_rdc_NiCl+ ", - "symbol": "NiCl+", - "formula": "NiCl+ ", - "reaction": "NiCl+", + "name": "_rdc_SnOHCl aq", + "symbol": "Sn(OH)Cl@", + "formula": "Sn|2|OHCl@", + "formula_charge": 0, + "reaction": "Sn(OH)Cl@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17089,22 +9739,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -170.79708862305 + -111.49891662598 ] }, "sm_gibbs_energy": { "values": [ - -177352.64336248 + -378267.0697041 ] }, "sm_enthalpy": { "values": [ - -221082 + -461768 ] }, "sm_entropy_abs": { "values": [ - -70.600379943848 + 50.57294845581 ] }, "sm_volume": { @@ -17114,10 +9764,11 @@ } }, { - "name": "_rdc_NiCO3 aq. ", - "symbol": "NiCO3@", - "formula": "NiCO3@", - "reaction": "NiCO3@", + "name": "_rdc_SnO3-2 ( + 3 H2O = Sn(OH)6-2 )", + "symbol": "SnO3-2", + "formula": "Sn|4|O3-2", + "formula_charge": -2, + "reaction": "SnO3-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17128,22 +9779,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -337.63973999023 + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -597561.77652992 + -611792.02663082 ] }, "sm_enthalpy": { "values": [ - -729282 + -841948.75318241 ] }, "sm_entropy_abs": { "values": [ - -98.457565307617 + -282.34255981445 ] }, "sm_volume": { @@ -17153,10 +9804,11 @@ } }, { - "name": "_rdc_NiF+ ", - "symbol": "NiF+", - "formula": "NiF+ ", - "reaction": "NiF+", + "name": "_rdc_SnO3H- ( + 2 H2O = Sn(OH)5- )", + "symbol": "SnO3H-", + "formula": "Sn|4|O3H-", + "formula_charge": -1, + "reaction": "SnO3H-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17167,22 +9819,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -161.42669677734 + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -335519.50010424 + -671155.66375253 ] }, "sm_enthalpy": { "values": [ - -379863 + -841948.75318241 ] }, "sm_entropy_abs": { "values": [ - -82.806686401367 + -83.235939025879 ] }, "sm_volume": { @@ -17192,10 +9844,11 @@ } }, { - "name": "_rdc_NiHAsO4 aq ", - "symbol": "NiHAsO4@", - "formula": "NiHAs|5|O4@ ", - "reaction": "NiHAsO4@", + "name": "_rdc_SrUO2(CO3)3-2 ", + "symbol": "SrUO2(CO3)3-2", + "formula": "SrU|6|O2(CO3)3-2", + "formula_charge": -2, + "reaction": "SrUO2(CO3)3-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17206,22 +9859,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -245.6650390625 + -871.48919677734 ] }, "sm_gibbs_energy": { "values": [ - -776744.32188971 + -3253713.0089509 ] }, "sm_enthalpy": { "values": [ - -960295 + -3595906 ] }, "sm_entropy_abs": { "values": [ - -75.020889282227 + 234.40414428711 ] }, "sm_volume": { @@ -17231,10 +9884,11 @@ } }, { - "name": "_rdc_NiHCO3+ ", - "symbol": "NiHCO3+", - "formula": "NiHCO3+ ", - "reaction": "NiHCO3+", + "name": "_rdc_TcCO3(OH)2 aq ", + "symbol": "TcCO3(OH)2@", + "formula": "Tc|4|CO3(OH)2@", + "formula_charge": 0, + "reaction": "TcCO3(OH)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17245,22 +9899,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -83.155563354492 + 101.4892501831 ] }, "sm_gibbs_energy": { "values": [ - -638254.04203093 + -963793.5485844 ] }, "sm_enthalpy": { "values": [ - -743981.00426741 + -994124.55285181 ] }, "sm_entropy_abs": { "values": [ - -11.27214050293 + 580.04803466797 ] }, "sm_volume": { @@ -17270,10 +9924,11 @@ } }, { - "name": "_rdc_NiHPO4 aq. ", - "symbol": "NiHPO4@", - "formula": "NiHP|5|O4@ ", - "reaction": "NiHPO4@", + "name": "_rdc_TcCO3(OH)3-", + "symbol": "TcCO3(OH)3-", + "formula": "Tc|4|CO3(OH)3-", + "formula_charge": -1, + "reaction": "TcCO3(OH)3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17284,35 +9939,36 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -290.80276489258 + -289.3330078125 ] }, "sm_gibbs_energy": { "values": [ - -1152155.5281943 + -1153605.4623403 ] }, "sm_enthalpy": { "values": [ - -1346117 + -1238146 ] }, "sm_entropy_abs": { "values": [ - -103.94715881348 + 631.48150634766 ] }, "sm_volume": { "values": [ - 0 + -4.1723251342773e-7 ] } }, { - "name": "_rdc_NiHP2O7- ", - "symbol": "NiHP2O7-", - "formula": "NiHP2O7-", - "reaction": "NiHP2O7-", + "name": "_rdc_TcO(OH)+", + "symbol": "TcO(OH)+", + "formula": "Tc|4|O(OH)+", + "formula_charge": 1, + "reaction": "TcO(OH)+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17323,22 +9979,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -608.65930175781 + -75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -2050347.6686449 + -339922.10507734 ] }, "sm_enthalpy": { "values": [ - -2304482 + -276954 ] }, "sm_entropy_abs": { "values": [ - 108.38865661621 + 448.826171875 ] }, "sm_volume": { @@ -17348,10 +10004,11 @@ } }, { - "name": "_rdc_NiHS+ ", - "symbol": "NiHS+", - "formula": "NiHS|-2|+ ", - "reaction": "NiHS+", + "name": "_rdc_TcO(OH)3-", + "symbol": "TcO(OH)3-", + "formula": "Tc|4|O(OH)3-", + "formula_charge": -1, + "reaction": "TcO(OH)3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17362,22 +10019,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -142.23371887207 + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -65031.231170136 + -737800.34186282 ] }, "sm_enthalpy": { "values": [ - -70188 + -848716 ] }, "sm_entropy_abs": { "values": [ - 44.628761291504 + 332.13095092773 ] }, "sm_volume": { @@ -17387,10 +10044,11 @@ } }, { - "name": "_rdc_NiHSiO3+ (+ H2O = NiSiO(OH)3+) ", - "symbol": "NiHSiO3+", - "formula": "NiHSiO3+ ", - "reaction": "NiHSiO3+", + "name": "_rdc_TcO+2", + "symbol": "TcO+2", + "formula": "Tc|4|O+2", + "formula_charge": 2, + "reaction": "TcO+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17401,22 +10059,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -135.50666809082 + -150.72105407715 ] }, "sm_gibbs_energy": { "values": [ - -1096164.6747949 + -111301.16812373 ] }, "sm_enthalpy": { "values": [ - -1198651 + -131467.95708466 ] }, "sm_entropy_abs": { "values": [ - 12.665658950806 + -63.266525268555 ] }, "sm_volume": { @@ -17426,10 +10084,11 @@ } }, { - "name": "_rdc_NiNH3+2 ", - "symbol": "NiNH3+2", - "formula": "NiN|-3|H3+2 ", - "reaction": "NiNH3+2", + "name": "_rdc_Th(CO3)5-6", + "symbol": "Th(CO3)5-6", + "formula": "Th|4|(CO3)5-6", + "formula_charge": -6, + "reaction": "Th(CO3)5-6", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17440,22 +10099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 28.586277008057 + -1445.9096679688 ] }, "sm_gibbs_energy": { "values": [ - -87687.713483521 + -3521863.3029589 ] }, "sm_enthalpy": { "values": [ - -135501 + -4145077 ] }, "sm_entropy_abs": { "values": [ - 30.646133422852 + -79.104164123535 ] }, "sm_volume": { @@ -17465,10 +10124,11 @@ } }, { - "name": "_rdc_NiNO3+ ", - "symbol": "NiNO3+", - "formula": "NiN|5|O3+ ", - "reaction": "NiNO3+", + "name": "_rdc_Th(H2PO4)2+2 ", + "symbol": "Th(H2PO)2+2", + "formula": "Th|4|(H2P|5|O4)2+2", + "formula_charge": 2, + "reaction": "Th(H2PO)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17479,22 +10139,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -115.10911560059 + 198.05058288574 ] }, "sm_gibbs_energy": { "values": [ - -159365.02101547 + -3025437.8605918 ] }, "sm_enthalpy": { "values": [ - -260860 + -3344812 ] }, "sm_entropy_abs": { "values": [ - 27.647430419922 + 14.082176208496 ] }, "sm_volume": { @@ -17504,10 +10164,11 @@ } }, { - "name": "_rdc_NiOH+ ", - "symbol": "NiOH+", - "formula": "NiOH+ ", - "reaction": "NiOH+", + "name": "_rdc_Th(H3ph)(H2ph)+3 ", + "symbol": "Th(H3ph)(H2ph)+3", + "formula": "Th|4|(H3P|5|O4)(H2P|5|O4)+3 ", + "formula_charge": 3, + "reaction": "Th(H3ph)(H2ph)+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17518,22 +10179,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 27.053806304932 + 198.05058288574 ] }, "sm_gibbs_energy": { "values": [ - -228334.27902489 + -3020985.5878077 ] }, "sm_enthalpy": { "values": [ - -286052 + -3344812 ] }, "sm_entropy_abs": { "values": [ - -61.139953613281 + -0.85082244873047 ] }, "sm_volume": { @@ -17543,10 +10204,11 @@ } }, { - "name": "_rdc_NiP2O7-2 ", - "symbol": "NiP2O7-2", - "formula": "NiP2O7-2", - "reaction": "NiP2O7-2", + "name": "_rdc_Th(IO3)2+2 ", + "symbol": "Th(IO3)2+2", + "formula": "Th|4|(I|5|O3)2+2", + "formula_charge": 2, + "reaction": "Th(IO3)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17557,22 +10219,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -608.65930175781 + 0.75531178712845 ] }, "sm_gibbs_energy": { "values": [ - -2017183.9444452 + -998125.05295561 ] }, "sm_enthalpy": { "values": [ - -2321782 + -1021858 ] }, "sm_entropy_abs": { "values": [ - -60.867523193359 + 573.07373046875 ] }, "sm_volume": { @@ -17582,10 +10244,11 @@ } }, { - "name": "_rdc_NiSCN+ ", - "symbol": "NiSCN+", - "formula": "NiS|0|C|-1|N|0|+", - "reaction": "NiSCN+", + "name": "_rdc_Th(IO3)3+ ", + "symbol": "Th(IO3)3+", + "formula": "Th|4|(I|5|O3)3+", + "formula_charge": 1, + "reaction": "Th(IO3)3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17596,22 +10259,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -87.998336791992 + 0.75531178712845 ] }, "sm_gibbs_energy": { "values": [ - 36762.44392401 + -1141346.3748453 ] }, "sm_enthalpy": { "values": [ - 10629 + -1148526 ] }, "sm_entropy_abs": { "values": [ - 10.219834327698 + 1059.7108154297 ] }, "sm_volume": { @@ -17621,10 +10284,11 @@ } }, { - "name": "_rdc_NiSO4 aq ", - "symbol": "NiSO4@", - "formula": "NiS|6|O4@", - "reaction": "NiSO4@", + "name": "_rdc_Th(NO3)2+2 ", + "symbol": "Th(NO3)2+2", + "formula": "Th|4|(N|5|O3)2+2 ", + "formula_charge": 2, + "reaction": "Th(NO3)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17635,22 +10299,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -314.3974609375 + -132.84948730469 ] }, "sm_gibbs_energy": { "values": [ - -803478.89877269 + -939942.49667115 ] }, "sm_enthalpy": { "values": [ - -958008 + -1182300 ] }, "sm_entropy_abs": { "values": [ - -46.064834594727 + -84.682807922363 ] }, "sm_volume": { @@ -17660,10 +10324,11 @@ } }, { - "name": "_rdc_NiSeCN+ ", - "symbol": "NiSeCN+", - "formula": "NiSe|0|C|-1|N|0|+ ", - "reaction": "NiSeCN+", + "name": "_rdc_Th(OH)2(CO3)2-2 ", + "symbol": "Th(OH)2(CO3)2-2", + "formula": "Th|4|(OH)2(CO3)2-2 ", + "formula_charge": -2, + "reaction": "Th(OH)2(CO3)2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17674,22 +10339,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -48.306720733643 + -850.58685302734 ] }, "sm_gibbs_energy": { "values": [ - 80390.765605247 + -2285563.9467384 ] }, "sm_enthalpy": { "values": [ - 69329 + -2579162 ] }, "sm_entropy_abs": { "values": [ - 71.062484741211 + 160.51104736328 ] }, "sm_volume": { @@ -17699,10 +10364,11 @@ } }, { - "name": "_rdc_NiSeO4@ ", - "symbol": "NiSeO4@", - "formula": "NiSe|6|O4@ ", - "reaction": "NiSeO4@", + "name": "_rdc_Th(OH)2+2 ", + "symbol": "Th(OH)2+2", + "formula": "Th|4|(OH)2+2", + "formula_charge": 2, + "reaction": "Th(OH)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -17713,22 +10379,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 2.7854881286621 + 151.47636413574 ] }, "sm_gibbs_energy": { "values": [ - -500357.39866846 + -1143980.1394082 ] }, "sm_enthalpy": { "values": [ - -657471 + -1254584 ] }, "sm_entropy_abs": { "values": [ - -44.817272186279 + -114.01298522949 ] }, "sm_volume": { @@ -17738,10 +10404,11 @@ } }, { - "name": "NO3-", - "symbol": "NO3-", - "formula": "NO3-", - "formula_charge": -1, + "name": "_rdc_Th(OH)2CO3 aq. 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"formula": "Np|3|Cl2+", - "reaction": "NpCl2+", + "name": "_rdc_Th2(OH)3+5 ", + "symbol": "Th2(OH)3+5", + "formula": "Th|4|2(OH)3+5 ", + "formula_charge": 5, + "reaction": "Th2(OH)3+5", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18163,22 +10739,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -244.98072814941 + 227.59220886231 ] }, "sm_gibbs_energy": { "values": [ - -771256.04889711 + -2082742.3141896 ] }, "sm_enthalpy": { "values": [ - -861422 + -2394687 ] }, "sm_entropy_abs": { "values": [ - -94.29712677002 + -765.61608886719 ] }, "sm_volume": { @@ -18188,10 +10764,11 @@ } }, { - "name": "_rdc_NpCO3+ ", - "symbol": "NpCO3+", - "formula": "Np|3|CO3+", - "reaction": "NpCO3+", + "name": "_rdc_Th4(OH)12+4 ", + "symbol": "Th4(OH)12+4", + "formula": "Th|4|4(OH)12+4 ", + "formula_charge": 4, + "reaction": "Th4(OH)12+4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18202,22 +10779,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -289.3330078125 + 907.34759521484 ] }, "sm_gibbs_energy": { "values": [ - 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"symbol": "Np(OH)+2", - "formula": "Np|3|OH+2", - "reaction": "Np(OH)+2", + "name": "_rdc_ThCl+3 ", + "symbol": "ThCl+3", + "formula": "Th|4|Cl+3", + "formula_charge": 3, + "reaction": "ThCl+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18358,22 +10939,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 75.360527038574 + -121.73505401611 ] }, "sm_gibbs_energy": { "values": [ - -711268.31418965 + -845997.67145259 ] }, "sm_enthalpy": { "values": [ - -813081 + -935633 ] }, "sm_entropy_abs": { "values": [ - -253.86209106445 + -333.31869506836 ] }, "sm_volume": { @@ -18383,10 +10964,11 @@ } }, { - "name": "_rdc_NpSO4+ ", - "symbol": "NpSO4+", - "formula": "Np|3|SO4+", - "reaction": "NpSO4+", + "name": "_rdc_ThF+3 ", + "symbol": "ThF+3", + "formula": "Th|4|F+3", + "formula_charge": 3, + "reaction": "ThF+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18397,22 +10979,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -266.09072875977 + -112.36466217041 ] }, "sm_gibbs_energy": { "values": [ - 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"reaction": "Np(OH)3+", + "name": "_rdc_ThF6-2 ", + "symbol": "ThF6-2", + "formula": "Th|4|F6-2", + "formula_charge": -2, + "reaction": "ThF6-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18553,22 +11139,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 226.08157348633 + -677.96453857422 ] }, "sm_gibbs_energy": { "values": [ - -1187366.4823134 + -2562356.0685642 ] }, "sm_enthalpy": { "values": [ - -1413643 + -2780874 ] }, "sm_entropy_abs": { "values": [ - -270.23663330078 + 57.924423217773 ] }, "sm_volume": { @@ -18578,10 +11164,11 @@ } }, { - "name": "_rdc_Np(OH)4 aq", - "symbol": "Np(OH)4@", - "formula": "Np|4|(OH)4@", - "reaction": "Np(OH)4@", + "name": "_rdc_ThH2PO4+3 ", + "symbol": "ThH2PO4+3", + "formula": "Th|4|H2P|5|O4+3", + "formula_charge": 3, + "reaction": "ThH2PO4+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18592,22 +11179,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 301.4421081543 + 99.402946472168 ] }, "sm_gibbs_energy": { "values": [ - -1393155.2511432 + -1867218.7450067 ] }, "sm_enthalpy": { "values": [ - 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"formula_charge": 4, + "name": "_rdc_ThOH(CO3)4-5 ", + "symbol": "ThOH(CO3)4-5", + "formula": "Th|4|OH(CO3)4-5 ", + "formula_charge": -5, + "reaction": "ThOH(CO3)4-5", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18746,79 +11337,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -1292.9147949219 ] }, "sm_gibbs_energy": { "values": [ - -491800 - ], - "errors": [ - 5600 - ], - "units": [ - "J/mol" + -3177408.2963012 ] }, "sm_enthalpy": { "values": [ - -556000 - ], - "errors": [ - 4200 - ], - "units": [ - "J/mol" + -3699775 ] }, "sm_entropy_abs": { "values": [ - -426.39999389648 - ], - "errors": [ - 12.39999961853 - ], - "units": [ - "J/(mol*K)" + 48.250202178955 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_NpCl+3", - "symbol": "NpCl+3", - "formula": "Np|4|Cl+3", - "reaction": "NpCl+3", + "name": "_rdc_ThOH+3", + "symbol": "Th(OH)+3", + "formula": "Th|4|OH+3", + "formula_charge": 3, + "reaction": "Th(OH)+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18829,22 +11379,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -122.49036407471 + 76.115837097168 ] }, "sm_gibbs_energy": { "values": [ - -631652.0630464 + -927916.89492266 ] }, "sm_enthalpy": { "values": [ - -723111 + -1010203 ] }, "sm_entropy_abs": { "values": [ - -340.94766235352 + -252.29165649414 ] }, "sm_volume": { @@ -18854,10 +11404,11 @@ } }, { - "name": "_rdc_NpCO3(OH)3- ", - "symbol": "NpCO3(OH)3-", - "formula": "Np|4|CO3(OH)3-", - "reaction": "NpCO3(OH)3-", + "name": "_rdc_ThSCN+3 ", + "symbol": "ThSCN+3", + "formula": "Th|4|S|0|C|0|N|-1|+3 ", + "formula_charge": 3, + "reaction": "ThSCN+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18868,22 +11419,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -63.251426696777 + -38.936305999756 ] }, "sm_gibbs_energy": { "values": [ - -1742747.0840619 + -623720.08406187 ] }, "sm_enthalpy": { "values": [ - -2088954 + -692122 ] }, "sm_entropy_abs": { "values": [ - -228.34027099609 + -240.29824829102 ] }, "sm_volume": { @@ -18893,10 +11444,11 @@ } }, { - "name": "_rdc_NpF+3", - "symbol": "NpF+3", - "formula": "Np|4|F+3", - "reaction": "NpF+3", + "name": "_rdc_ThSi3O9-2 ", + "symbol": "ThSi3O9-2", + "formula": "ThSi3O9-2 ", + "formula_charge": -2, + "reaction": "ThSi3O9-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18907,22 +11459,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -113.119972229 + -728.61511230469 ] }, "sm_gibbs_energy": { "values": [ - -824695.05659717 + -3758102.43154 ] }, "sm_enthalpy": { "values": [ - -889892 + -4259358 ] }, "sm_entropy_abs": { "values": [ - -263.01095581055 + -519.12231445312 ] }, "sm_volume": { @@ -18932,10 +11484,11 @@ } }, { - "name": "_rdc_NpF2+2", - "symbol": "NpF2+2", - "formula": "Np|4|F2+2", - "reaction": "NpF2+2", + "name": "_rdc_ThSO4+2 ", + "symbol": "ThSO4+2", + "formula": "ThSO4+2", + "formula_charge": 2, + "reaction": "ThSO4+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18946,22 +11499,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -226.23994445801 + -265.33541870117 ] }, "sm_gibbs_energy": { "values": [ - -1144918.2598857 + -1484681.6193309 ] }, "sm_enthalpy": { "values": [ - -1226784 + -1657299 ] }, "sm_entropy_abs": { "values": [ - -152.18559265137 + -215.4821472168 ] }, "sm_volume": { @@ -18971,10 +11524,11 @@ } }, { - "name": "_rdc_NpHSiO3+3 ( + H2O = NpSiO(OH)3+3 ) ", - "symbol": "NpHSiO3+3", - "formula": "Np|4|HSiO3+3", - "reaction": "NpHSiO3+3", + "name": "_rdc_U(CO3)4-4", + "symbol": "U(CO3)4-4", + "formula": "U|4|(CO3)4-4", + "formula_charge": -4, + "reaction": "U(CO3)4-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -18985,22 +11539,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -87.199951171875 + -1154.9133300781 ] }, "sm_gibbs_energy": { "values": [ - -1570328.0807465 + -2842801.2403295 ] }, "sm_enthalpy": { "values": [ - -1700680 + -3292370 ] }, "sm_entropy_abs": { "values": [ - -191.05749511719 + 57.560211181641 ] }, "sm_volume": { @@ -19010,10 +11564,11 @@ } }, { - "name": "_rdc_NpI+3 ", - "symbol": "NpI+3", - "formula": "Np|4|I+3", - "reaction": "NpI+3", + "name": "_rdc_U(CO3)5-6", + "symbol": "U(CO3)5-6", + "formula": "U|4|(CO3)5-6", + "formula_charge": -6, + "reaction": "U(CO3)5-6", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19024,22 +11579,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -117.56981658935 + -1444.2463378906 ] }, "sm_gibbs_energy": { "values": [ - -552285.0630464 + -3364390.2332548 ] }, "sm_enthalpy": { "values": [ - -612908 + -3987681 ] }, "sm_entropy_abs": { "values": [ - -290.99069213867 + -80.961372375488 ] }, "sm_volume": { @@ -19049,10 +11604,11 @@ } }, { - "name": "_rdc_NpNO3+3", - "symbol": "Np(NO3)+3", - "formula": "Np|4|NO3+3", - "reaction": "Np(NO3)+3", + "name": "_rdc_U(OH)2+2 ", + "symbol": "U(OH)2+2", + "formula": "U|4|(OH)2+2 ", + "formula_charge": 2, + "reaction": "U(OH)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19063,22 +11619,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -66.802398681641 + 153.13973999023 ] }, "sm_gibbs_energy": { "values": [ - -613550.27985877 + -997923.15376597 ] }, "sm_enthalpy": { "values": [ - -762889 + -1162888 ] }, "sm_entropy_abs": { "values": [ - -243.08274841309 + -297.93936157227 ] }, "sm_volume": { @@ -19088,10 +11644,11 @@ } }, { - "name": "_rdc_NpOH+3", - "symbol": "Np(OH)+3", - "formula": "Np|4|OH+3", - "reaction": "Np(OH)+3", + "name": "_rdc_U(OH)3+ ", + "symbol": "U(OH)3+", + "formula": "U|4|(OH)3+ ", + "formula_charge": 1, + "reaction": "U(OH)3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19102,22 +11659,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 75.360527038574 + 228.5002746582 ] }, "sm_gibbs_energy": { "values": [ - -732122.42311701 + -1214557.2024546 ] }, "sm_enthalpy": { "values": [ - -841881 + -1448769 ] }, "sm_entropy_abs": { "values": [ - -345.94732666016 + -296.93789672852 ] }, "sm_volume": { @@ -19127,10 +11684,11 @@ } }, { - "name": "_rdc_NpSCN+3 ", - "symbol": "NpSCN+3", - "formula": "Np|4|S|0|C|0|N|-1|+3", - "reaction": "NpSCN+3", + "name": "_rdc_U(OH)4 aq. ", + "symbol": "U(OH)4@", + "formula": "U|4|(OH)4@ ", + "formula_charge": 0, + "reaction": "U(OH)4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19141,22 +11699,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -39.69161605835 + 303.86080932617 ] }, "sm_gibbs_energy": { "values": [ - -416224.1260928 + -1421487.5796907 ] }, "sm_enthalpy": { "values": [ - -486600 + -1734650 ] }, "sm_entropy_abs": { "values": [ - -248.43148803711 + -328.4826965332 ] }, "sm_volume": { @@ -19166,10 +11724,11 @@ } }, { - "name": "_rdc_NpSO4+2", - "symbol": "Np(SO4)+2", - "formula": "Np|4|S|6|O4+2", - "reaction": "Np(SO4)+2", + "name": "_rdc_U(SCN)2+2 ", + "symbol": "U(SCN)2+2", + "formula": "U|4|(S|0|C|0|N|-1|)2+2", + "formula_charge": 2, + "reaction": "U(SCN)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19180,22 +11739,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -266.09072875977 + -76.964538574219 ] }, "sm_gibbs_energy": { "values": [ - -1275359.0879119 + -368752.25905178 ] }, "sm_enthalpy": { "values": [ - -1435897 + -456326 ] }, "sm_entropy_abs": { "values": [ - -176.47996520996 + -107.51712799072 ] }, "sm_volume": { @@ -19205,10 +11764,11 @@ } }, { - "name": "_rdc_NpO2(CO3)2-3", - "symbol": "NpO2(CO3)2-3", - "formula": "Np|5|O2(CO3)2-3", - "reaction": "NpO2(CO3)2-3", + "name": "_rdc_UCO3(OH)3- ", + "symbol": "UCO3(OH)3-", + "formula": "U|4|CO3(OH)3- ", + "formula_charge": -1, + "reaction": "UCO3(OH)3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19219,22 +11779,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -582.666015625 + -60.832733154297 ] }, "sm_gibbs_energy": { "values": [ - -2001037.514462 + -1792199.1681237 ] }, "sm_enthalpy": { "values": [ - -2328822 + -2124080 ] }, "sm_entropy_abs": { "values": [ - -20.882019042969 + -180.37655639648 ] }, "sm_volume": { @@ -19244,10 +11804,11 @@ } }, { - "name": "_rdc_NpO2(CO3)2OH-4", - "symbol": "NpO2(CO3)2OH-4", - "formula": "Np|5|O2(CO3)2OH-4", - "reaction": "NpO2(CO3)2OH-4", + "name": "_rdc_UF+3 ", + "symbol": "UF+3", + "formula": "U|4|F+3 ", + "formula_charge": 3, + "reaction": "UF+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19258,22 +11819,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -507.30548095703 + -110.70127868652 ] }, "sm_gibbs_energy": { "values": [ - -2170694.3772361 + -865356.7559314 ] }, "sm_enthalpy": { "values": [ - -2614703 + -932118 ] }, "sm_entropy_abs": { "values": [ - -177.44281005859 + -268.34387207031 ] }, "sm_volume": { @@ -19283,10 +11844,11 @@ } }, { - "name": "_rdc_NpO2(CO3)3-5", - "symbol": "NpO2(CO3)3-5", - "formula": "Np|5|O2(CO3)3-5", - "reaction": "NpO2(CO3)3-5", + "name": "_rdc_UF2+2 ", + "symbol": "UF2+2", + "formula": "U|4|F2+2", + "formula_charge": 2, + "reaction": "UF2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19297,22 +11859,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -871.9990234375 + -223.82125854492 ] }, "sm_gibbs_energy": { "values": [ - -2523140.2311701 + -1187863.1760323 ] }, "sm_enthalpy": { "values": [ - -3017433 + -1265410 ] }, "sm_entropy_abs": { "values": [ - -135.20864868164 + -137.78608703613 ] }, "sm_volume": { @@ -19322,10 +11884,11 @@ } }, { - "name": "_rdc_NpO2(OH) aq", - "symbol": "NpO2(OH)@", - "formula": "Np|5|O2(OH)@", - "reaction": "NpO2(OH)@", + "name": "_rdc_UF3+ ", + "symbol": "UF3+", + "formula": "U|4|F3+", + "formula_charge": 1, + "reaction": "UF3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19336,22 +11899,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 71.360527038574 + -336.94122314453 ] }, "sm_gibbs_energy": { "values": [ - -1080482.1250504 + -1500038.0400571 ] }, "sm_enthalpy": { "values": [ - -1199296.882554 + -1596802 ] }, "sm_entropy_abs": { "values": [ - 24.972995758057 + -35.507865905762 ] }, "sm_volume": { @@ -19361,10 +11924,11 @@ } }, { - "name": "_rdc_NpO2(OH)2-", - "symbol": "NpO2(OH)2-", - "formula": "Np|5|O2(OH)2-", - "reaction": "NpO2(OH)2-", + "name": "_rdc_UF4 aq. ", + "symbol": "UF4@", + "formula": "U|4|F4@", + "formula_charge": 0, + "reaction": "UF4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19375,22 +11939,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 146.72105407715 + -450.06118774414 ] }, "sm_gibbs_energy": { "values": [ - -1247456.20807 + -1807189.8270948 ] }, "sm_enthalpy": { "values": [ - -1431352.30807 + -1941124.4270948 ] }, "sm_entropy_abs": { "values": [ - 39.945991516113 + 6.5539855957031 ] }, "sm_volume": { @@ -19400,10 +11964,11 @@ } }, { - "name": "_rdc_NpO2CO3-", - "symbol": "NpO2(CO3)-", - "formula": "Np|5|O2CO3-", - "reaction": "NpO2(CO3)-", + "name": "_rdc_UF5- ", + "symbol": "UF5-", + "formula": "U|4|F5-", + "formula_charge": -1, + "reaction": "UF5-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19414,22 +11979,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -293.3330078125 + -563.18115234375 ] }, "sm_gibbs_energy": { "values": [ - -1464093.8884734 + -2096875.0055178 ] }, "sm_enthalpy": { "values": [ - -1653511 + -2268086 ] }, "sm_entropy_abs": { "values": [ - -0.94046020507812 + 48.261131286621 ] }, "sm_volume": { @@ -19439,10 +12004,11 @@ } }, { - "name": "_rdc_NpO2F aq", - "symbol": "NpO2F@", - "formula": "Np|5|O2F@", - "reaction": "NpO2F@", + "name": "_rdc_UF6-2 ", + "symbol": "UF6-2", + "formula": "U|4|F6-2", + "formula_charge": -2, + "reaction": "UF6-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19453,22 +12019,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -117.119972229 + -676.30114746094 ] }, "sm_gibbs_energy": { "values": [ - -1196400.6504371 + -2390441.6525218 ] }, "sm_enthalpy": { "values": [ - -1313592 + -2603478 ] }, "sm_entropy_abs": { "values": [ - -36.106163024902 + 74.711013793945 ] }, "sm_volume": { @@ -19478,10 +12044,11 @@ } }, { - "name": "_rdc_NpO2HPO4-", - "symbol": "NpO2(HPO4)-", - "formula": "Np|5|O2HPO4-", - "reaction": "NpO2(HPO4)-", + "name": "_rdc_UI+3 ", + "symbol": "UI+3", + "formula": "U|4|I+3 ", + "formula_charge": 3, + "reaction": "UI+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19492,22 +12059,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -246.49603271484 + -115.15112304688 ] }, "sm_gibbs_energy": { "values": [ - -2013778.7239912 + -588894.05253867 ] }, "sm_enthalpy": { "values": [ - -2270346 + -648034 ] }, "sm_entropy_abs": { "values": [ - -22.894645690918 + -286.10293579102 ] }, "sm_volume": { @@ -19517,10 +12084,11 @@ } }, { - "name": "_rdc_NpO2HSiO3@ ( + H2O = NpO2SiO(OH)3 ) ", - "symbol": "NpO2HSiO3@", - "formula": "Np|5|O2HSiO3@", - "reaction": "NpO2HSiO3@", + "name": "_rdc_USCN+3 ", + "symbol": "USCN+3", + "formula": "U|4|S|0|C|0|N|-1|+3 ", + "formula_charge": 3, + "reaction": "USCN+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19531,22 +12099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -91.199951171875 + -37.272922515869 ] }, "sm_gibbs_energy": { "values": [ - -1962354.3042165 + -454088.88483187 ] }, "sm_enthalpy": { "values": [ - -2122880 + -541726 ] }, "sm_entropy_abs": { "values": [ - 109.03406524658 + -306.41217041016 ] }, "sm_volume": { @@ -19556,10 +12124,11 @@ } }, { - "name": "_rdc_NpO2IO3 ", - "symbol": "NpO2IO3@", - "formula": "Np|5|O2I|5|O3@", - "reaction": "NpO2IO3@", + "name": "_rdc_UO2(CO3)3-5 ", + "symbol": "UO2(CO3)3-5", + "formula": "U|5|O2(CO3)3-5 ", + "formula_charge": -5, + "reaction": "UO2(CO3)3-5", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19570,22 +12139,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -4 + -960.19061279297 ] }, "sm_gibbs_energy": { "values": [ - -1037322.0210155 + -2584700.892115 ] }, "sm_enthalpy": { "values": [ - -1104868 + -3051154 ] }, "sm_entropy_abs": { "values": [ - 394.78942871094 + -42.044178009033 ] }, "sm_volume": { @@ -19595,10 +12164,11 @@ } }, { - "name": "_rdc_NpO2SCN ", - "symbol": "NpO2SCN@", - "formula": "Np|5|O2S|0|C|0|N|-1|@", - "reaction": "NpO2SCN@", + "name": "_rdc_UO2(CO3)2-2 ", + "symbol": "UO2(CO3)2-2", + "formula": "U|6|O2(CO3)2-2", + "formula_charge": -2, + "reaction": "UO2(CO3)2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19609,22 +12179,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -43.69161605835 + -540.59460449219 ] }, "sm_gibbs_energy": { "values": [ - -815556.64336247 + -2103387.5781338 ] }, "sm_enthalpy": { "values": [ - -901800 + -2351221 ] }, "sm_entropy_abs": { "values": [ - 99.643608093262 + 181.72354125977 ] }, "sm_volume": { @@ -19634,10 +12204,11 @@ } }, { - "name": "_rdc_NpO2SO4-", - "symbol": "NpO2(SO4)-", - "formula": "Np|5|O2S|6|O4-", - "reaction": "NpO2(SO4)-", + "name": "_rdc_UO2(CO3)3-4 ", + "symbol": "UO2(CO3)3-4", + "formula": "U|6|O2(CO3)3-4", + "formula_charge": -4, + "reaction": "UO2(CO3)3-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19648,22 +12219,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -270.09072875977 + -829.92761230469 ] }, "sm_gibbs_energy": { "values": [ - -1654770.5384936 + -2661222.6379556 ] }, "sm_enthalpy": { "values": [ - -1864697 + -3084232 ] }, "sm_entropy_abs": { "values": [ - 59.164920806885 + 38.325454711914 ] }, "sm_volume": { @@ -19673,10 +12244,11 @@ } }, { - "name": "_rdc_NpO2(CO3)2-2", - "symbol": "NpO2(CO3)2-2", - "formula": "Np|6|O2(CO3)2-2", - "reaction": "NpO2(CO3)2-2", + "name": "_rdc_UO2(H2AsO4)2 aq. ", + "symbol": "UO2(H2AsO4)2@", + "formula": "U|6|O2(H2As|5|O4)2@", + "formula_charge": 0, + "reaction": "UO2(H2AsO4)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19687,22 +12259,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -578.666015625 + 253.6834564209 ] }, "sm_gibbs_energy": { "values": [ - -1946160.854351 + -2486492.332189 ] }, "sm_enthalpy": { "values": [ - -2211322 + -2824027 ] }, "sm_entropy_abs": { "values": [ - 123.87519073486 + 275.42001342773 ] }, "sm_volume": { @@ -19712,10 +12284,11 @@ } }, { - "name": "_rdc_NpO2(CO3)3-4", - "symbol": "NpO2(CO3)3-4", - "formula": "Np|6|O2(CO3)3-4", - "reaction": "NpO2(CO3)3-4", + "name": "_rdc_UO2H2PO4+", + "symbol": "UO2(H2PO4)+", + "formula": "U|6|O2(H2PO4)+", + "formula_charge": 1, + "reaction": "UO2(H2PO4)+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19726,22 +12299,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -867.9990234375 + 136.71907043457 ] }, "sm_gibbs_energy": { "values": [ - -2490410.7741392 + -2101528.0070746 ] }, "sm_enthalpy": { "values": [ - -2928533 + -2307244 ] }, "sm_entropy_abs": { "values": [ - -12.094223022461 + 82.110260009766 ] }, "sm_volume": { @@ -19751,10 +12324,11 @@ } }, { - "name": "_rdc_NpO2(HPO4)2-2", - "symbol": "NpO2(HPO4)2-2", - "formula": "Np|6|O2(HPO4)2-2", - "reaction": "NpO2(HPO4)2-2", + "name": "_rdc_UO2(H2PO4)2 aq", + "symbol": "UO2(H2PO4)2@", + "formula": "U|6|O2(H2PO4)2@", + "formula_charge": 0, + "reaction": "UO2(H2PO4)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19765,22 +12339,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -484.99206542969 + 235.36671447754 ] }, "sm_gibbs_energy": { "values": [ - -3028406.3992939 + -3241310.1468998 ] }, "sm_enthalpy": { "values": [ - -3444992 + -3595389 ] }, "sm_entropy_abs": { "values": [ - 22.532234191894 + 231.91271972656 ] }, "sm_volume": { @@ -19790,10 +12364,11 @@ } }, { - "name": "_rdc_NpO2(OH)3-", - "symbol": "NpO2(OH)3-", - "formula": "Np|6|O2(OH)3-", - "reaction": "NpO2(OH)3-", + "name": "_rdc_UO2H3PO4+2", + "symbol": "UO2(H3PO4)+2", + "formula": "U|6|O2(H3PO4)+2", + "formula_charge": 2, + "reaction": "UO2(H3PO4)+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19804,22 +12379,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 226.08157348633 + 136.71907043457 ] }, "sm_gibbs_energy": { "values": [ - -1393288.1593813 + -2099473.1119435 ] }, "sm_enthalpy": { "values": [ - -1718343 + -2307244 ] }, "sm_entropy_abs": { "values": [ - -265.52835083008 + 75.218109130859 ] }, "sm_volume": { @@ -19829,10 +12404,11 @@ } }, { - "name": "_rdc_NpO2(OH)4-2", - "symbol": "NpO2(OH)4-2", - "formula": "Np|6|O2(OH)4-2", - "reaction": "NpO2(OH)4-2", + "name": "_rdc_UO2HPO4 aq", + "symbol": "UO2(HPO4)@", + "formula": "U|6|O2(HPO4)@", + "formula_charge": 0, + "reaction": "UO2(HPO4)@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19843,22 +12419,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 301.4421081543 + -204.42459106445 ] }, "sm_gibbs_energy": { "values": [ - -1561974.6550101 + -2083079.224304 ] }, "sm_enthalpy": { "values": [ - -2004222 + -2311245 ] }, "sm_entropy_abs": { "values": [ - -425.34375 + 6.8128433227539 ] }, "sm_volume": { @@ -19868,10 +12444,11 @@ } }, { - "name": "_rdc_NpO2(SO4)2-2", - "symbol": "NpO2(SO4)2-2", - "formula": "Np|6|O2(SO4)2-2", - "reaction": "NpO2(SO4)2-2", + "name": "_rdc_UO2(IO3)2 aq. ", + "symbol": "UO2(IO3)2@", + "formula": "U|6|O2(I|5|O3)2@ ", + "formula_charge": 0, + "reaction": "UO2(IO3)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19882,22 +12459,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -532.18145751953 + 38.071437835693 ] }, "sm_gibbs_energy": { "values": [ - -2311645.7975454 + -1226440.870891 ] }, "sm_enthalpy": { "values": [ - -2654094 + -1272435 ] }, "sm_entropy_abs": { "values": [ - 122.44129943848 + 832.64007568359 ] }, "sm_volume": { @@ -19907,10 +12484,11 @@ } }, { - "name": "NpO2+2", - "symbol": "NpO2+2", - "formula": "Np|6|O2+2", - "formula_charge": 2, + "name": "_rdc_UO2(OH)2@ ", + "symbol": "UO2(OH)2@", + "formula": "U|6|O2(OH)2@", + "formula_charge": 0, + "reaction": "UO2(OH)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -19919,79 +12497,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 188.79249572754 ] }, "sm_gibbs_energy": { "values": [ - -795900 - ], - "errors": [ - 5600 - ], - "units": [ - "J/mol" + -1357626.2893241 ] }, "sm_enthalpy": { "values": [ - -860700 - ], - "errors": [ - 4700 - ], - "units": [ - "J/mol" + -1590861 ] }, "sm_entropy_abs": { "values": [ - -92.400001525879 - ], - "errors": [ - 10.5 - ], - "units": [ - "J/(mol*K)" + -191.08813476562 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_NpO2Cl+", - "symbol": "NpO2Cl+", - "formula": "Np|6|O2Cl+", - "reaction": "NpO2Cl+", + "name": "_rdc_UO2(OH)3- ", + "symbol": "UO2(OH)3-", + "formula": "U|6|O2(OH)3-", + "formula_charge": -1, + "reaction": "UO2(OH)3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20002,22 +12539,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -122.49036407471 + 264.15301513672 ] }, "sm_gibbs_energy": { "values": [ - -929473.21681237 + -1548574.1488736 ] }, "sm_enthalpy": { "values": [ - -1027809 + -1876742 ] }, "sm_entropy_abs": { "values": [ - -28.007015228271 + -276.23858642578 ] }, "sm_volume": { @@ -20027,10 +12564,11 @@ } }, { - "name": "_rdc_NpO2CO3 aq", - "symbol": "NpO2(CO3)@", - "formula": "Np|6|O2CO3@", - "reaction": "NpO2(CO3)@", + "name": "_rdc_UO2(OH)4-2 ", + "symbol": "UO2(OH)4-2", + "formula": "U|6|O2(OH)4-2", + "formula_charge": -2, + "reaction": "UO2(OH)4-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20041,22 +12579,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -289.3330078125 + 339.51354980469 ] }, "sm_gibbs_energy": { "values": [ - -1377080.9517283 + -1716404.4381977 ] }, "sm_enthalpy": { "values": [ - -1536011 + -2162623 ] }, "sm_entropy_abs": { "values": [ - 36.031158447266 + -438.92572021484 ] }, "sm_volume": { @@ -20066,10 +12604,11 @@ } }, { - "name": "_rdc_NpO2F+", - "symbol": "NpO2F+", - "formula": "Np|6|O2F+", - "reaction": "NpO2F+", + "name": "_rdc_UO2PO4-", + "symbol": "UO2(PO4)-", + "formula": "U|6|O2(PO4)-", + "formula_charge": -1, + "reaction": "UO2(PO4)-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20080,22 +12619,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -113.119972229 + -480.8454284668 ] }, "sm_gibbs_energy": { "values": [ - -1103736.7520814 + -2046776.3960693 ] }, "sm_enthalpy": { "values": [ - -1196090 + -2296887 ] }, "sm_entropy_abs": { "values": [ - -18.087959289551 + -66.789405822754 ] }, "sm_volume": { @@ -20105,10 +12644,11 @@ } }, { - "name": "_rdc_NpO2F2 aq", - "symbol": "NpO2F2@", - "formula": "Np|6|O2F2@", - "reaction": "NpO2F2@", + "name": "_rdc_UO2(SCN)2 aq. ", + "symbol": "UO2(SCN)2@", + "formula": "U|6|O2(S|0|C|0|N|-1|)2@", + "formula_charge": 0, + "reaction": "UO2(SCN)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20119,22 +12659,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -226.23994445801 + -41.311794281006 ] }, "sm_gibbs_energy": { "values": [ - -1402783.1194351 + -774290.97211836 ] }, "sm_enthalpy": { "values": [ - -1531482 + -857399 ] }, "sm_entropy_abs": { "values": [ - 26.740989685059 + 243.29043579102 ] }, "sm_volume": { @@ -20144,10 +12684,11 @@ } }, { - "name": "_rdc_NpO2H2PO4+", - "symbol": "NpO2(H2PO4)+", - "formula": "Np|6|O2H2PO4+", - "reaction": "NpO2(H2PO4)+", + "name": "_rdc_UO2(SCN)3- ", + "symbol": "UO2(SCN)3-", + "formula": "U|6|O2(S|0|C|0|N|-1|)3-", + "formula_charge": -1, + "reaction": "UO2(SCN)3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20158,22 +12699,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -28.730281829834 + -81.003410339355 ] }, "sm_gibbs_energy": { "values": [ - -1945156.6995427 + -686499.88826496 ] }, "sm_enthalpy": { "values": [ - -2157088 + -783899 ] }, "sm_entropy_abs": { "values": [ - 61.534957885742 + 394.04040527344 ] }, "sm_volume": { @@ -20183,10 +12724,11 @@ } }, { - "name": "_rdc_NpO2HPO4 aq", - "symbol": "NpO2(HPO4)@", - "formula": "Np|6|O2HPO4@", - "reaction": "NpO2(HPO4)@", + "name": "_rdc_UO2(SO4)3-4 ", + "symbol": "UO2(SO4)3-4", + "formula": "U|6|O2(S|6|O4)3-4 ", + "formula_charge": -4, + "reaction": "UO2(SO4)3-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20197,22 +12739,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -242.49603271484 + -760.20074462891 ] }, "sm_gibbs_energy": { "values": [ - -1920429.8605918 + -3203228.2869334 ] }, "sm_enthalpy": { "values": [ - -2152846 + -3748190 ] }, "sm_entropy_abs": { "values": [ - -7.173828125 + 15.97749710083 ] }, "sm_volume": { @@ -20222,10 +12764,11 @@ } }, { - "name": "_rdc_NpO2HSiO3+ ( + H2O = NpO2SiO(OH)3+ ) ", - "symbol": "NpO2HSiO3+", - "formula": "Np|6|O2HSiO3+ ", - "reaction": "NpO2HSiO3+", + "name": "_rdc_UO2(SeO4)2-2 ", + "symbol": "UO2(SeO4)2-2", + "formula": "U|6|O2(Se|6|O4)2-2 ", + "formula_charge": -2, + "reaction": "UO2(SeO4)2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20236,22 +12779,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -87.199951171875 + 140.255859375 ] }, "sm_gibbs_energy": { "values": [ - -1851595.9126227 + -1849329.7831876 ] }, "sm_enthalpy": { "values": [ - -2005380 + -2226099 ] }, "sm_entropy_abs": { "values": [ - 66.36304473877 + 26.890964508057 ] }, "sm_volume": { @@ -20261,10 +12804,11 @@ } }, { - "name": "_rdc_NpO2IO3+ ", - "symbol": "NpO2IO3+", - "formula": "Np|6|O2I|5|O3+ ", - "reaction": "NpO2IO3+", + "name": "_rdc_UO2CO3 aq. ", + "symbol": "UO2CO3@", + "formula": "U|6|O2CO3@", + "formula_charge": 0, + "reaction": "UO2CO3@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20275,22 +12819,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 0 + -251.26156616211 ] }, "sm_gibbs_energy": { "values": [ - -929417.65043712 + -1537332.9377875 ] }, "sm_enthalpy": { "values": [ - -987366 + -1689410 ] }, "sm_entropy_abs": { "values": [ - 361.69085693359 + 58.747055053711 ] }, "sm_volume": { @@ -20300,10 +12844,11 @@ } }, { - "name": "_rdc_NpO2OH+", - "symbol": "NpO2(OH)+", - "formula": "Np|6|O2OH+", - "reaction": "NpO2(OH)+", + "name": "_rdc_UO2CO3F- ", + "symbol": "UO2CO3F-", + "formula": "U|6|O2CO3F- ", + "formula_charge": -1, + "reaction": "UO2CO3F-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20314,22 +12859,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 75.360527038574 + -364.38153076172 ] }, "sm_gibbs_energy": { "values": [ - -1003971.9856422 + -1840831.5779253 ] }, "sm_enthalpy": { "values": [ - -1146581 + -2029802 ] }, "sm_entropy_abs": { "values": [ - -120.11582183838 + 101.73891448975 ] }, "sm_volume": { @@ -20339,10 +12884,11 @@ } }, { - "name": "_rdc_NpO2SO4 aq", - "symbol": "NpO2(SO4)@", - "formula": "Np|6|O2S|6|O4@", - "reaction": "NpO2(SO4)@", + "name": "_rdc_UO2CO3F2-2 ", + "symbol": "UO2CO3F2-2", + "formula": "U|6|O2CO3F2-2 ", + "formula_charge": -2, + "reaction": "UO2CO3F2-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20353,22 +12899,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -266.09072875977 + -477.50152587891 ] }, "sm_gibbs_energy": { "values": [ - -1559081.3778615 + -2132971.2144216 ] }, "sm_enthalpy": { "values": [ - -1753695 + -2365194 ] }, "sm_entropy_abs": { "values": [ - 45.235233306885 + 123.40257263184 ] }, "sm_volume": { @@ -20378,10 +12924,11 @@ } }, { - "name": "_rdc_NpO2SiO3@ ( + H2O = NpO2SiO2(OH)2 ) ", - "symbol": "NpO2SiO3@", - "formula": "Np|6|O2SiO3@", - "reaction": "NpO2SiO3@", + "name": "_rdc_UO2CO3F3-3 ", + "symbol": "UO2CO3F3-3", + "formula": "U|6|O2CO3F3-3 ", + "formula_charge": -3, + "reaction": "UO2CO3F3-3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20392,22 +12939,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -243.12347412109 + -590.62145996094 ] }, "sm_gibbs_energy": { "values": [ - -1828592.6935104 + -2419345.7284667 ] }, "sm_enthalpy": { "values": [ - -1949310 + -2700586 ] }, "sm_entropy_abs": { "values": [ - 177.26428222656 + 125.72992706299 ] }, "sm_volume": { @@ -20417,10 +12964,11 @@ } }, { - "name": "NpO2+", - "symbol": "NpO2+", - "formula": "NpO2+", + "name": "_rdc_UO2F+ ", + "symbol": "UO2F+", + "formula": "U|6|O2F+ ", "formula_charge": 1, + "reaction": "UO2F+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20429,79 +12977,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - -4 - ], - "errors": [ - 25 - ], - "units": [ - "J/(mol*K)" + -75.048538208008 ] }, "sm_gibbs_energy": { "values": [ - -907800 - ], - "errors": [ - 5600 - ], - "units": [ - "J/mol" + -1263817.4968796 ] }, "sm_enthalpy": { "values": [ - -978200 - ], - "errors": [ - 4600 - ], - "units": [ - "J/mol" + -1352791 ] }, "sm_entropy_abs": { "values": [ - -45.900001525879 - ], - "errors": [ - 10.699999809265 - ], - "units": [ - "J/(mol*K)" + -7.0146560668945 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "O2 aq", - "symbol": "O2@", - "formula": "O|0|2@", + "name": "_rdc_UO2F2 aq. ", + "symbol": "UO2F2@", + "formula": "U|6|O2F2@ ", "formula_charge": 0, + "reaction": "UO2F2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20510,94 +13017,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.57889002561569, - 635.35992431641, - 3.252799987793, - -30417, - 35.353000640869, - 83725.9765625, - -39430, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 234.13288879394 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -188.16850280762 ] }, "sm_gibbs_energy": { "values": [ - 16446 - ], - "units": [ - "J/mol" + -1566517.0111331 ] }, "sm_enthalpy": { "values": [ - -12237 - ], - "units": [ - "J/mol" + -1687783 ] }, "sm_entropy_abs": { "values": [ - 108.95140075684 - ], - "units": [ - "J/(mol*K)" + 51.40860748291 ] }, "sm_volume": { "values": [ - 3.0500888824463 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "OH-", - "symbol": "OH-", - "formula": "OH-", + "name": "_rdc_UO2F3- ", + "symbol": "UO2F3-", + "formula": "U|6|O2F3- ", "formula_charge": -1, + "reaction": "UO2F3-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20606,94 +13057,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.12526999413967, - 7.3800001144409, - 1.8423000574112, - -27821, - 4.1500000953674, - -103460, - 172460, - 1.3999999761581 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -136.33808898926 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -301.28848266602 ] }, "sm_gibbs_energy": { "values": [ - -157270 - ], - "units": [ - "J/mol" + -1860083.6581372 ] }, "sm_enthalpy": { "values": [ - -230009 - ], - "units": [ - "J/mol" + -2022925 ] }, "sm_entropy_abs": { "values": [ - -10.711039543152 - ], - "units": [ - "J/(mol*K)" + 78.696990966797 ] }, "sm_volume": { "values": [ - -0.47078430652618 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_P2O7-4 ", - "symbol": "P2O7-4", - "formula": "P2O7-4", - "reaction": "P2O7-4", + "name": "_rdc_UO2F4-2 ", + "symbol": "UO2F4-2", + "formula": "U|6|O2F4-2 ", + "formula_charge": -2, + "reaction": "UO2F4-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20704,22 +13099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -560.35260009766 + -414.40844726562 ] }, "sm_gibbs_energy": { "values": [ - -1921746.7375151 + -2147200.2176463 ] }, "sm_enthalpy": { "values": [ - -2298411 + -2360377 ] }, "sm_entropy_abs": { "values": [ - -201.76809692383 + 76.603889465332 ] }, "sm_volume": { @@ -20729,10 +13124,11 @@ } }, { - "name": "Pd+2", - "symbol": "Pd+2", - "formula": "Pd+2", - "formula_charge": 2, + "name": "_rdc_UO2H2AsO4+ ", + "symbol": "UO2H2AsO4+", + "formula": "U|6|O2H2As|5|O4+", + "formula_charge": 1, + "reaction": "UO2H2AsO4+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20741,94 +13137,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.036309998482466, - -866.02001953125, - 9.1358995437622, - -24209, - 17.190700531006, - -41915, - 155790, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -23.094264984131 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 145.87744140625 ] }, "sm_gibbs_energy": { "values": [ - 176565 - ], - "units": [ - "J/mol" + -1726373.7763215 ] }, "sm_enthalpy": { "values": [ - 177930 - ], - "units": [ - "J/mol" + -1921563 ] }, "sm_entropy_abs": { "values": [ - -88.282402038574 - ], - "units": [ - "J/(mol*K)" + 111.42611694336 ] }, "sm_volume": { "values": [ - -1.9876832962036 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_Pd(NH3)2+2", - "symbol": "Pd(NH3)2+2", - "formula": "Pd|2|(N|-3|H3)2+2", - "reaction": "Pd(NH3)2+2", + "name": "_rdc_UO2H2PO4H3PO4+ = UO2H5(PO4)2+", + "symbol": "UO2H5(PO4)2+", + "formula": "U|6|O2H5(PO4)2+", + "formula_charge": 1, + "reaction": "UO2H5(PO4)2+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20839,22 +13179,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 130.69172668457 + 235.36671447754 ] }, "sm_gibbs_energy": { "values": [ - 17626.222427723 + -3247075.269351 ] }, "sm_enthalpy": { "values": [ - 14870 + -3595389 ] }, "sm_entropy_abs": { "values": [ - 481.54162597656 + 251.24903869629 ] }, "sm_volume": { @@ -20864,10 +13204,11 @@ } }, { - "name": "_rdc_Pd(NH3)3+2", - "symbol": "Pd(NH3)3+2", - "formula": "Pd|2|(N|-3|H3)3+2", - "reaction": "Pd(NH3)3+2", + "name": "_rdc_UO2HAsO4@ ", + "symbol": "UO2HAsO4@", + "formula": "U|6|O2HAs|5|O4@ ", + "formula_charge": 0, + "reaction": "UO2HAsO4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20878,22 +13219,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 207.58473205566 + -159.28688049316 ] }, "sm_gibbs_energy": { "values": [ - -51854.092804281 + -1708067.5809415 ] }, "sm_enthalpy": { "values": [ - -66660 + -1925423 ] }, "sm_entropy_abs": { "values": [ - 732.95013427734 + 37.079242706299 ] }, "sm_volume": { @@ -20903,10 +13244,11 @@ } }, { - "name": "_rdc_Pd(NH3)4+2", - "symbol": "Pd(NH3)4+2", - "formula": "Pd|2|(N|-3|H3)4+2", - "reaction": "Pd(NH3)4+2", + "name": "_rdc_UO2HSiO3+ ( + H2O = UO2SiO(OH)3+ ) ", + "symbol": "UO2HSiO3+", + "formula": "U|6|O2HSiO3+ ", + "formula_charge": 1, + "reaction": "UO2HSiO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20917,22 +13259,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 284.47772216797 + -49.128513336182 ] }, "sm_gibbs_energy": { "values": [ - -117338.77861463 + -2011733.7378413 ] }, "sm_enthalpy": { "values": [ - -148190 + -2155479 ] }, "sm_entropy_abs": { "values": [ - 970.95727539062 + 99.764305114746 ] }, "sm_volume": { @@ -20942,10 +13284,11 @@ } }, { - "name": "_rdc_PdCl2(OH)2-2", - "symbol": "PdCl2(OH)2-2", - "formula": "Pd|2|Cl2(OH)2-2", - "reaction": "PdCl2(OH)2-2", + "name": "_rdc_UO2IO3+ ", + "symbol": "UO2IO3+", + "formula": "U|6|O2I|5|O3+ ", + "formula_charge": 1, + "reaction": "UO2IO3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20956,22 +13299,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -117.35394287109 + 38.071437835693 ] }, "sm_gibbs_energy": { "values": [ - -520424.70578346 + -1090697.0840619 ] }, "sm_enthalpy": { "values": [ - -728054 + -1145767 ] }, "sm_entropy_abs": { "values": [ - 31.019599914551 + 371.0827331543 ] }, "sm_volume": { @@ -20981,10 +13324,11 @@ } }, { - "name": "_rdc_PdCl3OH-2", - "symbol": "PdCl3(OH)-2", - "formula": "Pd|2|Cl3OH-2", - "reaction": "PdCl3(OH)-2", + "name": "_rdc_UO2OH+ ", + "symbol": "UO2OH+", + "formula": "U|6|O2OH+", + "formula_charge": 1, + "reaction": "UO2OH+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -20995,22 +13339,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -315.20483398438 + 113.43196105957 ] }, "sm_gibbs_energy": { "values": [ - -468758.10507734 + -1159828.7793376 ] }, "sm_enthalpy": { "values": [ - -609284 + -1261506.5845651 ] }, "sm_entropy_abs": { "values": [ - 199.70788574219 + 16.898998260498 ] }, "sm_volume": { @@ -21020,10 +13364,11 @@ } }, { - "name": "_rdc_PdNH3+2", - "symbol": "Pd(NH3)+2", - "formula": "Pd|2|N|-3|H3+2", - "reaction": "Pd(NH3)+2", + "name": "_rdc_UO2SCN+ ", + "symbol": "UO2SCN+", + "formula": "U|6|O2S|0|C|0|N|-1|+", + "formula_charge": 1, + "reaction": "UO2SCN+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21034,22 +13379,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 53.798732757568 + -1.6201782226562 ] }, "sm_gibbs_energy": { "values": [ - 95097.796503035 + -867904.25884331 ] }, "sm_enthalpy": { "values": [ - 96400 + -939479 ] }, "sm_entropy_abs": { "values": [ - 203.33032226562 + 83.290771484375 ] }, "sm_volume": { @@ -21059,10 +13404,11 @@ } }, { - "name": "_rdc_PdO2H- ( + H2O = Pd(OH)3- )", - "symbol": "PdO2H-", - "formula": "Pd|2|O2H-", - "reaction": "PdO2H-", + "name": "_rdc_UO2SeO4 ", + "symbol": "UO2SeO4@", + "formula": "U|6|O2Se|6|O4@", + "formula_charge": 0, + "reaction": "UO2SeO4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21073,22 +13419,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 127.62678527832 + 89.163650512695 ] }, "sm_gibbs_energy": { "values": [ - -209326.34852053 + -1407763.9616106 ] }, "sm_enthalpy": { "values": [ - -393832 + -1622599 ] }, "sm_entropy_abs": { "values": [ - -245.18182373047 + -12.93412399292 ] }, "sm_volume": { @@ -21098,10 +13444,11 @@ } }, { - "name": "PdCl+", - "symbol": "PdCl+", - "formula": "PdCl+", - "formula_charge": 1, + "name": "_rdc_Zr(CO3)4-4 ", + "symbol": "Zr(CO3)4-4", + "formula": "Zr(CO3)4-4", + "formula_charge": -4, + "reaction": "Zr(CO3)4-4", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21110,94 +13457,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.26728999614716, - -125.76999664307, - 6.2502999305725, - -27269, - 24.153200149536, - 12501, - 61430, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 88.270324707031 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -1168.6545410156 ] }, "sm_gibbs_energy": { "values": [ - 16164 - ], - "units": [ - "J/mol" + -2914405.0031271 ] }, "sm_enthalpy": { "values": [ - -13752 - ], - "units": [ - "J/mol" + -3330145 ] }, "sm_entropy_abs": { "values": [ - -16.317600250244 - ], - "units": [ - "J/(mol*K)" + 159.81875610352 ] }, "sm_volume": { "values": [ - 0.4929977953434 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "PdCl2 aq", - "symbol": "PdCl2@", - "formula": "PdCl2@", - "formula_charge": 0, + "name": "_rdc_Zr(NO3)2+2 ", + "symbol": "Zr(NO3)2+2", + "formula": "Zr(NO3)2+2", + "formula_charge": 2, + "reaction": "Zr(NO3)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21206,94 +13497,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.61932998895645, - 734.03997802734, - 2.8664000034332, - -30824, - 28.042900085449, - 46650, - -3000, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 158.13822937012 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -144.92726135254 ] }, "sm_gibbs_energy": { "values": [ - -133391 - ], - "units": [ - "J/mol" + -794481.23096167 ] }, "sm_enthalpy": { "values": [ - -205940 - ], - "units": [ - "J/mol" + -1042679 ] }, "sm_entropy_abs": { "values": [ - 17.572799682617 - ], - "units": [ - "J/(mol*K)" + -117.07354736328 ] }, "sm_volume": { "values": [ - 3.2445287704468 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "PdCl3-", - "symbol": "PdCl3-", - "formula": "PdCl3-", - "formula_charge": -1, + "name": "_rdc_Zr(OH)2+2 ", + "symbol": "Zr(OH)2+2", + "formula": "Zr(OH)2+2", + "formula_charge": 2, + "reaction": "Zr(OH)2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21302,94 +13537,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 1.0905699729919, - 1884.9699707031, - -1.6644999980927, - -35581, - 46.945201873779, - 60491, - 158950, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 187.2626953125 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 139.39859008789 ] }, "sm_gibbs_energy": { "values": [ - -279522 - ], - "units": [ - "J/mol" + -1037561.8811903 ] }, "sm_enthalpy": { "values": [ - -406928 - ], - "units": [ - "J/mol" + -1200663 ] }, "sm_entropy_abs": { "values": [ - 10.460000038147 - ], - "units": [ - "J/(mol*K)" + -302.89202880859 ] }, "sm_volume": { "values": [ - 6.2387480735779 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "PdCl4-2", - "symbol": "PdCl4-2", - "formula": "PdCl4-2", - "formula_charge": -2, + "name": "_rdc_Zr(OH)4 aq. ", + "symbol": "Zr(OH)4@", + "formula": "Zr(OH)4@", + "formula_charge": 0, + "reaction": "Zr(OH)4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21398,94 +13577,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 1.6155200004578, - 3166.6201171875, - -6.6979999542236, - -40880, - 61.684501647949, - 54024, - 339140, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - 174.75012207031 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 290.11962890625 ] }, "sm_gibbs_energy": { "values": [ - -415378 - ], - "units": [ - "J/mol" + -1493833.3879522 ] }, "sm_enthalpy": { "values": [ - -613235 - ], - "units": [ - "J/mol" + -1772425 ] }, "sm_entropy_abs": { "values": [ - -48.952800750732 - ], - "units": [ - "J/(mol*K)" + -223.73527526856 ] }, "sm_volume": { "values": [ - 9.5749340057373 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "PdO aq ( + H2O = Pd(OH)2 aq )", - "symbol": "PdO@", - "formula": "PdO@", - "formula_charge": 0, + "name": "_rdc_Zr(OH)6-2 ", + "symbol": "Zr(OH)6-2", + "formula": "Zr(OH)6-2", + "formula_charge": -2, + "reaction": "Zr(OH)6-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21494,94 +13617,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.04755000025034, - -893.98004150391, - 9.2559995651245, - -24093, - 3.1356000900269, - -39919, - -3000, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -19.67799949646 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 440.84069824219 ] }, "sm_gibbs_energy": { "values": [ - -37786 - ], - "units": [ - "J/mol" + -1815166.7811029 ] }, "sm_enthalpy": { "values": [ - -91496 - ], - "units": [ - "J/mol" + -2344187 ] }, "sm_entropy_abs": { "values": [ - -39.748001098633 - ], - "units": [ - "J/(mol*K)" + -597.16314697266 ] }, "sm_volume": { "values": [ - -1.6290999650955 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "PO4-3", - "symbol": "PO4-3", - "formula": "PO4-3", - "formula_charge": -3, + "name": "_rdc_Zr(SO4)2 aq. ", + "symbol": "Zr(SO4)2@", + "formula": "Zr(SO4)2@", + "formula_charge": 0, + "reaction": "Zr(SO4)2@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21590,94 +13657,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - -0.052579998970032, - -905.75988769531, - 9.2926998138428, - -24045, - -15.159899711609, - -284155, - 561140, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] - } - } - ], "sm_heat_capacity_p": { "values": [ - -518.91687011719 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -543.50390625 ] }, "sm_gibbs_energy": { "values": [ - -1018646 - ], - "units": [ - "J/mol" + -2112390.805037 ] }, "sm_enthalpy": { "values": [ - -1277788 - ], - "units": [ - "J/mol" + -2380915 ] }, "sm_entropy_abs": { "values": [ - -221.75199890137 - ], - "units": [ - "J/(mol*K)" + 23.081382751465 ] }, "sm_volume": { "values": [ - -3.2317130565643 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_Pu(CO3)2- ", - "symbol": "Pu(CO3)2-", - "formula": "Pu|3|(CO3)2-", - "reaction": "Pu(CO3)2-", + "name": "_rdc_Zr(SO4)3-2 ", + "symbol": "Zr(SO4)3-2", + "formula": "Zr(SO4)3-2", + "formula_charge": -2, + "reaction": "Zr(SO4)3-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21688,22 +13699,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -578.666015625 + -809.59466552734 ] }, "sm_gibbs_energy": { "values": [ - -1708597.7421991 + -2872604.0010424 ] }, "sm_enthalpy": { "values": [ - -1942422 + -3357992 ] }, "sm_entropy_abs": { "values": [ - -37.529220581055 + -131.24440002441 ] }, "sm_volume": { @@ -21713,10 +13724,11 @@ } }, { - "name": "_rdc_Pu(CO3)3-3 ", - "symbol": "Pu(CO3)3-3", - "formula": "Pu|3|(CO3)3-3", - "reaction": "Pu(CO3)3-3", + "name": "_rdc_Zr3(OH)4+8 ", + "symbol": "Zr3(OH)4+8", + "formula": "Zr3(OH)4+8", + "formula_charge": 8, + "reaction": "Zr3(OH)4+8", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21727,22 +13739,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -867.9990234375 + 267.47470092773 ] }, "sm_gibbs_energy": { "values": [ - -2248566.630464 + -2623821.2168124 ] }, "sm_enthalpy": { "values": [ - -2617733 + -3032207 ] }, "sm_entropy_abs": { "values": [ - -47.323997497559 + -1103.791015625 ] }, "sm_volume": { @@ -21752,10 +13764,11 @@ } }, { - "name": "_rdc_Pu(OH)2+ ", - "symbol": "Pu(OH)2+", - "formula": "Pu|3|(OH)2+ ", - "reaction": "Pu(OH)2+", + "name": "_rdc_Zr3(OH)9+3 ", + "symbol": "Zr3(OH)9+3", + "formula": "Zr3(OH)9+3", + "formula_charge": 3, + "reaction": "Zr3(OH)9+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21766,22 +13779,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 150.72105407715 + 644.27734375 ] }, "sm_gibbs_energy": { "values": [ - -968886.97794218 + -3877034.0323571 ] }, "sm_enthalpy": { "values": [ - -1163562 + -4459632 ] }, "sm_entropy_abs": { "values": [ - -327.998046875 + -521.81707763672 ] }, "sm_volume": { @@ -21791,10 +13804,11 @@ } }, { - "name": "_rdc_Pu(OH)3 aq. ", - "symbol": "Pu(OH)3@", - "formula": "Pu|3|(OH)3@ ", - "reaction": "Pu(OH)3@", + "name": "_rdc_Zr4(OH)15+ ", + "symbol": "Zr4(OH)15+", + "formula": "Zr4(OH)15+", + "formula_charge": 1, + "reaction": "Zr4(OH)15+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21805,22 +13819,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 226.08157348633 + 1085.1180419922 ] }, "sm_gibbs_energy": { "values": [ - -1142710.7113988 + -5859960.1687491 ] }, "sm_enthalpy": { "values": [ - -1449443 + -6803819 ] }, "sm_entropy_abs": { "values": [ - -470.58306884766 + -556.31262207031 ] }, "sm_volume": { @@ -21830,10 +13844,11 @@ } }, { - "name": "_rdc_Pu(SO4)2-", - "symbol": "Pu(SO4)2-", - "formula": "Pu|3|(S|6|O4)2-", - "reaction": "Pu(SO4)2-", + "name": "_rdc_Zr4(OH)16 ", + "symbol": "Zr4(OH)16@", + "formula": "Zr4(OH)16@ ", + "formula_charge": 0, + "reaction": "Zr4(OH)16@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21844,22 +13859,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -532.18145751953 + 1160.478515625 ] }, "sm_gibbs_energy": { "values": [ - -2100453.8395763 + -6073226.4726395 ] }, "sm_enthalpy": { "values": [ - -2399194 + -6788580 ] }, "sm_entropy_abs": { "values": [ - 2.5299301147461 + 443.35485839844 ] }, "sm_volume": { @@ -21869,10 +13884,11 @@ } }, { - "name": "Pu+3", - "symbol": "Pu+3", - "formula": "Pu|3|+3", - "formula_charge": 3, + "name": "_rdc_Zr4(OH)8+8 ", + "symbol": "Zr4(OH)8+8", + "formula": "Zr4(OH)8+8 ", + "formula_charge": 8, + "reaction": "Zr4(OH)8+8", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21881,79 +13897,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 557.59436035156 ] }, "sm_gibbs_energy": { "values": [ - -579000 - ], - "errors": [ - 2700 - ], - "units": [ - "J/mol" + -4165088.4340417 ] }, "sm_enthalpy": { "values": [ - -591800 - ], - "errors": [ - 2000 - ], - "units": [ - "J/mol" + -4802652 ] }, "sm_entropy_abs": { "values": [ - -184.5 - ], - "errors": [ - 6.1999998092651 - ], - "units": [ - "J/(mol*K)" + -1161.7915039062 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_PuCl+2", - "symbol": "PuCl+2", - "formula": "Pu|3|Cl+2", - "reaction": "PuCl+2", + "name": "_rdc_ZrCl+3 ", + "symbol": "ZrCl+3", + "formula": "ZrCl+3", + "formula_charge": 3, + "reaction": "ZrCl+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -21964,22 +13939,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -122.49036407471 + -133.81283569336 ] }, "sm_gibbs_energy": { "values": [ - -717139.65043712 + -697967.78682918 ] }, "sm_enthalpy": { "values": [ - -758911 + -796012 ] }, "sm_entropy_abs": { "values": [ - -104.79112243652 + -374.32461547852 ] }, "sm_volume": { @@ -21989,10 +13964,11 @@ } }, { - "name": "_rdc_PuCO3+ ", - "symbol": "PuCO3+", - "formula": "Pu|3|CO3+ ", - "reaction": "PuCO3+", + "name": "_rdc_ZrCl2+2 ", + "symbol": "ZrCl2+2", + "formula": "ZrCl2+2", + "formula_charge": 2, + "reaction": "ZrCl2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22003,22 +13979,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -289.3330078125 + -256.30319213867 ] }, "sm_gibbs_energy": { "values": [ - -1152646.3362475 + -832568.45120713 ] }, "sm_enthalpy": { "values": [ - -1267111 + -963123 ] }, "sm_entropy_abs": { "values": [ - -81.340065002441 + -306.48556518555 ] }, "sm_volume": { @@ -22028,10 +14004,11 @@ } }, { - "name": "_rdc_PuF+2 ", - "symbol": "PuF+2", - "formula": "Pu|3|F+2", - "reaction": "PuF+2", + "name": "_rdc_ZrF+3 ", + "symbol": "ZrF+3", + "formula": "ZrF+3 ", + "formula_charge": 3, + "reaction": "ZrF+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22042,22 +14019,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -113.119972229 + -124.44243621826 ] }, "sm_gibbs_energy": { "values": [ - -880158.34290518 + -897118.38535305 ] }, "sm_enthalpy": { "values": [ - -927192 + -969593 ] }, "sm_entropy_abs": { "values": [ - -132.58746337891 + -298.7102355957 ] }, "sm_volume": { @@ -22067,10 +14044,11 @@ } }, { - "name": "_rdc_PuF2+ ", - "symbol": "PuF2+", - "formula": "Pu|3|F2+", - "reaction": "PuF2+", + "name": "_rdc_ZrF2+2 ", + "symbol": "ZrF2+2", + "formula": "ZrF2+2 ", + "formula_charge": 2, + "reaction": "ZrF2+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22081,22 +14059,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -226.23994445801 + -237.56240844727 ] }, "sm_gibbs_energy": { "values": [ - -1175608.6437794 + -1226988.1796738 ] }, "sm_enthalpy": { "values": [ - -1262584 + -1309585 ] }, "sm_entropy_abs": { "values": [ - -99.819770812988 + -165.92747497559 ] }, "sm_volume": { @@ -22106,10 +14084,11 @@ } }, { - "name": "_rdc_PuHSiO3+2 ( + H2O = PuSiO(OH)3+2 ) ", - "symbol": "PuHSiO3+2", - "formula": "Pu|3|HSiO3+2", - "reaction": "PuHSiO3+2", + "name": "_rdc_ZrF3+ ", + "symbol": "ZrF3+", + "formula": "ZrF3+", + "formula_charge": 1, + "reaction": "ZrF3+", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22120,22 +14099,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -87.199951171875 + -350.68237304688 ] }, "sm_gibbs_energy": { "values": [ - -1639833.1504506 + -1543957.7990047 ] }, "sm_enthalpy": { "values": [ - -1721480 + -1643977 ] }, "sm_entropy_abs": { "values": [ - 41.803665161133 + -57.62963104248 ] }, "sm_volume": { @@ -22145,10 +14124,11 @@ } }, { - "name": "_rdc_PuOH+2", - "symbol": "Pu(OH)+2", - "formula": "Pu|3|OH+2", - "reaction": "Pu(OH)+2", + "name": "_rdc_ZrF4 aq. ", + "symbol": "ZrF4@", + "formula": "ZrF4@", + "formula_charge": 0, + "reaction": "ZrF4@", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22159,22 +14139,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 75.360527038574 + -463.80236816406 ] }, "sm_gibbs_energy": { "values": [ - -776770.50998656 + -1856475.1455514 ] }, "sm_enthalpy": { "values": [ - -877684 + -1989169 ] }, "sm_entropy_abs": { "values": [ - -246.67657470703 + -0.48818969726562 ] }, "sm_volume": { @@ -22184,10 +14164,11 @@ } }, { - "name": "_rdc_PuSCN+2 ", - "symbol": "PuSCN+2", - "formula": "Pu|3|S|0|C|0|N|-1|+2", - "reaction": "PuSCN+2", + "name": "_rdc_ZrF5- ", + "symbol": "ZrF5-", + "formula": "ZrF5-", + "formula_charge": -1, + "reaction": "ZrF5-", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22198,22 +14179,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -39.69161605835 + -576.92230224609 ] }, "sm_gibbs_energy": { "values": [ - -493720.45464021 + -2163855.2542703 ] }, "sm_enthalpy": { "values": [ - -515400 + -2305861 ] }, "sm_entropy_abs": { "values": [ - -15.599649429321 + 135.0124206543 ] }, "sm_volume": { @@ -22223,10 +14204,11 @@ } }, { - "name": "_rdc_Pu(SO4)+ ", - "symbol": "Pu(SO4)+", - "formula": "Pu|3|S|6|O4+", - "reaction": "Pu(SO4)+", + "name": "_rdc_ZrF6-2 ", + "symbol": "ZrF6-2", + "formula": "ZrF6-2", + "formula_charge": -2, + "reaction": "ZrF6-2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22237,22 +14219,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -266.09072875977 + -690.04229736328 ] }, "sm_gibbs_energy": { "values": [ - -1345720.3639206 + -2465641.4817989 ] }, "sm_enthalpy": { "values": [ - -1484297 + -2641253 ] }, "sm_entropy_abs": { "values": [ - -33.317935943604 + 189.03089904785 ] }, "sm_volume": { @@ -22262,10 +14244,11 @@ } }, { - "name": "_rdc_Pu(CO3)4-4", - "symbol": "Pu(CO3)4-4", - "formula": "Pu|4|(CO3)4-4", - "reaction": "Pu(CO3)4-4", + "name": "_rdc_ZrNO3+3 ", + "symbol": "ZrNO3+3", + "formula": "ZrNO3+3", + "formula_charge": 3, + "reaction": "ZrNO3+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22276,22 +14259,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -1157.33203125 + -78.124862670898 ] }, "sm_gibbs_energy": { "values": [ - -2801125.5551445 + -677582.78682918 ] }, "sm_enthalpy": { "values": [ - -3241144 + -835790 ] }, "sm_entropy_abs": { "values": [ - 93.864044189453 + -284.11767578125 ] }, "sm_volume": { @@ -22301,10 +14284,11 @@ } }, { - "name": "_rdc_Pu(CO3)5-6", - "symbol": "Pu(CO3)5-6", - "formula": "Pu|4|(CO3)5-6", - "reaction": "Pu(CO3)5-6", + "name": "_rdc_ZrOH+3 ", + "symbol": "ZrOH+3", + "formula": "ZrOH+3", + "formula_charge": 3, + "reaction": "ZrOH+3", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22315,22 +14299,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -1446.6650390625 + 64.038063049316 ] }, "sm_gibbs_energy": { "values": [ - -3321401.6984028 + -796611.5734499 ] }, "sm_enthalpy": { "values": [ - -3916455 + -914782 ] }, "sm_entropy_abs": { "values": [ - 18.019523620606 + -385.45065307617 ] }, "sm_volume": { @@ -22340,10 +14324,11 @@ } }, { - "name": "_rdc_Pu(OH)2+2 ", - "symbol": "Pu(OH)2+2", - "formula": "Pu|4|(OH)2+2", - "reaction": "Pu(OH)2+2", + "name": "_rdc_ZrSO4+2 ", + "symbol": "ZrSO4+2", + "formula": "ZrSO4+2", + "formula_charge": 2, + "reaction": "ZrSO4+2", "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22354,22 +14339,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 150.72105407715 + -277.41320800781 ] }, "sm_gibbs_energy": { "values": [ - -945516.34956288 + -1342245.6158978 ] }, "sm_enthalpy": { "values": [ - -1111662 + -1501658 ] }, "sm_entropy_abs": { "values": [ - -297.62783813477 + -183.99478149414 ] }, "sm_volume": { @@ -22379,10 +14364,10 @@ } }, { - "name": "_rdc_Pu(OH)3+ ", - "symbol": "Pu(OH)3+", - "formula": "Pu|4|(OH)3+ ", - "reaction": "Pu(OH)3+", + "name": "NpO2+2", + "symbol": "NpO2+2", + "formula": "Np|6|O2+2", + "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22391,37 +14376,83 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - 226.08157348633 + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -1171854.0697041 + -795900 + ], + "errors": [ + 5600 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -1397543 + -860700 + ], + "errors": [ + 4700 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -264.08010864258 + -92.400001525879 + ], + "errors": [ + 10.5 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "AUG20_GEMS:2001:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "_rdc_Pu(OH)4 aq. ", - "symbol": "Pu(OH)4@", - "formula": "Pu|4|(OH)4@", - "reaction": "Pu(OH)4@", + "name": "PuO2+2", + "symbol": "PuO2+2", + "formula": "Pu|6|O2+2", + "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22430,37 +14461,83 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - 301.4421081543 + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -1373647.2091123 + -762400 + ], + "errors": [ + 2800 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -1683424 + -822000 + ], + "errors": [ + 6600 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -312.85528564453 + -71.199996948242 + ], + "errors": [ + 22.10000038147 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "AUG20_GEMS:2001:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "_rdc_Pu(SO4)2 aq", - "symbol": "Pu(SO4)2@", - "formula": "Pu|4|(S|6|O4)2@", - "reaction": "Pu(SO4)2@", + "name": "TcO(OH)2 aq", + "symbol": "TcO(OH)2@", + "formula": "TcO(OH)2@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22469,37 +14546,74 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - -532.18145751953 + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -2030505.5882246 + -562835 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -2359294 + -562835 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -163.57019042969 + 470.8869934082 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "AUG20_GEMS:2001:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "Pu+4", - "symbol": "Pu+4", - "formula": "Pu|4|+4", - "formula_charge": 4, + "name": "Np+3", + "symbol": "Np+3", + "formula": "Np|3|+3", + "formula_charge": 3, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22533,10 +14647,10 @@ }, "sm_gibbs_energy": { "values": [ - -478000 + -512900 ], "errors": [ - 2700 + 5700 ], "units": [ "J/mol" @@ -22544,10 +14658,10 @@ }, "sm_enthalpy": { "values": [ - -539900 + -527200 ], "errors": [ - 3100 + 2100 ], "units": [ "J/mol" @@ -22555,10 +14669,10 @@ }, "sm_entropy_abs": { "values": [ - -414.5 + -193.60000610352 ], "errors": [ - 10.199999809265 + 20.299999237061 ], "units": [ "J/(mol*K)" @@ -22574,13 +14688,18 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "AUG20_GEMS:2001:dat:", + "NOV_GEMS:2012:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "_rdc_PuCl+3", - "symbol": "PuCl+3", - "formula": "Pu|4|Cl+3", - "reaction": "PuCl+3", + "name": "Np+4", + "symbol": "Np+4", + "formula": "Np|4|+4", + "formula_charge": 4, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22589,37 +14708,84 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - -122.49036407471 + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -619564.47565568 + -491800 + ], + "errors": [ + 5600 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -707011 + -556000 + ], + "errors": [ + 4200 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -323.30419921875 + -426.39999389648 + ], + "errors": [ + 12.39999961853 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "AUG20_GEMS:2001:dat:", + "NOV_GEMS:2012:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "_rdc_PuCO3(OH)3- ", - "symbol": "PuCO3(OH)3-", - "formula": "Pu|4|CO3(OH)3- ", - "reaction": "PuCO3(OH)3-", + "name": "NpO2+", + "symbol": "NpO2+", + "formula": "NpO2+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22628,37 +14794,84 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - -63.251426696777 + -4 + ], + "errors": [ + 25 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -1751779.2521856 + -907800 + ], + "errors": [ + 5600 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -2072854 + -978200 + ], + "errors": [ + 4600 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -139.86080932617 + -45.900001525879 + ], + "errors": [ + 10.699999809265 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "AUG20_GEMS:2001:dat:", + "NOV_GEMS:2012:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "_rdc_PuF+3", - "symbol": "PuF+3", - "formula": "Pu|4|F+3", - "reaction": "PuF+3", + "name": "Pu+3", + "symbol": "Pu+3", + "formula": "Pu|3|+3", + "formula_charge": 3, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22667,37 +14880,84 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - -113.119972229 + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -810210.09155345 - ] - }, + -579000 + ], + "errors": [ + 2700 + ], + "units": [ + "J/mol" + ] + }, "sm_enthalpy": { "values": [ - -866192 + -591800 + ], + "errors": [ + 2000 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -227.91781616211 + -184.5 + ], + "errors": [ + 6.1999998092651 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "AUG20_GEMS:2001:dat:", + "NOV_GEMS:2012:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "_rdc_PuF2+2", - "symbol": "PuF2+2", - "formula": "Pu|4|F2+2", - "reaction": "PuF2+2", + "name": "Pu+4", + "symbol": "Pu+4", + "formula": "Pu|4|+4", + "formula_charge": 4, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22706,37 +14966,84 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - -226.23994445801 + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -1131118.2598857 + -478000 + ], + "errors": [ + 2700 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -1199684 + -539900 + ], + "errors": [ + 3100 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -103.39140319824 + -414.5 + ], + "errors": [ + 10.199999809265 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "AUG20_GEMS:2001:dat:", + "NOV_GEMS:2012:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "_rdc_PuH3PO4+4", - "symbol": "Pu(H3PO4)+4", - "formula": "Pu|4|H3P|5|O4+4", - "reaction": "Pu(H3PO4)+4", + "name": "PuO2+", + "symbol": "PuO2+", + "formula": "PuO2+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22745,37 +15052,84 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - 98.647636413574 + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -1634221.3008742 + -852600 + ], + "errors": [ + 2900 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -1828045 + -910100 + ], + "errors": [ + 8900 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -209.56031799316 + 1 + ], + "errors": [ + 30 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "AUG20_GEMS:2001:dat:", + "NOV_GEMS:2012:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "_rdc_PuHSiO3+3 ( + H2O = PuSiO(OH)3+3 ) ", - "symbol": "PuHSiO3+3", - "formula": "Pu|4|HSiO3+3", - "reaction": "PuHSiO3+3", + "name": "UNO3+3", + "symbol": "U(NO3)+3", + "formula": "U|4|(NO3)+3", + "formula_charge": 3, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -22784,37 +15138,98 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + -0.0083100004121661, + -797.72998046875, + 8.8688974380493, + -24491, + 129.33439636231, + 276767, + 377828, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - 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}, - "sm_gibbs_energy": { - "values": [ - -1367285.3047243 - ] - }, - "sm_enthalpy": { - "values": [ - -1492784 - ] - }, - "sm_entropy_abs": { - "values": [ - 41.240280151367 - ] - }, - "sm_volume": { - "values": [ - 0 - ] - } - }, - { - "name": "_rdc_PuO2HSiO3+ ( + H2O = PuO2SiO(OH)3+ ) ", - "symbol": "PuO2HSiO3+", - "formula": "Pu|6|O2HSiO3+ ", - "reaction": "PuO2HSiO3+", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - -87.199951171875 - ] - }, - "sm_gibbs_energy": { - "values": [ - -1811246.2621856 - ] - }, - "sm_enthalpy": { - "values": [ - -1966680 - ] - }, - "sm_entropy_abs": { - "values": [ - 64.589202880859 - ] - }, - "sm_volume": { - "values": [ - 0 - ] - } - }, - { - "name": "_rdc_PuO2OH+", - "symbol": "PuO2(OH)+", - "formula": "Pu|6|O2OH+", - "reaction": "PuO2(OH)+", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 75.360527038574 - ] - }, - "sm_gibbs_energy": { - "values": [ - -968188.76882986 - ] - }, - "sm_enthalpy": { - "values": [ - -1079881 - ] - }, - "sm_entropy_abs": { - "values": [ - -12.6613073349 - ] - }, - "sm_volume": { - "values": [ - 0 - ] - } - }, - { - "name": "_rdc_PuO2SO4 aq", - "symbol": "PuO2(SO4)@", - "formula": "Pu|6|O2S|6|O4@", - "reaction": "PuO2(SO4)@", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - -266.09072875977 - ] - }, - "sm_gibbs_energy": { - "values": [ - -1526152.1820646 - ] - }, - "sm_enthalpy": { - "values": [ - -1715597 - ] - }, - "sm_entropy_abs": { - "values": [ - 66.337310791016 - ] - }, - "sm_volume": { - "values": [ - 0 - ] - } - }, - { - "name": "_rdc_PuO2SiO3@ ( + H2O = PuO2SiO2(OH)2 ) ", - "symbol": "PuO2SiO3@", - "formula": "Pu|6|O2SiO3@", - "reaction": "PuO2SiO3@", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 243.12347412109 - ] - }, - "sm_gibbs_energy": { - "values": [ - 1628988.6704102 - ] - }, - "sm_enthalpy": { - "values": [ - 1910612 - ] - }, - "sm_entropy_abs": { - "values": [ - 358.65133666992 - ] }, - "sm_volume": { - "values": [ - 0 - ] - } + "datasources": [ + "Haas_ea:1995:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "PuO2+", - "symbol": "PuO2+", - "formula": "PuO2+", - "formula_charge": 1, + "name": "EuCl+2", + "symbol": "EuCl+2", + "formula": "Eu|3|Cl+2", + "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -23648,18 +16333,42 @@ "TPMethods": [ { "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + -0.037769999355078, + -869.67987060547, + 9.1513996124268, + -24194, + 17.812299728394, + -36844, + 146710, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] } } ], "sm_heat_capacity_p": { "values": [ - 0 + -12.720936775207 ], "errors": [ 0 @@ -23670,10 +16379,7 @@ }, "sm_gibbs_energy": { "values": [ - -852600 - ], - "errors": [ - 2900 + -712032 ], "units": [ "J/mol" @@ -23681,10 +16387,7 @@ }, "sm_enthalpy": { "values": [ - -910100 - ], - "errors": [ - 8900 + -763072 ], "units": [ "J/mol" @@ -23692,10 +16395,7 @@ }, "sm_entropy_abs": { "values": [ - 1 - ], - "errors": [ - 30 + -112.54959869385 ], "units": [ "J/(mol*K)" @@ -23703,7 +16403,7 @@ }, "sm_volume": { "values": [ - 0 + -1.973207116127 ], "errors": [ 0 @@ -23711,13 +16411,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Haas_ea:1995:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Ra+2 ion", - "symbol": "Ra+2", - "formula": "Ra+2", - "formula_charge": 2, + "name": "EuCl2+", + "symbol": "EuCl2+", + "formula": "Eu|3|Cl2+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -23729,17 +16433,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.037399999797344, - -685.97998046875, - 8.427900314331, - -24953, - 5.7495999336243, - -59474, - 86440, + 0.27261999249458, + -112.19999694824, + 6.186999797821, + -27325, + 8.5408954620361, + -45117, + 71909.9765625, 0 ], "units": [ @@ -23764,7 +16468,7 @@ ], "sm_heat_capacity_p": { "values": [ - -59.458999633789 + -30.034774780273 ], "errors": [ 0 @@ -23775,7 +16479,7 @@ }, "sm_gibbs_energy": { "values": [ - -561493 + -845605 ], "units": [ "J/mol" @@ -23783,7 +16487,7 @@ }, "sm_enthalpy": { "values": [ - -527602 + -929672 ], "units": [ "J/mol" @@ -23791,7 +16495,7 @@ }, "sm_entropy_abs": { "values": [ - 53.973999023438 + -46.442401885986 ], "units": [ "J/(mol*K)" @@ -23799,7 +16503,7 @@ }, "sm_volume": { "values": [ - -1.256500005722 + 0.50297820568085 ], "errors": [ 0 @@ -23807,13 +16511,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Haas_ea:1995:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "RaCl+", - "symbol": "RaCl+", - "formula": "RaCl+", - "formula_charge": 1, + "name": "EuF+2", + "symbol": "EuF+2", + "formula": "Eu|3|F+2", + "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -23825,17 +16533,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.36901998519897, - 123.12000274658, - 5.2610998153686, - -28298, - 6.997700214386, - -26316, - -3558, + -0.30452999472618, + -1521.1199951172, + 11.713700294495, + -21501, + 18.782800674439, + -28489, + 131150, 0 ], "units": [ @@ -23860,7 +16568,7 @@ ], "sm_heat_capacity_p": { "values": [ - 8.2750186920166 + 4.3743438720703 ], "errors": [ 0 @@ -23871,7 +16579,7 @@ }, "sm_gibbs_energy": { "values": [ - -692212 + -877904 ], "units": [ "J/mol" @@ -23879,7 +16587,7 @@ }, "sm_enthalpy": { "values": [ - -678811 + -913570 ], "units": [ "J/mol" @@ -23887,7 +16595,7 @@ }, "sm_entropy_abs": { "values": [ - 162.44583129883 + -71.127998352051 ], "units": [ "J/(mol*K)" @@ -23895,7 +16603,7 @@ }, "sm_volume": { "values": [ - 1.41568338871 + -3.8794786930084 ], "errors": [ 0 @@ -23903,13 +16611,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Haas_ea:1995:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "RaCO3 aq", - "symbol": "Ra(CO3)@", - "formula": "RaCO3@", - "formula_charge": 0, + "name": "EuF2+", + "symbol": "EuF2+", + "formula": "Eu|3|F2+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -23921,17 +16633,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.033489998430014, - -695.71002197266, - 8.4703998565674, - -24913, - -14.963700294495, - -102571, - -3799, + -0.27957999706268, + -1460.4399414062, + 11.481300354004, + -21752, + 14.459699630737, + -25166, + 73839.9765625, 0 ], "units": [ @@ -23956,7 +16668,7 @@ ], "sm_heat_capacity_p": { "values": [ - -148.35295104981 + 10.956774711609 ], "errors": [ 0 @@ -23967,7 +16679,7 @@ }, "sm_gibbs_energy": { "values": [ - -1103745 + -1175067 ], "units": [ "J/mol" @@ -23975,7 +16687,7 @@ }, "sm_enthalpy": { "values": [ - -1177888 + -1255080 ], "units": [ "J/mol" @@ -23983,7 +16695,7 @@ }, "sm_entropy_abs": { "values": [ - 135.93397521973 + -53.136798858643 ], "units": [ "J/(mol*K)" @@ -23991,7 +16703,7 @@ }, "sm_volume": { "values": [ - -1.0356785058975 + -3.5380167961121 ], "errors": [ 0 @@ -23999,52 +16711,17 @@ "units": [ "J/bar" ] - } - }, - { - "name": "_rdc_RaOH+", - "symbol": "Ra(OH)+", - "formula": "RaOH+", - "reaction": "Ra(OH)+", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - -195.79708862305 - ] - }, - "sm_gibbs_energy": { - "values": [ - -721617.02101547 - ] - }, - "sm_enthalpy": { - "values": [ - -753011 - ] - }, - "sm_entropy_abs": { - "values": [ - 68.263870239258 - ] }, - "sm_volume": { - "values": [ - 0 - ] - } + "datasources": [ + "Haas_ea:1995:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "RaSO4 aq", - "symbol": "Ra(SO4)@", - "formula": "RaSO4@", - "formula_charge": 0, + "name": "EuO+ ( + H2O = Eu(OH)2+ )", + "symbol": "EuO+", + "formula": "Eu|3|O+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -24056,17 +16733,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.29315000772476, - -62.479999542236, - 5.9984998703003, - -27531, - -11.708000183106, - -91256, - -3799, + 0.27458000183106, + -107.43000030518, + 6.1662998199463, + -27345, + -30.641500473023, + -172120, + 43220, 0 ], "units": [ @@ -24091,7 +16768,7 @@ ], "sm_heat_capacity_p": { "values": [ - -125.11067199707 + -291.01983642578 ], "errors": [ 0 @@ -24102,7 +16779,7 @@ }, "sm_gibbs_energy": { "values": [ - -1321649.0155851 + -725455 ], "units": [ "J/mol" @@ -24110,7 +16787,7 @@ }, "sm_enthalpy": { "values": [ - -1429355.1135803 + -750141.35092861 ], "units": [ "J/mol" @@ -24118,7 +16795,7 @@ }, "sm_entropy_abs": { "values": [ - 152.19299316406 + 32.216800689697 ], "units": [ "J/(mol*K)" @@ -24126,7 +16803,7 @@ }, "sm_volume": { "values": [ - 0.86185944080353 + 0.59679442644119 ], "errors": [ 0 @@ -24134,51 +16811,16 @@ "units": [ "J/bar" ] - } - }, - { - "name": "_rdc_S-2 ", - "symbol": "S-2", - "formula": "S|-2|-2", - "reaction": "S-2", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - -93.927001953125 - ] - }, - "sm_gibbs_energy": { - "values": [ - 120421.79858774 - ] - }, - "sm_enthalpy": { - "values": [ - -16217 - ] - }, - "sm_entropy_abs": { - "values": [ - -295.55346679688 - ] }, - "sm_volume": { - "values": [ - 0 - ] - } + "datasources": [ + "Haas_ea:1995:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SCN- (S0 = 144.348 from slop07.dat) ", - "symbol": "SCN-", - "formula": "S|0|C|0|N|-1|- ", + "name": "EuO2- ( + 2 H2O = Eu(OH)4- )", + "symbol": "EuO2-", + "formula": "Eu|3|O2-", "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" @@ -24191,17 +16833,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.70244002342224, - 936.86999511719, - 2.0708000659943, - -31662, - 10.741399765015, - -49900, - 110730, + 0.48467999696732, + 405.40991210938, + 4.1547999382019, + -29465, + -42.32490158081, + -235471, + 114240, 0 ], "units": [ @@ -24226,7 +16868,7 @@ ], "sm_heat_capacity_p": { "values": [ - -39.69161605835 + -420.83694458008 ], "errors": [ 0 @@ -24237,7 +16879,7 @@ }, "sm_gibbs_energy": { "values": [ - 92700 + -842198 ], "units": [ "J/mol" @@ -24245,7 +16887,7 @@ }, "sm_enthalpy": { "values": [ - 76400 + -905992 ], "units": [ "J/mol" @@ -24253,7 +16895,7 @@ }, "sm_entropy_abs": { "values": [ - 144.01202392578 + 134.30639648438 ], "units": [ "J/(mol*K)" @@ -24261,7 +16903,7 @@ }, "sm_volume": { "values": [ - 3.5361840724945 + 1.9350953102112 ], "errors": [ 0 @@ -24269,13 +16911,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Haas_ea:1995:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "S2O3-2", - "symbol": "S2O3-2", - "formula": "S|2|2O3-2", - "formula_charge": -2, + "name": "EuO2H aq ( + H2O = Eu(OH)3 aq )", + "symbol": "EuO2H@", + "formula": "Eu|3|O2H@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -24287,17 +16933,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.66684997081757, - 1249.5100097656, - -7.7280998229981, - -32955, - -0.057700000703335, - -147066, - 296940, + 0.48063999414444, + 395.39999389648, + 4.1968002319336, + -29424, + -64.90599822998, + -276415, + -30000, 0 ], "units": [ @@ -24322,7 +16968,7 @@ ], "sm_heat_capacity_p": { "values": [ - -238.46650695801 + -495.14779663086 ], "errors": [ 0 @@ -24333,7 +16979,7 @@ }, "sm_gibbs_energy": { "values": [ - -519989 + -913549 ], "units": [ "J/mol" @@ -24341,7 +16987,7 @@ }, "sm_enthalpy": { "values": [ - -649855 + -964494 ], "units": [ "J/mol" @@ -24349,7 +16995,7 @@ }, "sm_entropy_abs": { "values": [ - 66.943977355957 + 177.40159606934 ], "units": [ "J/(mol*K)" @@ -24357,7 +17003,7 @@ }, "sm_volume": { "values": [ - 2.7592308521271 + 2.3059065341949 ], "errors": [ 0 @@ -24365,13 +17011,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Haas_ea:1995:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SO3-2", - "symbol": "SO3-2", - "formula": "S|4|O3-2", - "formula_charge": -2, + "name": "AmO2+ ", + "symbol": "AmO2+", + "formula": "Am|5|O2+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -24383,42 +17033,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.24631999433041, - -176.91000366211, - 6.4493999481201, - -27058, - -2.7967000007629, - -167843, - 332100, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" } } ], "sm_heat_capacity_p": { "values": [ - -280.99371337891 + 0 ], "errors": [ 0 @@ -24429,7 +17055,10 @@ }, "sm_gibbs_energy": { "values": [ - -487886 + -732416.62915268 + ], + "errors": [ + 6271.9540479173 ], "units": [ "J/mol" @@ -24437,7 +17066,10 @@ }, "sm_enthalpy": { "values": [ - -636886 + -804300 + ], + "errors": [ + 5400 ], "units": [ "J/mol" @@ -24445,7 +17077,10 @@ }, "sm_entropy_abs": { "values": [ - -29.288000106811 + -45.900001525879 + ], + "errors": [ + 10.699999809265 ], "units": [ "J/(mol*K)" @@ -24453,7 +17088,7 @@ }, "sm_volume": { "values": [ - -0.41159901022911 + 0 ], "errors": [ 0 @@ -24461,13 +17096,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:" + ] }, { - "name": "SO4-2", - "symbol": "SO4-2", - "formula": "S|6|O4-2", - "formula_charge": -2, + "name": "Cm+3 ", + "symbol": "Cm+3", + "formula": "Cm+3", + "formula_charge": 3, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -24479,42 +17117,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.83013987541199, - -198.46000671387, - -6.2122001647949, - -26970, - 1.6399999856949, - -179980, - 314630, - 3.210000038147 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" } } ], "sm_heat_capacity_p": { "values": [ - -266.09072875977 + 0 ], "errors": [ 0 @@ -24525,7 +17139,7 @@ }, "sm_gibbs_energy": { "values": [ - -744459 + -595387.68881455 ], "units": [ "J/mol" @@ -24533,7 +17147,7 @@ }, "sm_enthalpy": { "values": [ - -909697 + -615000 ], "units": [ "J/mol" @@ -24541,7 +17155,7 @@ }, "sm_entropy_abs": { "values": [ - 18.82799911499 + -191 ], "units": [ "J/(mol*K)" @@ -24549,7 +17163,7 @@ }, "sm_volume": { "values": [ - 1.2917655706406 + 0 ], "errors": [ 0 @@ -24557,13 +17171,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:" + ] }, { - "name": "_rdc_Se-2 ", - "symbol": "Se-2", - "formula": "Se|-2|-2", - "reaction": "Se-2", + "name": "HCN aq. ", + "symbol": "HCN@", + "formula": "HC|-1|N|0|@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -24572,37 +17189,73 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - 128582.86850032 + 114370 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - 14300 + 103750 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -210.55767822266 + 131.30000305176 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:" + ] }, { - "name": "Se3-2 ", - "symbol": "Se3-2", - "formula": "Se|0|2Se|-2|-2", - "formula_charge": -2, + "name": "SCN- (S0 = 144.348 from slop07.dat) ", + "symbol": "SCN-", + "formula": "S|0|C|0|N|-1|- ", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -24614,18 +17267,42 @@ "TPMethods": [ { "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.70244002342224, + 936.86999511719, + 2.0708000659943, + -31662, + 10.741399765015, + -49900, + 110730, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] } } ], "sm_heat_capacity_p": { "values": [ - 0 + -39.69161605835 ], "errors": [ 0 @@ -24636,10 +17313,7 @@ }, "sm_gibbs_energy": { "values": [ - 100600 - ], - "errors": [ - 9200 + 92700 ], "units": [ "J/mol" @@ -24647,7 +17321,7 @@ }, "sm_enthalpy": { "values": [ - 100600 + 76400 ], "units": [ "J/mol" @@ -24655,7 +17329,7 @@ }, "sm_entropy_abs": { "values": [ - 256.94998168945 + 144.01202392578 ], "units": [ "J/(mol*K)" @@ -24663,7 +17337,7 @@ }, "sm_volume": { "values": [ - 0 + 3.5361840724945 ], "errors": [ 0 @@ -24671,13 +17345,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:" + ] }, { - "name": "Se4-2 ", - "symbol": "Se4-2", - "formula": "Se|0|3Se|-2|-2", - "formula_charge": -2, + "name": "H2Se aq", + "symbol": "H2Se@", + "formula": "H2Se|-2|@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -24711,10 +17388,10 @@ }, "sm_gibbs_energy": { "values": [ - 97600 + 21500 ], "errors": [ - 12100 + 2000 ], "units": [ "J/mol" @@ -24722,7 +17399,10 @@ }, "sm_enthalpy": { "values": [ - 97600 + 14300 + ], + "errors": [ + 2000 ], "units": [ "J/mol" @@ -24730,7 +17410,10 @@ }, "sm_entropy_abs": { "values": [ - 299.03997802734 + 148.60000610352 + ], + "errors": [ + 1 ], "units": [ "J/(mol*K)" @@ -24746,12 +17429,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "SeCN- ", - "symbol": "SeCN-", - "formula": "Se|0|C|-1|N|0|-", + "name": "IO3- ", + "symbol": "IO3-", + "formula": "I|5|O3- ", "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" @@ -24786,10 +17473,7 @@ }, "sm_gibbs_energy": { "values": [ - 136100 - ], - "errors": [ - 3800 + -126340 ], "units": [ "J/mol" @@ -24797,7 +17481,7 @@ }, "sm_enthalpy": { "values": [ - 136100 + -126340 ], "units": [ "J/mol" @@ -24805,7 +17489,7 @@ }, "sm_entropy_abs": { "values": [ - 208.97448730469 + 431.11700439453 ], "units": [ "J/(mol*K)" @@ -24821,12 +17505,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "Se2-2 ", - "symbol": "Se2-2", - "formula": "Se|0|Se|-2|-2", + "name": "Se3-2 ", + "symbol": "Se3-2", + "formula": "Se|0|2Se|-2|-2", "formula_charge": -2, "aggregate_state": { "4": "AS_AQUEOUS" @@ -24861,10 +17549,10 @@ }, "sm_gibbs_energy": { "values": [ - 112700 + 100600 ], "errors": [ - 6300 + 9200 ], "units": [ "J/mol" @@ -24872,7 +17560,7 @@ }, "sm_enthalpy": { "values": [ - 112700 + 100600 ], "units": [ "J/mol" @@ -24880,7 +17568,7 @@ }, "sm_entropy_abs": { "values": [ - 214.85998535156 + 256.94998168945 ], "units": [ "J/(mol*K)" @@ -24896,12 +17584,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "SeO3-2", - "symbol": "SeO3-2", - "formula": "Se|4|O3-2", + "name": "Se4-2 ", + "symbol": "Se4-2", + "formula": "Se|0|3Se|-2|-2", "formula_charge": -2, "aggregate_state": { "4": "AS_AQUEOUS" @@ -24914,42 +17606,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" - }, - "eos_hkf_coeffs": { - "values": [ - 0.36149001121521, - 104.7799987793, - 5.3323001861572, - -28222, - -0.65170001983643, - -155417, - 316580, - 0 - ], - "units": [ - "cal/(mol*bar)", - "cal/mol", - "(cal*K)/mol", - "cal/(mol*K)", - "(cal*K)/mol", - "cal/mol" - ], - "names": [ - "a1", - "a2", - "a3", - "a4", - "c1", - "c2", - "wref" - ] + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" } } ], "sm_heat_capacity_p": { "values": [ - -255.53828430176 + 0 ], "errors": [ 0 @@ -24960,10 +17628,10 @@ }, "sm_gibbs_energy": { "values": [ - -362390 + 97600 ], "errors": [ - 1760 + 12100 ], "units": [ "J/mol" @@ -24971,10 +17639,7 @@ }, "sm_enthalpy": { "values": [ - -507200 - ], - "errors": [ - 1100 + 97600 ], "units": [ "J/mol" @@ -24982,10 +17647,7 @@ }, "sm_entropy_abs": { "values": [ - -5.0999999046326 - ], - "errors": [ - 7 + 299.03997802734 ], "units": [ "J/(mol*K)" @@ -24993,7 +17655,7 @@ }, "sm_volume": { "values": [ - 0.47316282987595 + 0 ], "errors": [ 0 @@ -25001,13 +17663,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "_rdc_SeO4-2 ", - "symbol": "SeO4-2", - "formula": "Se|6|O4-2", - "reaction": "SeO4-2", + "name": "SeCN- ", + "symbol": "SeCN-", + "formula": "Se|0|C|-1|N|0|-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -25016,37 +17682,77 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - 51.092208862305 + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -439510.92644587 + 136100 + ], + "errors": [ + 3800 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -603500 + 136100 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - 32.93293762207 + 208.97448730469 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "_rdc_Si4O10-4 (+2 H2O = Si4O8(OH)4-4) ", - "symbol": "Si4O10-4", - "formula": "Si4O10-4 ", - "reaction": "Si4O10-4", + "name": "Se2-2 ", + "symbol": "Se2-2", + "formula": "Se|0|Se|-2|-2", + "formula_charge": -2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -25055,37 +17761,77 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "43": "standard_entropy_cp_integration" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - -1123.2149658203 + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -3600808.0742771 + 112700 + ], + "errors": [ + 6300 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -4082686 + 112700 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -253.86470031738 + 214.85998535156 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "SiO2 aq ( + 2 H2O = Si(OH)4 aq )", - "symbol": "SiO2@", - "formula": "SiO2@", - "formula_charge": 0, + "name": "HSeO4-", + "symbol": "HSeO4-", + "formula": "HSe|6|O4-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -25097,17 +17843,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.18999999761581, - 170, - 20, - -27000, - 29.10000038147, - -512000, - 12910, + 0.75243997573852, + 1059.2199707031, + 1.5836999416351, + -32168, + 23.285499572754, + -5697, + 108850, 0 ], "units": [ @@ -25132,7 +17878,7 @@ ], "sm_heat_capacity_p": { "values": [ - -318.48400878906 + 51.092208862305 ], "errors": [ 0 @@ -25143,7 +17889,10 @@ }, "sm_gibbs_energy": { "values": [ - -833411 + -449500 + ], + "errors": [ + 1300 ], "units": [ "J/mol" @@ -25151,7 +17900,10 @@ }, "sm_enthalpy": { "values": [ - -877731 + -582700 + ], + "errors": [ + 4700 ], "units": [ "J/mol" @@ -25159,7 +17911,10 @@ }, "sm_entropy_abs": { "values": [ - 75.311996459961 + 136.19999694824 + ], + "errors": [ + 16.39999961853 ], "units": [ "J/(mol*K)" @@ -25167,7 +17922,7 @@ }, "sm_volume": { "values": [ - 1.606330037117 + 3.9067606925964 ], "errors": [ 0 @@ -25175,52 +17930,17 @@ "units": [ "J/bar" ] - } - }, - { - "name": "_rdc_SiO3-2 ( + H2O = SiO2(OH)2-2 )", - "symbol": "SiO3-2", - "formula": "SiO3-2", - "reaction": "SiO3-2", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - -243.12347412109 - ] - }, - "sm_gibbs_energy": { - "values": [ - -938509.90740419 - ] - }, - "sm_enthalpy": { - "values": [ - -1088612 - ] - }, - "sm_entropy_abs": { - "values": [ - -46.226005554199 - ] }, - "sm_volume": { - "values": [ - 0 - ] - } + "datasources": [ + "JULY_GEMS:2009:dat:", + "Shock_ea:1997:pap:" + ] }, { - "name": "SnOH+", - "symbol": "SnOH+", - "formula": "Sn|2|(OH)+", - "formula_charge": 1, + "name": "SeO3-2", + "symbol": "SeO3-2", + "formula": "Se|4|O3-2", + "formula_charge": -2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -25232,17 +17952,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.29337000846863, - -61.810001373291, - 5.9928002357483, - -27533, - 0.99690002202988, - -56622, - 25950, + 0.36149001121521, + 104.7799987793, + 5.3323001861572, + -28222, + -0.65170001983643, + -155417, + 316580, 0 ], "units": [ @@ -25267,7 +17987,7 @@ ], "sm_heat_capacity_p": { "values": [ - -53.86209487915 + -255.53828430176 ], "errors": [ 0 @@ -25278,7 +17998,10 @@ }, "sm_gibbs_energy": { "values": [ - -242981 + -362390 + ], + "errors": [ + 1760 ], "units": [ "J/mol" @@ -25286,7 +18009,10 @@ }, "sm_enthalpy": { "values": [ - -264872 + -507200 + ], + "errors": [ + 1100 ], "units": [ "J/mol" @@ -25294,7 +18020,10 @@ }, "sm_entropy_abs": { "values": [ - 80.332786560059 + -5.0999999046326 + ], + "errors": [ + 7 ], "units": [ "J/(mol*K)" @@ -25302,7 +18031,7 @@ }, "sm_volume": { "values": [ - 0.78207451105118 + 0.47316282987595 ], "errors": [ 0 @@ -25310,13 +18039,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "JULY_GEMS:2009:dat:", + "Shock_ea:1997:pap:" + ] }, { - "name": "Sn+2", - "symbol": "Sn+2", - "formula": "Sn|2|+2", - "formula_charge": 2, + "name": "Am+3", + "symbol": "Am+3", + "formula": "Am|3|+3", + "formula_charge": 3, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -25328,17 +18061,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.00093999999808147, - -775.15997314453, - 8.7809982299805, - -24584, - 7.4159998893738, - -61919, - 112160, + -0.29530999064446, + -1498.4799804688, + 11.62230014801, + -21594, + 6.5234999656677, + -103270, + 231610, 0 ], "units": [ @@ -25363,7 +18096,7 @@ ], "sm_heat_capacity_p": { "values": [ - -64.369079589844 + -148.7921295166 ], "errors": [ 0 @@ -25374,7 +18107,10 @@ }, "sm_gibbs_energy": { "values": [ - -27489 + -598698 + ], + "errors": [ + 4800 ], "units": [ "J/mol" @@ -25382,7 +18118,7 @@ }, "sm_enthalpy": { "values": [ - -8776 + -617774 ], "units": [ "J/mol" @@ -25390,7 +18126,7 @@ }, "sm_entropy_abs": { "values": [ - -16.736000061035 + -204.60000610352 ], "units": [ "J/(mol*K)" @@ -25398,7 +18134,7 @@ }, "sm_volume": { "values": [ - -1.5943319797516 + -4.0909171104431 ], "errors": [ 0 @@ -25406,52 +18142,25 @@ "units": [ "J/bar" ] - } - }, - { - "name": "_rdc_Sn3(OH)4+2", - "symbol": "Sn3(OH)4+2", - "formula": "Sn|2|3(OH)4+2", - "reaction": "Sn3(OH)4+2", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 108.33486938477 - ] - }, - "sm_gibbs_energy": { - "values": [ - -999234 - ] - }, - "sm_enthalpy": { - "values": [ - -1169852 - ] }, - "sm_entropy_abs": { + "m_compressibility": { "values": [ - 122.2727355957 + 1 + ], + "units": [ + "1e-05/K" ] }, - "sm_volume": { - "values": [ - 0 - ] - } + "datasources": [ + "NEA_Am:1995:book: ", + "Murphy_ea:1999:pap: " + ] }, { - "name": "SnCl+", - "symbol": "SnCl+", - "formula": "Sn|2|Cl+", - "formula_charge": 1, + "name": "Eu(SO4)2-", + "symbol": "Eu(SO4)2-", + "formula": "Eu(SO4)2-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -25463,18 +18172,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.3027999997139, - -38.470001220703, - 5.894100189209, - -27630, - 8.5486001968384, - -31264, - 28730, - 0 + 0.48122000694275, + 397, + 4.1868000030518, + -29430, + -45.102001190185, + -293951, + 266725, + -0.002034375211224 ], "units": [ "cal/(mol*bar)", @@ -25498,7 +18207,7 @@ ], "sm_heat_capacity_p": { "values": [ - -1.7653106451034 + -541.44641113281 ], "errors": [ 0 @@ -25509,7 +18218,7 @@ }, "sm_gibbs_energy": { "values": [ - -168482 + -2095917 ], "units": [ "J/mol" @@ -25517,7 +18226,7 @@ }, "sm_enthalpy": { "values": [ - -175644 + -2487937 ], "units": [ "J/mol" @@ -25525,7 +18234,7 @@ }, "sm_entropy_abs": { "values": [ - 73.360092163086 + -287.64495849609 ], "units": [ "J/(mol*K)" @@ -25533,7 +18242,7 @@ }, "sm_volume": { "values": [ - 0.84324699640274 + 1.5681084394455 ], "errors": [ 0 @@ -25541,12 +18250,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SnCl2 aq", - "symbol": "SnCl2@", - "formula": "Sn|2|Cl2@", + "name": "FeCl3 aq", + "symbol": "FeCl3@", + "formula": "Fe|3|Cl3@", "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" @@ -25559,16 +18272,16 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.66478997468948, - 845.19000244141, - 2.4258999824524, - -31283, - 3.478600025177, - -38471, + 0.66685998439789, + 850.38000488281, + 2.4024000167847, + -31304, + 57.395900726318, + 148930, -3799, 0 ], @@ -25594,7 +18307,7 @@ ], "sm_heat_capacity_p": { "values": [ - -16.690353393555 + 368.21725463867 ], "errors": [ 0 @@ -25605,7 +18318,7 @@ }, "sm_gibbs_energy": { "values": [ - -303539 + -417505 ], "units": [ "J/mol" @@ -25613,7 +18326,7 @@ }, "sm_enthalpy": { "values": [ - -344922 + -564385 ], "units": [ "J/mol" @@ -25621,7 +18334,7 @@ }, "sm_entropy_abs": { "values": [ - 135.2862701416 + -131.06076049805 ], "units": [ "J/(mol*K)" @@ -25629,7 +18342,7 @@ }, "sm_volume": { "values": [ - 3.5777223110199 + 3.594076871872 ], "errors": [ 0 @@ -25637,13 +18350,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SnCl3-", - "symbol": "SnCl3-", - "formula": "Sn|2|Cl3-", - "formula_charge": -1, + "name": "MnCl2 aq", + "symbol": "MnCl2@", + "formula": "MnCl2@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -25655,17 +18372,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 1.1157100200653, - 1946.4000244141, - -1.906800031662, - -35835, - 0.21379999816418, - -83302, - 100770, + 0.63786000013351, + 779.09002685547, + 2.6928000450134, + -31010, + 32.881801605225, + 63726, + -3799, 0 ], "units": [ @@ -25690,7 +18407,7 @@ ], "sm_heat_capacity_p": { "values": [ - -108.77450561523 + 193.20727539062 ], "errors": [ 0 @@ -25701,7 +18418,7 @@ }, "sm_gibbs_energy": { "values": [ - -433345 + -494544 ], "units": [ "J/mol" @@ -25709,7 +18426,7 @@ }, "sm_enthalpy": { "values": [ - -516548 + -555216 ], "units": [ "J/mol" @@ -25717,7 +18434,7 @@ }, "sm_entropy_abs": { "values": [ - 171.79560852051 + 51.406707763672 ], "units": [ "J/(mol*K)" @@ -25725,7 +18442,7 @@ }, "sm_volume": { "values": [ - 6.6146717071533 + 3.3821251392365 ], "errors": [ 0 @@ -25733,13 +18450,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SnF+", - "symbol": "SnF+", - "formula": "Sn|2|F+", - "formula_charge": 1, + "name": "MnCl3-", + "symbol": "MnCl3-", + "formula": "MnCl3-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -25751,17 +18472,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.048719998449087, - -658.22998046875, - 8.3168001174927, - -25068, - 13.372099876404, - -22797, - 54644, + 1.0996999740601, + 1907.2199707031, + -1.7511999607086, + -35673, + 53.726600646973, + 89431, + 142182, 0 ], "units": [ @@ -25786,7 +18507,7 @@ ], "sm_heat_capacity_p": { "values": [ - 15.737419128418 + 246.63320922852 ], "errors": [ 0 @@ -25797,7 +18518,7 @@ }, "sm_gibbs_energy": { "values": [ - -337780 + -622638 ], "units": [ "J/mol" @@ -25805,7 +18526,7 @@ }, "sm_enthalpy": { "values": [ - -363604 + -734421 ], "units": [ "J/mol" @@ -25813,7 +18534,7 @@ }, "sm_entropy_abs": { "values": [ - 0.62146311998367 + 56.7506980896 ], "units": [ "J/(mol*K)" @@ -25821,7 +18542,7 @@ }, "sm_volume": { "values": [ - -1.0854612588882 + 6.352002620697 ], "errors": [ 0 @@ -25829,13 +18550,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SnO aq ( + H2O = Sn(OH)2 aq )", - "symbol": "SnO@", - "formula": "Sn|2|O@", - "formula_charge": 0, + "name": "RaCl+", + "symbol": "RaCl+", + "formula": "RaCl+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -25847,17 +18572,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.27401000261307, - -109.05000305176, - 6.1775999069214, - -27338, - -13.098099708557, - -96344, - -3000, + 0.36901998519897, + 123.12000274658, + 5.2610998153686, + -28298, + 6.997700214386, + -26316, + -3558, 0 ], "units": [ @@ -25882,7 +18607,7 @@ ], "sm_heat_capacity_p": { "values": [ - -135.57347106934 + 8.2750186920166 ], "errors": [ 0 @@ -25893,7 +18618,7 @@ }, "sm_gibbs_energy": { "values": [ - -220720 + -692212 ], "units": [ "J/mol" @@ -25901,7 +18626,7 @@ }, "sm_enthalpy": { "values": [ - -248100 + -678811 ], "units": [ "J/mol" @@ -25909,7 +18634,7 @@ }, "sm_entropy_abs": { "values": [ - 61.923198699951 + 162.44583129883 ], "units": [ "J/(mol*K)" @@ -25917,7 +18642,7 @@ }, "sm_volume": { "values": [ - 0.72093236446381 + 1.41568338871 ], "errors": [ 0 @@ -25925,13 +18650,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SnO2H- ( + H2O = Sn(OH)3- )", - "symbol": "SnO2H-", - "formula": "Sn|2|O2H-", - "formula_charge": -1, + "name": "RaSO4 aq", + "symbol": "Ra(SO4)@", + "formula": "RaSO4@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -25943,17 +18672,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.41971001029015, - 246.7799987793, - 4.7779002189636, - -28809, - -6.7371997833252, - -122825, - 148470, + 0.29315000772476, + -62.479999542236, + 5.9984998703003, + -27531, + -11.708000183106, + -91256, + -3799, 0 ], "units": [ @@ -25978,7 +18707,7 @@ ], "sm_heat_capacity_p": { "values": [ - -189.21051025391 + -125.11067199707 ], "errors": [ 0 @@ -25989,7 +18718,7 @@ }, "sm_gibbs_energy": { "values": [ - -401964 + -1321649.0155851 ], "units": [ "J/mol" @@ -25997,7 +18726,7 @@ }, "sm_enthalpy": { "values": [ - -505626 + -1429355.1135803 ], "units": [ "J/mol" @@ -26005,7 +18734,7 @@ }, "sm_entropy_abs": { "values": [ - 39.329601287842 + 152.19299316406 ], "units": [ "J/(mol*K)" @@ -26013,7 +18742,7 @@ }, "sm_volume": { "values": [ - 1.3652799129486 + 0.86185944080353 ], "errors": [ 0 @@ -26021,13 +18750,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "_rdc_SnOHCl aq", - "symbol": "Sn(OH)Cl@", - "formula": "Sn|2|OHCl@", - "reaction": "Sn(OH)Cl@", + "name": "SnCl+", + "symbol": "SnCl+", + "formula": "Sn|2|Cl+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -26036,36 +18769,97 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.3027999997139, + -38.470001220703, + 5.894100189209, + -27630, + 8.5486001968384, + -31264, + 28730, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - -111.49891662598 + -1.7653106451034 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -378267.0697041 + -168482 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -461768 + -175644 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - 50.57294845581 + 73.360092163086 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + 0.84324699640274 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SnSO4 aq", - "symbol": "Sn(SO4)@", - "formula": "Sn|2|SO4@", + "name": "SnCl2 aq", + "symbol": "SnCl2@", + "formula": "Sn|2|Cl2@", "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" @@ -26078,16 +18872,16 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.24469000101089, - -180.75, - 6.462299823761, - -27042, - -12.340700149536, - -93455, + 0.66478997468948, + 845.19000244141, + 2.4258999824524, + -31283, + 3.478600025177, + -38471, -3799, 0 ], @@ -26113,7 +18907,7 @@ ], "sm_heat_capacity_p": { "values": [ - -129.62780761719 + -16.690353393555 ], "errors": [ 0 @@ -26124,7 +18918,7 @@ }, "sm_gibbs_energy": { "values": [ - -786789 + -303539 ], "units": [ "J/mol" @@ -26132,7 +18926,7 @@ }, "sm_enthalpy": { "values": [ - -910850 + -344922 ], "units": [ "J/mol" @@ -26140,7 +18934,7 @@ }, "sm_entropy_abs": { "values": [ - 77.152961730957 + 135.2862701416 ], "units": [ "J/(mol*K)" @@ -26148,7 +18942,7 @@ }, "sm_volume": { "values": [ - 0.5077331662178 + 3.5777223110199 ], "errors": [ 0 @@ -26156,13 +18950,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SnO2 aq ( + 2 H2O = Sn(OH)4 aq )", - "symbol": "SnO2@", - "formula": "Sn|4|O|-2|2@", - "formula_charge": 0, + "name": "SnCl3-", + "symbol": "SnCl3-", + "formula": "Sn|2|Cl3-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -26174,18 +18972,42 @@ "TPMethods": [ { "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 1.1157100200653, + 1946.4000244141, + -1.906800031662, + -35835, + 0.21379999816418, + -83302, + 100770, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] } } ], "sm_heat_capacity_p": { "values": [ - 0 + -108.77450561523 ], "errors": [ 0 @@ -26196,7 +19018,7 @@ }, "sm_gibbs_energy": { "values": [ - -479637 + -433345 ], "units": [ "J/mol" @@ -26204,7 +19026,7 @@ }, "sm_enthalpy": { "values": [ - -479637 + -516548 ], "units": [ "J/mol" @@ -26212,7 +19034,7 @@ }, "sm_entropy_abs": { "values": [ - 256.35000610352 + 171.79560852051 ], "units": [ "J/(mol*K)" @@ -26220,7 +19042,7 @@ }, "sm_volume": { "values": [ - 0 + 6.6146717071533 ], "errors": [ 0 @@ -26228,13 +19050,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "_rdc_SnO3-2 ( + 3 H2O = Sn(OH)6-2 )", - "symbol": "SnO3-2", - "formula": "Sn|4|O3-2", - "reaction": "SnO3-2", + "name": "SnF+", + "symbol": "SnF+", + "formula": "Sn|2|F+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -26243,37 +19069,98 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.048719998449087, + -658.22998046875, + 8.3168001174927, + -25068, + 13.372099876404, + -22797, + 54644, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - 75.360527038574 + 15.737419128418 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -611792.02663082 + -337780 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -841948.75318241 + -363604 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -282.34255981445 + 0.62146311998367 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + -1.0854612588882 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "_rdc_SnO3H- ( + 2 H2O = Sn(OH)5- )", - "symbol": "SnO3H-", - "formula": "Sn|4|O3H-", - "reaction": "SnO3H-", + "name": "SnSO4 aq", + "symbol": "Sn(SO4)@", + "formula": "Sn|2|SO4@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -26282,36 +19169,97 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.24469000101089, + -180.75, + 6.462299823761, + -27042, + -12.340700149536, + -93455, + -3799, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - 75.360527038574 + -129.62780761719 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -671155.66375253 + -786789 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -841948.75318241 + -910850 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -83.235939025879 + 77.152961730957 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + 0.5077331662178 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "SrCO3 aq", - "symbol": "Sr(CO3)@", - "formula": "Sr(CO3)@", + "name": "RaCO3 aq", + "symbol": "Ra(CO3)@", + "formula": "RaCO3@", "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" @@ -26324,17 +19272,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - -0.033319998532534, - -859.21997070312, - 9.120096206665, - -24237, - -12.99610042572, - -95733, - -3800, + 0.033489998430014, + -695.71002197266, + 8.4703998565674, + -24913, + -14.963700294495, + -102571, + -3799, 0 ], "units": [ @@ -26359,7 +19307,7 @@ ], "sm_heat_capacity_p": { "values": [ - -134.32228088379 + -148.35295104981 ], "errors": [ 0 @@ -26370,7 +19318,7 @@ }, "sm_gibbs_energy": { "values": [ - -1107830 + -1103745 ], "units": [ "J/mol" @@ -26378,7 +19326,7 @@ }, "sm_enthalpy": { "values": [ - -1207294 + -1177888 ], "units": [ "J/mol" @@ -26386,7 +19334,7 @@ }, "sm_entropy_abs": { "values": [ - 35.563999176025 + 135.93397521973 ], "units": [ "J/(mol*K)" @@ -26394,7 +19342,7 @@ }, "sm_volume": { "values": [ - -1.5228401422501 + -1.0356785058975 ], "errors": [ 0 @@ -26402,13 +19350,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SrOH+", - "symbol": "SrOH+", - "formula": "Sr(OH)+", - "formula_charge": 1, + "name": "Eu(CO3)2-", + "symbol": "Eu(CO3)2-", + "formula": "Eu(CO3)2-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -26420,18 +19372,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.28619998693466, - -79.219993591309, - 6.0585999488831, - -27462, - 4.7575998306274, - -45826, - 33060, - 0 + -0.095490001142025, + -1010.4899902344, + 9.7026996612549, + -23612, + -61.523399353027, + -324729, + 184600, + -0.0016048027900979 ], "units": [ "cal/(mol*bar)", @@ -26455,7 +19407,7 @@ ], "sm_heat_capacity_p": { "values": [ - -31.658376693726 + -604.66540527344 ], "errors": [ 0 @@ -26466,7 +19418,7 @@ }, "sm_gibbs_energy": { "values": [ - -725159 + -1699494 ], "units": [ "J/mol" @@ -26474,7 +19426,7 @@ }, "sm_enthalpy": { "values": [ - -754135.99866859 + -1947046 ], "units": [ "J/mol" @@ -26482,7 +19434,7 @@ }, "sm_entropy_abs": { "values": [ - 61.086399078369 + -60.754119873047 ], "units": [ "J/(mol*K)" @@ -26490,7 +19442,7 @@ }, "sm_volume": { "values": [ - 0.70988637208939 + -2.4436473846435 ], "errors": [ 0 @@ -26498,13 +19450,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog:", + "GEMS_AUG20:2001:dat: " + ] }, { - "name": "SrSO4 aq", - "symbol": "Sr(SO4)@", - "formula": "Sr(SO4)@", - "formula_charge": 0, + "name": "Al(SO4)2-", + "symbol": "Al(SO4)2-", + "formula": "Al(SO4)2-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -26516,17 +19472,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.24381999671459, - -182.50999450684, - 6.4604001045227, - -27035, - -9.6731004714966, - -84183, - -3800, + 0.68274998664856, + 889.25, + 2.2479000091553, + -31466, + -12.022000312805, + -161447, + 211990, 0 ], "units": [ @@ -26551,7 +19507,7 @@ ], "sm_heat_capacity_p": { "values": [ - -110.59869384766 + -268.37173461914 ], "errors": [ 0 @@ -26562,7 +19518,7 @@ }, "sm_gibbs_energy": { "values": [ - -1321366 + -2006304 ], "units": [ "J/mol" @@ -26570,7 +19526,7 @@ }, "sm_enthalpy": { "values": [ - -1451500 + -2338400 ], "units": [ "J/mol" @@ -26578,7 +19534,7 @@ }, "sm_entropy_abs": { "values": [ - 61.588500976562 + -135.5 ], "units": [ "J/(mol*K)" @@ -26586,7 +19542,7 @@ }, "sm_volume": { "values": [ - 0.50248450040817 + 3.1111853122711 ], "errors": [ 0 @@ -26594,13 +19550,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "Sr+2", - "symbol": "Sr+2", - "formula": "Sr+2", - "formula_charge": 2, + "name": "FeSO4 aq", + "symbol": "Fe(SO4)@", + "formula": "Fe(SO4)@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -26612,17 +19572,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.070710003376007, - -1015.0800170898, - 7.0026998519897, - -23594, - 10.745200157166, - -50818, - 113630, + 0.19794000685215, + -294.54000854492, + 6.9007000923157, + -26572, + -8.4130992889404, + -79804, + -3800, 0 ], "units": [ @@ -26647,7 +19607,7 @@ ], "sm_heat_capacity_p": { "values": [ - -41.561626434326 + -101.60369110107 ], "errors": [ 0 @@ -26658,7 +19618,7 @@ }, "sm_gibbs_energy": { "values": [ - -563836 + -848806 ], "units": [ "J/mol" @@ -26666,7 +19626,7 @@ }, "sm_enthalpy": { "values": [ - 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"sm_enthalpy": { - "values": [ - -3595906 - ] - }, - "sm_entropy_abs": { - "values": [ - 234.40414428711 - ] - }, - "sm_volume": { - "values": [ - 0 - ] - } - }, - { - "name": "_rdc_TcCO3(OH)2 aq ", - "symbol": "TcCO3(OH)2@", - "formula": "Tc|4|CO3(OH)2@", - "reaction": "TcCO3(OH)2@", + "name": "Fe(SO4)2-", + "symbol": "Fe(SO4)2-", + "formula": "Fe|3|(SO4)2-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -26840,37 +19769,98 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.66755998134613, + 852.15002441406, + 2.3936998844147, + -31312, + -5.4923000335693, + -133173, + 194570, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - 101.4892501831 + -210.37205505371 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - 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75.360527038574 + -51.280849456787 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -737800.34186282 + -797112 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -848716 + -938560 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - 332.13095092773 + -44.310001373291 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + -0.042081188410521 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog: ", + "AUG20_GEMS:2001.dat:" + ] }, { - "name": "_rdc_TcO+2", - "symbol": "TcO+2", - "formula": "Tc|4|O+2", - "reaction": "TcO+2", + "name": "AlF4-", + "symbol": "AlF4-", + "formula": "AlF4-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -26996,37 +20169,98 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + -0.20359000563621, + -1274.9599609375, + 10.754199981689, + -22519, + 2.4481999874115, + -137569, + 294490, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - 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"43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.28701999783516, + -77.029998779297, + 6.0458002090454, + -27471, + -10.933099746704, + -88563, + -3800, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] } } ], "sm_heat_capacity_p": { "values": [ - 0 + -119.59453582764 ], "errors": [ 0 @@ -27156,7 +20418,7 @@ }, "sm_gibbs_energy": { "values": [ - -562835 + -1320652 ], "units": [ "J/mol" @@ -27164,7 +20426,7 @@ }, "sm_enthalpy": { "values": [ - -562835 + -1439852.9743467 ], "units": [ "J/mol" @@ -27172,7 +20434,7 @@ }, "sm_entropy_abs": { "values": [ - 470.8869934082 + 104.97699737549 ], "units": [ "J/(mol*K)" @@ -27180,7 +20442,7 @@ }, "sm_volume": { "values": [ - 0 + 0.81818377971649 ], "errors": [ 0 @@ -27188,13 +20450,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PRONSPREP:1997:prog: ", + "AUG20_GEMS:2001:dat:" + ] }, { - "name": "Th+4", - "symbol": "Th+4", - "formula": "Th+4", - "formula_charge": 4, + "name": "FeHCO3+", + "symbol": "Fe(HCO3)+", + "formula": "FeHCO3+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -27206,17 +20472,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - -0.42886000871658, - -1825, - 12.915399551392, - -20244, - 40.222198486328, - -30752, - 370930, + 0.31064000725746, + -19.340000152588, + 5.8190999031067, + -27710, + 43.917499542236, + 82195, + 58310, 0 ], "units": [ @@ -27241,7 +20507,7 @@ ], "sm_heat_capacity_p": { "values": [ - 0.75531178712845 + 231.4093170166 ], "errors": [ 0 @@ -27252,7 +20518,7 @@ }, "sm_gibbs_energy": { "values": [ - -705004 + -689860 ], "units": [ "J/mol" @@ -27260,7 +20526,7 @@ }, "sm_enthalpy": { "values": [ - -768522 + -794099 ], "units": [ "J/mol" @@ -27268,7 +20534,7 @@ }, "sm_entropy_abs": { "values": [ - 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}, - "sm_entropy_abs": { - "values": [ - -252.29165649414 - ] - }, - "sm_volume": { - "values": [ - 0 - ] - } - }, - { - "name": "_rdc_ThSCN+3 ", - "symbol": "ThSCN+3", - "formula": "Th|4|S|0|C|0|N|-1|+3 ", - "reaction": "ThSCN+3", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - -38.936305999756 - ] - }, - "sm_gibbs_energy": { - "values": [ - -623720.08406187 - ] - }, - "sm_enthalpy": { - "values": [ - -692122 - ] - }, - "sm_entropy_abs": { - "values": [ - -240.29824829102 - ] - }, - "sm_volume": { - "values": [ - 0 - ] - } - }, - { - "name": "_rdc_ThSi3O9-2 ", - "symbol": "ThSi3O9-2", - "formula": "ThSi3O9-2 ", - "reaction": "ThSi3O9-2", - "aggregate_state": { - "4": "AS_AQUEOUS" - }, - "class_": { - "2": "SC_AQSOLUTE" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - -728.61511230469 - ] - }, - "sm_gibbs_energy": { - "values": [ - -3758102.43154 - 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"2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - -0.0083100004121661, - -797.72998046875, - 8.8688974380493, - -24491, - 129.33439636231, - 276767, - 377828, + 0.33766999840736, + 46.139999389648, + 5.5725002288818, + -27980, + -0.90019989013672, + -75363, + 63880, 0 ], "units": [ @@ -28819,7 +23313,7 @@ ], "sm_heat_capacity_p": { "values": [ - 632.43322753906 + -92.191566467285 ], "errors": [ 0 @@ -28830,7 +23324,7 @@ }, "sm_gibbs_energy": { "values": [ - -649132 + -961084 ], "units": [ "J/mol" @@ -28838,7 +23332,7 @@ }, "sm_enthalpy": { "values": [ - -907474 + -1025221 ], "units": [ "J/mol" @@ -28846,7 +23340,7 @@ }, "sm_entropy_abs": { "values": [ - -608.76989746094 + -25.104000091553 ], "units": [ "J/(mol*K)" @@ -28854,7 +23348,7 @@ }, "sm_volume": { "values": [ - -2.3993883132935 + 1.0004737377167 ], "errors": [ 0 @@ -28862,12 +23356,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Shock_ea_2:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "U(NO3)2+2", - "symbol": "U(NO3)2+2", - "formula": "U|4|(NO3)2+2", + "name": "Ni+2", + "symbol": "Ni+2", + "formula": "Ni+2", "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" @@ -28880,18 +23378,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.48752000927925, - 412.32000732422, - 4.1280999183655, - -29494, - 225.0783996582, - 593538, - 427831, - -0.0032590278424323 + -0.16942000389099, + -1191.8100585938, + 10.434399604797, + -22863, + 13.190500259399, + -54179, + 150670, + 0 ], "units": [ "cal/(mol*bar)", @@ -28915,7 +23413,7 @@ ], "sm_heat_capacity_p": { "values": [ - 1281.4580078125 + -48.306720733643 ], "errors": [ 0 @@ -28926,7 +23424,7 @@ }, "sm_gibbs_energy": { "values": [ - -764775 + -45606 ], "units": [ "J/mol" @@ -28934,7 +23432,7 @@ }, "sm_enthalpy": { "values": [ - -1248177 + -53971 ], "units": [ "J/mol" @@ -28942,7 +23440,7 @@ }, "sm_entropy_abs": { "values": [ - -894.75427246094 + -128.86700439453 ], "units": [ "J/(mol*K)" @@ -28950,7 +23448,7 @@ }, "sm_volume": { "values": [ - 1.2162510156632 + -2.9461619853973 ], "errors": [ 0 @@ -28958,13 +23456,18 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Shock_ea:1997:pap:", + "JULY_GEMS:2009:dat:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "UOH+3", - "symbol": "UOH+3", - "formula": "U|4|(OH)+3", - "formula_charge": 3, + "name": "Eu+2", + "symbol": "Eu+2", + "formula": "Eu|2|+2", + "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -28976,18 +23479,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.21611000597477, - -250.63999938965, - 6.7389998435974, - -26753, - 37.548400878906, - 4894, - 230580, - -0.0018491999944672 + 0.0040699997916818, + -767.76000976562, + 8.7578001022339, + -24615, + 9.5538997650147, + -53567, + 109290, + 0 ], "units": [ "cal/(mol*bar)", @@ -29011,7 +23514,7 @@ ], "sm_heat_capacity_p": { "values": [ - 73.372909545898 + -47.229022979736 ], "errors": [ 0 @@ -29022,7 +23525,7 @@ }, "sm_gibbs_energy": { "values": [ - 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228.5002746582 + -128.69635009766 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -1214557.2024546 + -483708 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -1448769 + -530630 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -296.93789672852 + -325.09698486328 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + -4.5242872238159 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "_rdc_U(OH)4 aq. ", - "symbol": "U(OH)4@", - "formula": "U|4|(OH)4@ ", - "reaction": "U(OH)4@", + "name": "Ba+2", + "symbol": "Ba+2", + "formula": "Ba+2", + "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -29147,37 +23774,97 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.27382999658585, + -1005.6500244141, + -0.046999998390675, + -23633, + 3.7999999523163, + -34500, + 98499.9765625, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - 303.86080932617 + -50.979152679443 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -1421487.5796907 + -560782 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -1734650 + -537561 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -328.4826965332 + 9.6230001449585 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + -1.2901389598846 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "_rdc_U(SCN)2+2 ", - "symbol": "U(SCN)2+2", - "formula": "U|4|(S|0|C|0|N|-1|)2+2", - "reaction": "U(SCN)2+2", + "name": "Br-", + "symbol": "Br-", + "formula": "Br-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -29186,36 +23873,96 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.52689987421036, + 659.40002441406, + 4.7449998855591, + -31430, + -3.7999999523163, + -68109.9765625, + 138580, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - -76.964538574219 + -126.6311340332 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -368752.25905178 + -104056 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -456326 + -121528 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - -107.51712799072 + 82.843002319336 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + 2.4428963661194 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "USO4+2", - "symbol": "U(SO4)+2", - "formula": "U|4|(SO4)+2", + "name": "Ca+2", + "symbol": "Ca+2", + "formula": "Ca+2", "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" @@ -29228,18 +23975,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.22969000041485, - -217.58000183106, - 6.6112999916077, - -26890, - 13.253999710083, - -60939, - 172474, - -0.001402169233188 + -0.019470000639558, + -725.20001220703, + 5.2965998649597, + -24792, + 9, + -25220, + 123660, + 0.98999989032745 ], "units": [ "cal/(mol*bar)", @@ -29263,7 +24010,7 @@ ], "sm_heat_capacity_p": { "values": [ - -62.840000152588 + -30.922515869141 ], "errors": [ 0 @@ -29274,7 +24021,7 @@ }, "sm_gibbs_energy": { "values": [ - -1311854 + -552790 ], "units": [ "J/mol" @@ -29282,7 +24029,7 @@ }, "sm_enthalpy": { "values": [ - -1474364 + -543069 ], "units": [ "J/mol" @@ -29290,7 +24037,7 @@ }, "sm_entropy_abs": { "values": [ - -183.18350219727 + -56.484001159668 ], "units": [ "J/(mol*K)" @@ -29298,7 +24045,7 @@ }, "sm_volume": { "values": [ - -0.037249699234962 + -1.8438742160797 ], "errors": [ 0 @@ -29306,13 +24053,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "U(SO4)2 aq", - "symbol": "U(SO4)2@", - "formula": "U|4|(SO4)2@", - "formula_charge": 0, + "name": "Cl-", + "symbol": "Cl-", + "formula": "Cl-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -29324,18 +24074,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.46867999434471, - 366.20999145508, - 4.3112001419067, - -29303, - -29.107900619507, - -151734, - -3799, - 0 + 0.40319991111755, + 480.09991455078, + 5.563000202179, + -28470, + -4.4000000953674, + -57140, + 145600, + 1.8099999427795 ], "units": [ "cal/(mol*bar)", @@ -29359,7 +24109,7 @@ ], "sm_heat_capacity_p": { "values": [ - -249.33219909668 + -122.49036407471 ], "errors": [ 0 @@ -29370,7 +24120,7 @@ }, "sm_gibbs_energy": { "values": [ - -2078746.01 + -131290 ], "units": [ "J/mol" @@ -29378,7 +24128,7 @@ }, "sm_enthalpy": { "values": [ - -2494601 + -167111 ], "units": [ "J/mol" @@ -29386,7 +24136,7 @@ }, "sm_entropy_abs": { "values": [ - -459.86929321289 + 56.735038757324 ], "units": [ "J/(mol*K)" @@ -29394,7 +24144,7 @@ }, "sm_volume": { "values": [ - 2.1445829868317 + 1.7340893745422 ], "errors": [ 0 @@ -29402,13 +24152,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "U+4", - "symbol": "U+4", - "formula": "U|4|+4", - "formula_charge": 4, + "name": "ClO4- perchlorate ion (not in original NAGRA/PSI TDB)", + "symbol": "ClO4-", + "formula": "Cl|7|O4-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -29420,17 +24173,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - -0.42835998535156, - -1812.1899414062, - 12.895500183106, - -20252, - 40.219299316406, - -29938, - 368350, + 0.81410998106003, + 1556.5400390625, + -7.8077001571655, + -34224, + 16.450000762939, + -65700, + 96990, 0 ], "units": [ @@ -29455,7 +24208,7 @@ ], "sm_heat_capacity_p": { "values": [ - 2.4186923503876 + -24.003158569336 ], "errors": [ 0 @@ -29466,7 +24219,7 @@ }, "sm_gibbs_energy": { "values": [ - -529836 + -8535.36 ], "units": [ "J/mol" @@ -29474,7 +24227,7 @@ }, "sm_enthalpy": { "values": [ - -591126 + -129327 ], "units": [ "J/mol" @@ -29482,7 +24235,7 @@ }, "sm_entropy_abs": { "values": [ - -416.72601318359 + 182.00399780273 ], "units": [ "J/(mol*K)" @@ -29490,7 +24243,7 @@ }, "sm_volume": { "values": [ - -5.425078868866 + 4.3904204368591 ], "errors": [ 0 @@ -29498,13 +24251,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "UCl+3", - "symbol": "UCl+3", - "formula": "U|4|Cl+3", - "formula_charge": 3, + "name": "Cs+", + "symbol": "Cs+", + "formula": "Cs+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -29516,18 +24272,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - -0.20568999648094, - -1279.6300048828, - 10.762299537659, - -22499, - 103.29290008545, - 226448, - 252308, - -0.0021578201558441 + 0.61474978923798, + -13.090000152588, + 4.2094001770019, + -27736, + 6.2699999809265, + -57359.98828125, + 9739.9912109375, + 0 ], "units": [ "cal/(mol*bar)", @@ -29551,7 +24307,7 @@ ], "sm_heat_capacity_p": { "values": [ - 527.45422363281 + -26.24810218811 ], "errors": [ 0 @@ -29562,7 +24318,7 @@ }, "sm_gibbs_energy": { "values": [ - -670944 + -291667 ], "units": [ "J/mol" @@ -29570,7 +24326,7 @@ }, "sm_enthalpy": { "values": [ - -738228 + -257990 ], "units": [ "J/mol" @@ -29578,7 +24334,7 @@ }, "sm_entropy_abs": { "values": [ - -259.95071411133 + 132.84199523926 ], "units": [ "J/(mol*K)" @@ -29586,7 +24342,7 @@ }, "sm_volume": { "values": [ - -3.4161579608917 + 2.1390714645386 ], "errors": [ 0 @@ -29595,20 +24351,15 @@ "J/bar" ] }, - "m_compressibility": { - "values": [ - 0 - ], - "units": [ - "1e-05/K" - ] - } + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "_rdc_UCO3(OH)3- ", - "symbol": "UCO3(OH)3-", - "formula": "U|4|CO3(OH)3- ", - "reaction": "UCO3(OH)3-", + "name": "Eu+3", + "symbol": "Eu+3", + "formula": "Eu+3", + "formula_charge": 3, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -29617,76 +24368,97 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + -0.31036999821663, + -1535.9899902344, + 11.787099838257, + -21440, + 6.0548000335693, + -104900, + 231610, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - -60.832733154297 + -152.13905334473 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - 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"values": [ - -2226099 - ] }, - "sm_entropy_abs": { - "values": [ - 26.890964508057 - ] - }, - "sm_volume": { - "values": [ - 0 - ] - } + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "UO2SO4 aq", - "symbol": "UO2(SO4)@", - "formula": "U|6|O2(SO4)@", - "formula_charge": 0, + "name": "Na+", + "symbol": "Na+", + "formula": "Na+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -30826,17 +25616,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.44817000627518, - 316.35998535156, - 4.5019001960754, - -29097, - 2.008199930191, - -43581, - -3799, + 0.18389999866486, + -228.5, + 3.2560000419617, + -27260, + 18.180000305176, + -29810, + 33060, 0 ], "units": [ @@ -30861,7 +25651,7 @@ ], "sm_heat_capacity_p": { "values": [ - -27.187259674072 + 38.118228912354 ], "errors": [ 0 @@ -30872,7 +25662,7 @@ }, "sm_gibbs_energy": { "values": [ - -1715052 + -261881 ], "units": [ "J/mol" @@ -30880,7 +25670,7 @@ }, "sm_enthalpy": { "values": [ - -1925735 + -240280 ], "units": [ "J/mol" @@ -30888,7 +25678,7 @@ }, "sm_entropy_abs": { "values": [ - -8.9223775863647 + 58.409000396729 ], "units": [ "J/(mol*K)" @@ -30896,7 +25686,7 @@ }, "sm_volume": { "values": [ - 1.9946800470352 + -0.12079634517431 ], "errors": [ 0 @@ -30904,13 +25694,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "UO2(SO4)2-2", - "symbol": "UO2(SO4)2-2", - "formula": "U|6|O2(SO4)2-2", - "formula_charge": -2, + "name": "NbO3-", + "symbol": "NbO3-", + "formula": "NbO3-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -30922,18 +25715,18 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.91088002920151, - 1445.9599609375, - 0.066899999976158, - -33767, - 16.42200088501, - -118927, - 387954, - -0.0028115902096033 + 0.50915002822876, + 464.85000610352, + 3.9272999763489, + -29711, + -3.3375999927521, + -114066, + 158290, + 0 ], "units": [ "cal/(mol*bar)", @@ -30957,7 +25750,7 @@ ], "sm_heat_capacity_p": { "values": [ - 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"2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 0.63911998271942, - 782.65002441406, - 2.6684999465942, - -31024, - 44.228698730469, - 80950, - 65574, - 0 + 0.83013987541199, + -198.46000671387, + -6.2122001647949, + -26970, + 1.6399999856949, + -179980, + 314630, + 3.210000038147 ], "units": [ "cal/(mol*bar)", @@ -31149,7 +25948,7 @@ ], "sm_heat_capacity_p": { "values": [ - 228.60260009766 + -266.09072875977 ], "errors": [ 0 @@ -31160,7 +25959,7 @@ }, "sm_gibbs_energy": { "values": [ - -1084873 + -744459 ], "units": [ "J/mol" @@ -31168,7 +25967,7 @@ }, "sm_enthalpy": { "values": [ - -1183376 + -909697 ], "units": [ "J/mol" @@ -31176,7 +25975,7 @@ }, "sm_entropy_abs": { "values": [ - -28.826480865479 + 18.82799911499 ], "units": [ "J/(mol*K)" @@ -31184,7 +25983,7 @@ }, "sm_volume": { "values": [ - 3.2187929153442 + 1.2917655706406 ], "errors": [ 0 @@ -31193,20 +25992,15 @@ "J/bar" ] }, - "m_compressibility": { - "values": [ - 0 - ], - "units": [ - "1e-05/K" - ] - } + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "UO2Cl2 aq", - "symbol": "UO2Cl2@", - "formula": "U|6|O2Cl2@", - "formula_charge": 0, + "name": "Sn+2", + "symbol": "Sn+2", + "formula": "Sn|2|+2", + "formula_charge": 2, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -31218,17 +26012,17 @@ "TPMethods": [ { "method": { - "2": "solute_hkf88_gems" + "3": "solute_hkf88_reaktoro" }, "eos_hkf_coeffs": { "values": [ - 1.0256400108337, - 1726.2299804688, - -1.0355000495911, - -34925, - 66.471199035645, - 180473, - -3799, + 0.00093999999808147, + -775.15997314453, + 8.7809982299805, + -24584, + 7.4159998893738, + -61919, + 112160, 0 ], "units": [ @@ -31253,7 +26047,7 @@ ], "sm_heat_capacity_p": { "values": [ - 433.02340698242 + -64.369079589844 ], "errors": [ 0 @@ -31264,7 +26058,7 @@ }, "sm_gibbs_energy": { "values": [ - -1208914 + -27489 ], "units": [ "J/mol" @@ -31272,7 +26066,7 @@ }, "sm_enthalpy": { "values": [ - -1351196 + -8776 ], "units": [ "J/mol" @@ -31280,7 +26074,7 @@ }, "sm_entropy_abs": { "values": [ - 1.2164820432663 + -16.736000061035 ], "units": [ "J/(mol*K)" @@ -31288,7 +26082,7 @@ }, "sm_volume": { "values": [ - 6.2147560119629 + -1.5943319797516 ], "errors": [ 0 @@ -31297,20 +26091,15 @@ "J/bar" ] }, - "m_compressibility": { - "values": [ - 0 - ], - "units": [ - "1e-05/K" - ] - } + "datasources": [ + "Shock_ea:1997:pap: " + ] }, { - "name": "_rdc_UO2CO3 aq. 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", - "symbol": "UO2F2@", - "formula": "U|6|O2F2@ ", - "reaction": "UO2F2@", + "name": "FeO2- ( + 2 H2O = Fe(OH)4- )", + "symbol": "FeO2-", + "formula": "Fe|3|O2-", + "formula_charge": -1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -31514,37 +26605,98 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.23837000131607, + -196.02000427246, + 6.5181999206543, + -26979, + -13.320699691773, + -145028, + 146620, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - -188.16850280762 + -234.92835998535 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -1566517.0111331 + -368258 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -1687783 + -443815 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - 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145.87744140625 + 55.971015930176 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -1726373.7763215 + -692595 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -1921563 + -767272 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - 111.42611694336 + -184.93299865723 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + -0.27275115251541 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "_rdc_UO2H2PO4H3PO4+ = UO2H5(PO4)2+", - "symbol": "UO2H5(PO4)2+", - "formula": "U|6|O2H5(PO4)2+", - "reaction": "UO2H5(PO4)2+", + "name": "AlO+ ( + H2O = Al(OH)2+ )", + "symbol": "AlO+", + "formula": "AlO+", + "formula_charge": 1, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -31670,37 +27005,98 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.2170500010252, + -248.11000061035, + 6.724100112915, + -26763, + -2.5982999801636, + -91455, + 95700, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - 235.36671447754 + -125.10720825195 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -3247075.269351 + -660420 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -3595389 + -713640.96808224 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - 251.24903869629 + -112.96800231934 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + 0.03073364123702 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "Shock_ea:1997:pap: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "_rdc_UO2HAsO4@ ", - "symbol": "UO2HAsO4@", - "formula": "U|6|O2HAs|5|O4@ ", - "reaction": "UO2HAsO4@", + "name": "AlO2H aq ( + 2H2O = Al(OH)3 aq )", + "symbol": "AlO2H@", + "formula": "AlO2H@", + "formula_charge": 0, "aggregate_state": { "4": "AS_AQUEOUS" }, @@ -31709,37 +27105,98 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.35337999463081, + 84.849998474121, + 5.4131999015808, + -28140, + -23.412900924683, + -132195, + -3000, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], "sm_heat_capacity_p": { "values": [ - 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"MnSO4 aq", + "symbol": "Mn(SO4)@", + "formula": "MnSO4@", "formula_charge": 0, "aggregate_state": { - "3": "AS_CRYSTAL" + "4": "AS_AQUEOUS" }, "class_": { - "0": "SC_COMPONENT" + "2": "SC_AQSOLUTE" }, "Tst": 298.15, "Pst": 100000, "TPMethods": [ { "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 899.99997558594 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 91.5458984375, - 0.20166899263859, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - }, - "m_phase_trans_props": { - "values": [ - 899.99997558594, - 999999, - 999999, - 99999.8984375, - 999999 - ], - "units": [ - "K", - "J/(mol*K)", - "J/mol", - "J/bar", - "K/bar" - ], - "names": [ - "Temperature", - "dS", - "dH", - "dV", - "dT/dP" - ] - } - }, - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 899.99997558594, - "upperT": 1799.9999755859 + "3": "solute_hkf88_reaktoro" }, - "m_heat_capacity_ft_coeffs": { + "eos_hkf_coeffs": { "values": [ - 200.83200073242, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, + 0.21354000270367, + -256.45001220703, + 6.7509999275208, + -26729, + -6.2564001083374, + -72308, + -3800, 0 ], "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" ], "names": [ - "a0", "a1", "a2", "a3", "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" + "c1", + "c2", + "wref" ] } - }, - { - "method": { - "34": "mv_constant" - } } ], "sm_heat_capacity_p": { "values": [ - 151.67350769043 + -86.206741333008 ], "errors": [ 0 @@ -36537,7 +33952,7 @@ }, "sm_gibbs_energy": { "values": [ - -1017412 + -987840 ], "units": [ "J/mol" @@ -36545,7 +33960,7 @@ }, "sm_enthalpy": { "values": [ - -1120696 + -1123036 ], "units": [ "J/mol" @@ -36553,7 +33968,7 @@ }, "sm_entropy_abs": { "values": [ - 145.72900390625 + 20.920000076294 ], "units": [ "J/(mol*K)" @@ -36561,7 +33976,7 @@ }, "sm_volume": { "values": [ - 4.4524002075195 + 0.2812012732029 ], "errors": [ 0 @@ -36569,74 +33984,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Sverjensky_ea:1997:pap: ", + "AUG20_GEMS:2001.dat: " + ] }, { - "name": "Pyrite", - "symbol": "Py", - "formula": "FeS|0|S|-2|", + "name": "SnO2 aq ( + 2 H2O = Sn(OH)4 aq )", + "symbol": "SnO2@", + "formula": "Sn|4|O|-2|2@", "formula_charge": 0, "aggregate_state": { - "3": "AS_CRYSTAL" + "4": "AS_AQUEOUS" }, "class_": { - "0": "SC_COMPONENT" + "2": "SC_AQSOLUTE" }, "Tst": 298.15, "Pst": 100000, "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 1000.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 74.809913635254, - 0.0055228802375495, - -1276120, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, { "method": { "43": "standard_entropy_cp_integration" @@ -36650,7 +34017,7 @@ ], "sm_heat_capacity_p": { "values": [ - 62.100940704346 + 0 ], "errors": [ 0 @@ -36661,7 +34028,7 @@ }, "sm_gibbs_energy": { "values": [ - -173165 + -479637 ], "units": [ "J/mol" @@ -36669,7 +34036,7 @@ }, "sm_enthalpy": { "values": [ - -184632 + -479637 ], "units": [ "J/mol" @@ -36677,7 +34044,7 @@ }, "sm_entropy_abs": { "values": [ - 52.927597045898 + 256.35000610352 ], "units": [ "J/(mol*K)" @@ -36685,7 +34052,7 @@ }, "sm_volume": { "values": [ - 2.3940000534058 + 0 ], "errors": [ 0 @@ -36693,111 +34060,99 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Tho_Kul:2002:pap:", + "NOV_GEMS:2012:dat:" + ] }, { - "name": "Melanterite", - "symbol": "Melanterite", - "formula": "FeSO4(H2O)7", + "name": "_rdc_Ni3(AsO3)2wx(s) ", + "symbol": "Ni3(AsO3)2wx(s)", + "formula": "Ni3(As|3|O3)2", "formula_charge": 0, + "reaction": "Ni3(AsO3)2wx(s)", "aggregate_state": { "3": "AS_CRYSTAL" }, "class_": { - "0": "SC_COMPONENT" + "2": "SC_AQSOLUTE" }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 29.967031478882 ] }, "sm_gibbs_energy": { "values": [ - -2508855 - ], - "units": [ - "J/mol" + -1360485.1937122 ] }, "sm_enthalpy": { "values": [ - -3013691 - ], - "units": [ - "J/mol" + -1753924.4341316 ] }, "sm_entropy_abs": { "values": [ - 409.20001220703 - ], - "units": [ - "J/(mol*K)" + -544.3359375 ] }, "sm_volume": { "values": [ - 14.64999961853 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" + -3.5762786865234e-7 ] } }, { - "name": "_rdc_Compreignacite ", - "symbol": "compreignacite", - "formula": "K2U|6|6O19(H2O)11", - "reaction": "compreignacite", + "name": "_rdc_PuO2(coll,hyd) colloid", + "symbol": "PuO2(coll,hyd)", + "formula": "Pu|4|O2", + "formula_charge": 0, + "reaction": "PuO2(coll,hyd)", "aggregate_state": { "3": "AS_CRYSTAL" }, "class_": { - "0": "SC_COMPONENT" + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000 + }, + { + "name": "_rdc_PuO2(hyd,ag) hydrous, aged", + "symbol": "PuO2(hyd,ag)", + "formula": "Pu|4|O2", + "formula_charge": 0, + "reaction": "PuO2(hyd,ag)", + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "2": "SC_AQSOLUTE" }, "Tst": 298.15, "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 1601.6956787109 + 150.72105407715 ] }, "sm_gibbs_energy": { "values": [ - -10338127.640652 + -965665.73793208 ] }, "sm_enthalpy": { "values": [ - -11764730 + -1111662 ] }, "sm_entropy_abs": { "values": [ - 160.48262023926 + -230.04646301269 ] }, "sm_volume": { @@ -36807,10 +34162,11 @@ } }, { - "name": "_rdc_K3NpO2(CO3)2(s) ", - "symbol": "K3NpO2(CO3)2(s)", - "formula": "K3Np|5|O2(CO3)2", - "reaction": "K3NpO2(CO3)2(s)", + "name": "_rdc_(NH4)4NpO2(CO3)3(s) solid", + "symbol": "AM4NpO2(CO3)3", + "formula": "(N|-3|H4)4Np|6|O2(CO3)3", + "formula_charge": 0, + "reaction": "AM4NpO2(CO3)3", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -36821,22 +34177,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -557.49963378906 + -599.57080078125 ] }, "sm_gibbs_energy": { "values": [ - -2899396.3297982 + -2850458.6068493 ] }, "sm_enthalpy": { "values": [ - -3085239 + -3419661 ] }, "sm_entropy_abs": { "values": [ - 453.21246337891 + 715.55249023438 ] }, "sm_volume": { @@ -36846,10 +34202,11 @@ } }, { - "name": "_rdc_K4NpO2(CO3)3(s) solid", - "symbol": "K4NpO2(CO3)3", - "formula": "K4Np|6|O2(CO3)3", - "reaction": "K4NpO2(CO3)3", + "name": "_rdc_Soddyite ", + "symbol": "Soddyite", + "formula": "(U|6|O2)2SiO4(H2O)2", + "formula_charge": 0, + "reaction": "Soddyite", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -36860,22 +34217,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -834.44384765625 + 59.100975036621 ] }, "sm_gibbs_energy": { "values": [ - -3660386.3096166 + -3651979.1394082 ] }, "sm_enthalpy": { "values": [ - -3895189 + -4059453 ] }, "sm_entropy_abs": { "values": [ - 667.20190429688 + 39.657814025879 ] }, "sm_volume": { @@ -36885,10 +34242,11 @@ } }, { - "name": "_rdc_KNpO2CO3(s) ", - "symbol": "KNpO2CO3(s)", - "formula": "KNpO2CO3", - "reaction": "KNpO2CO3(s)", + "name": "_rdc_(UO2)3(PO4)2:4H2O(cr) crystalline", + "symbol": "(UO2)3(PO4)2w4", + "formula": "(U|6|O2)3(PO4)2(H2O)4", + "formula_charge": 0, + "reaction": "(UO2)3(PO4)2w4", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -36899,22 +34257,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -284.94421386719 + 612.95172119141 ] }, "sm_gibbs_energy": { "values": [ - -1793304.7527068 + -6125634.9305044 ] }, "sm_enthalpy": { "values": [ - -1905650 + -6777111 ] }, "sm_entropy_abs": { "values": [ - 256.89959716797 + 416.80740356445 ] }, "sm_volume": { @@ -36924,10 +34282,11 @@ } }, { - "name": "Brucite", - "symbol": "Brc", - "formula": "Mg(OH)2", + "name": "_rdc_Am(CO3)1.5(a,h) ", + "symbol": "Am(CO3)1.5(a,h)", + "formula": "Am(CO3)1.5", "formula_charge": 0, + "reaction": "Am(CO3)1.5(a,h)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -36936,122 +34295,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 900.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 101.03104400635, - 0.016787882894278, - -2556424, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 77.278045654297 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -582.79162597656 ] }, "sm_gibbs_energy": { "values": [ - -832227 - ], - "units": [ - "J/mol" + -1485995.3019166 ] }, "sm_enthalpy": { "values": [ - -923272 - ], - "units": [ - "J/mol" + -1630740.5 ] }, "sm_entropy_abs": { "values": [ - 63.136562347412 - ], - "units": [ - "J/(mol*K)" + 40.120761871338 ] }, "sm_volume": { "values": [ - 2.4629998207092 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Magnesite", - "symbol": "Mgs", - "formula": "MgCO3", + "name": "_rdc_Am(OH)3(am) ", + "symbol": "Am(OH)3(am)", + "formula": "Am(OH)3", "formula_charge": 0, + "reaction": "Am(OH)3(am)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37060,122 +34335,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 1000.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 82.554504394531, - 0.052463173866272, - -1986563.25, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 75.848701477051 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 77.289451599121 ] }, "sm_gibbs_energy": { "values": [ - -1029275 - ], - "units": [ - "J/mol" + -1213781.0896772 ] }, "sm_enthalpy": { "values": [ - -1112891 - ], - "units": [ - "J/mol" + -1475417 ] }, "sm_entropy_abs": { "values": [ - 65.689002990723 - ], - "units": [ - "J/(mol*K)" + -318.37927246094 ] }, "sm_volume": { "values": [ - 2.8020000457764 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_MgSeO3w6(cr) ", - "symbol": "MgSeO3w6(cr)", - "formula": "MgSe|4|O3(H2O)6", - "reaction": "MgSeO3w6(cr)", + "name": "_rdc_Am(OH)3(cr) ", + "symbol": "Am(OH)3(cr)", + "formula": "Am(OH)3", + "formula_charge": 0, + "reaction": "Am(OH)3(cr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37186,22 +34377,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 174.96278381348 + 77.289451599121 ] }, "sm_gibbs_energy": { "values": [ - -2272693.80462 + -1221201.5443174 ] }, "sm_enthalpy": { "values": [ - -2706715 + -1475417 ] }, "sm_entropy_abs": { "values": [ - 326.41058349609 + -293.4909362793 ] }, "sm_volume": { @@ -37211,10 +34402,11 @@ } }, { - "name": "_rdc_Pyrochroite", - "symbol": "pyrochroite", - "formula": "Mn(OH)2", - "reaction": "pyrochroite", + "name": "_rdc_AmO2OH(am) ", + "symbol": "AmO2OH(am)", + "formula": "Am|5|O2OH", + "formula_charge": 0, + "reaction": "AmO2OH(am)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37225,22 +34417,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 134.16833496094 + 75.360527038574 ] }, "sm_gibbs_energy": { "values": [ - -618141.76112981 + -939347.00638873 ] }, "sm_enthalpy": { "values": [ - -793090 + -1090181 ] }, "sm_entropy_abs": { "values": [ - -218.93698120117 + -77.444801330566 ] }, "sm_volume": { @@ -37250,10 +34442,11 @@ } }, { - "name": "Hausmannite", - "symbol": "Hausmannite", - "formula": "Mn|3|2Mn|2|O4", + "name": "_rdc_AmOHCO3(am,hyd) ", + "symbol": "AmOHCO3(am,hyd)", + "formula": "AmOHCO3", "formula_charge": 0, + "reaction": "AmOHCO3(am,hyd)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37262,122 +34455,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 1400.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - -7.4320001602173, - 0.094870001077652, - -6712000, - 3396, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 142.02284240723 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -574.46325683594 ] }, "sm_gibbs_energy": { "values": [ - -1291984 - ], - "units": [ - "J/mol" + -1399252.4490249 ] }, "sm_enthalpy": { "values": [ - -1394021 - ], - "units": [ - "J/mol" + -1523094 ] }, "sm_entropy_abs": { "values": [ - 164.10000610352 - ], - "units": [ - "J/(mol*K)" + 121.41627502441 ] }, "sm_volume": { "values": [ - 4.6950001716614 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Manganite", - "symbol": "Manganite", - "formula": "Mn|3|OOH", + "name": "_rdc_AmOHCO3w0.5(cr) ", + "symbol": "AmOHCO3w0.5(cr)", + "formula": "AmOHCO3(H2O)0.5", "formula_charge": 0, + "reaction": "AmOHCO3w0.5(cr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37386,122 +34495,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 600.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 149.69999694824, - 0.018759999424219, - 41700, - -1314.1999511719, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 79.651985168457 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -536.78295898438 ] }, "sm_gibbs_energy": { "values": [ - -560262 - ], - "units": [ - "J/mol" + -1530401.6414929 ] }, "sm_enthalpy": { "values": [ - -650453 - ], - "units": [ - "J/mol" + -1666034.5 ] }, "sm_entropy_abs": { "values": [ - 0 - ], - "units": [ - "J/(mol*K)" + 198.49645996094 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Pyrolusite", - "symbol": "Pyrolusite", - "formula": "Mn|4|O2", + "name": "_rdc_Witherite", + "symbol": "witherite", + "formula": "BaCO3", "formula_charge": 0, + "reaction": "witherite", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37510,122 +34535,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 850.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 290.39999389648, - -0.14419999718666, - 2012000, - -3787, - 0.000045400000090012, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 54.75654220581 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 207.53199768066 ] }, "sm_gibbs_energy": { "values": [ - -468705 - ], - "units": [ - "J/mol" + -1137634.7481229 ] }, "sm_enthalpy": { "values": [ - -523673 - ], - "units": [ - "J/mol" + -1215610.0042674 ] }, "sm_entropy_abs": { "values": [ - 52.79999923706 - ], - "units": [ - "J/(mol*K)" + 114.35758209228 ] }, "sm_volume": { "values": [ - 1.6610000133514 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_Rhodochrosite(syn) synthetic", - "symbol": "Rds-Syn", - "formula": "MnCO3", - "reaction": "Rds-Syn", + "name": "_rdc_BaSeO3(cr) ", + "symbol": "BaSeO3(cr)", + "formula": "BaSe|4|O3", + "formula_charge": 0, + "reaction": "BaSeO3(cr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37636,22 +34577,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 81.598442077637 + -306.51742553711 ] }, "sm_gibbs_energy": { "values": [ - -817827.04677019 + -960274.27320107 ] }, "sm_enthalpy": { "values": [ - -896437.00426741 + -1039461 ] }, "sm_entropy_abs": { "values": [ - 81.817901611328 + 146.74092102051 ] }, "sm_volume": { @@ -37661,10 +34602,11 @@ } }, { - "name": "Rhodochrosite", - "symbol": "Rds", - "formula": "MnCO3", + "name": "_rdc_BaSeO4(cr) ", + "symbol": "BaSeO4(cr)", + "formula": "BaSe|6|O4", "formula_charge": 0, + "reaction": "BaSeO4(cr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37673,122 +34615,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 700.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 92.006156921387, - 0.038911201059818, - -1962296, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 81.532829284668 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 0.11305618286133 ] }, "sm_gibbs_energy": { "values": [ - -822051 - ], - "units": [ - "J/mol" + -1043445.7241997 ] }, "sm_enthalpy": { "values": [ - -895240 - ], - "units": [ - "J/mol" + -1146761 ] }, "sm_entropy_abs": { "values": [ - 100 - ], - "units": [ - "J/(mol*K)" + 168.17323303223 ] }, "sm_volume": { "values": [ - 3.107500076294 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_MnSeO3w2(cr) ", - "symbol": "MnSeO3w2(cr)", - "formula": "MnSe|4|O3(H2O)2", - "reaction": "MnSeO3w2(cr)", + "name": "_rdc_Uranophane ", + "symbol": "Uranophane", + "formula": "Ca(H3O)2(UO2)2(SiO4)2(H2O)3", + "formula_charge": 0, + "reaction": "Uranophane", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37799,22 +34657,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -121.36994934082 + 86.497085571289 ] }, "sm_gibbs_energy": { "values": [ - -1110675.1194351 + -6205829.4049092 ] }, "sm_enthalpy": { "values": [ - -1300290 + -6909658 ] }, "sm_entropy_abs": { "values": [ - 212.46598815918 + 346.83721923828 ] }, "sm_volume": { @@ -37824,10 +34682,11 @@ } }, { - "name": "Mo(cr) crystalline", - "symbol": "Mo", - "formula": "Mo|0|", + "name": "_rdc_CaSeO3w(cr) ", + "symbol": "CaSeO3w(cr)", + "formula": "CaSe|4|O3H2O", "formula_charge": 0, + "reaction": "CaSeO3w(cr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37836,128 +34695,78 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 2500.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 41.669998168945, - -0.0091650001704693, - 108200, - -288.20001220703, - 0.0000049039999794331, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 23.899799346924 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + -211.10028076172 ] }, "sm_gibbs_energy": { "values": [ - 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/mol" + -1188894.468998 ] }, "sm_enthalpy": { + "values": [ + -1336150 + ] + }, + "sm_entropy_abs": { + "values": [ + 130.86613464356 + ] + }, + "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/mol" + ] + } + }, + { + "name": "_rdc_CaSn(OH)6(s) solid", + "symbol": "CaSn(OH)6(s)", + "formula": "CaSn|4|(OH)6", + "formula_charge": 0, + "reaction": "CaSn(OH)6(s)", + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "sm_heat_capacity_p": { + "values": [ + 270.51959228516 + ] + }, + "sm_gibbs_energy": { + "values": [ + -1931499.0343309 + ] + }, + "sm_enthalpy": { + "values": [ + -2242660.7531824 ] }, "sm_entropy_abs": { "values": [ - 28.659999847412 - ], - "units": [ - "J/(mol*K)" + 56.647636413574 ] }, "sm_volume": { "values": [ - 0.93870002031326 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Tugarinovite", - "symbol": "Tugarinovite", - "formula": "Mo|4|O2", + "name": "_rdc_Becquerelite ", + "symbol": "becquerelite", + "formula": "CaU|6|6O19(H2O)11", "formula_charge": 0, + "reaction": "becquerelite", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -37966,122 +34775,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 600.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 59.035999298096, - 0.024350000545382, - -912100, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 56.03535079956 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 1553.9956054688 ] }, "sm_gibbs_energy": { "values": [ - -535098 - ], - "units": [ - "J/mol" + -10306586.297747 ] }, "sm_enthalpy": { "values": [ - -591012 - ], - "units": [ - "J/mol" + -11803521 ] }, "sm_entropy_abs": { "values": [ - 46.275001525879 - ], - "units": [ - "J/(mol*K)" + -163.18118286133 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Molybdite", - "symbol": "Molybdite", - "formula": "Mo|6|O3", + "name": "_rdc_Cm(OH)3(am,coll)", + "symbol": "Cm(OH)3(am,coll)", + "formula": "Cm(OH)3", "formula_charge": 0, + "reaction": "Cm(OH)3(am,coll)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38090,122 +34815,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 1074.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 6.433000087738, - 0.062780000269413, - -2460000, - 1337, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 74.908111572266 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 226.08157348633 ] }, "sm_gibbs_energy": { "values": [ - -670101 - ], - "units": [ - "J/mol" + -1208758.3658825 ] }, "sm_enthalpy": { "values": [ - -747229 - ], - "units": [ - "J/mol" + -1472643 ] }, "sm_entropy_abs": { "values": [ - 77.699996948242 - ], - "units": [ - "J/(mol*K)" + -310.5227355957 ] }, "sm_volume": { "values": [ - 3.055999994278 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_Na-Boltwoodite ", - "symbol": "Na-Boltwoodite", - "formula": "Na(H3O)U|6|O2SiO4(H2O)", - "reaction": "Na-Boltwoodite", + "name": "_rdc_Eu(OH)3(am) amorphous", + "symbol": "Eu(OH)3(am)", + "formula": "Eu|3|(OH)3", + "formula_charge": 0, + "reaction": "Eu(OH)3(am)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38216,22 +34857,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 59.147766113281 + 73.942527770996 ] }, "sm_gibbs_energy": { "values": [ - -2963530.3562206 + -1185550.4602556 ] }, "sm_enthalpy": { "values": [ - -3280634 + -1462968 ] }, "sm_entropy_abs": { "values": [ - 204.04875183106 + -348.93264770508 ] }, "sm_volume": { @@ -38241,10 +34882,11 @@ } }, { - "name": "_rdc_Na-Weeksite ", - "symbol": "Na-Weeksite", - "formula": "Na2(UO2)2(Si2O5)3(H2O)4", - "reaction": "Na-Weeksite", + "name": "_rdc_Eu(OH)3(cr) crystalline", + "symbol": "Eu(OH)3(cr)", + "formula": "Eu|3|(OH)3", + "formula_charge": 0, + "reaction": "Eu(OH)3(cr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38255,22 +34897,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -1231.0009765625 + 73.942527770996 ] }, "sm_gibbs_energy": { "values": [ - -9081172.9369536 + -1200962.1737391 ] }, "sm_enthalpy": { "values": [ - -9786311 + -1338578 ] }, "sm_entropy_abs": { "values": [ - 832.78564453125 + 119.96457672119 ] }, "sm_volume": { @@ -38280,10 +34922,11 @@ } }, { - "name": "_rdc_Na3NpO2(CO3)2(cr)", - "symbol": "Na3NpO2(CO3)2", - "formula": "Na3Np|5|O2(CO3)2", - "reaction": "Na3NpO2(CO3)2", + "name": "_rdc_Eu2(CO3)3(cr) crystalline", + "symbol": "Eu2(CO3)3", + "formula": "Eu|3|2(CO3)3", + "formula_charge": 0, + "reaction": "Eu2(CO3)3", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38294,22 +34937,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -468.31134033203 + -1172.2770996094 ] }, "sm_gibbs_energy": { "values": [ - -2830575.3576799 + -2932653.4710827 ] }, "sm_enthalpy": { "values": [ - -3049662 + -3236583 ] }, "sm_entropy_abs": { "values": [ - 301.56903076172 + 76.569313049316 ] }, "sm_volume": { @@ -38319,10 +34962,11 @@ } }, { - "name": "_rdc_Na6Th(CO3)5:12H2O(cr) ", - "symbol": "Na6Th(CO3)5w12", - "formula": "Na6Th|4|(CO3)5(H2O)12", - "reaction": "Na6Th(CO3)5w12", + "name": "_rdc_EuF3(cr) crystalline", + "symbol": "EuF3", + "formula": "Eu|3|F3", + "formula_charge": 0, + "reaction": "EuF3", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38333,22 +34977,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -312.8740234375 + -491.49896240234 ] }, "sm_gibbs_energy": { "values": [ - -8003275.3737054 + -1519035.9313382 ] }, "sm_enthalpy": { "values": [ - -9017329 + -1611501 ] }, "sm_entropy_abs": { "values": [ - 1324.8483886719 + 71.82869720459 ] }, "sm_volume": { @@ -38358,10 +35002,11 @@ } }, { - "name": "_rdc_NaAm(CO3)2w5(cr)", - "symbol": "NaAm(CO3)2w5(cr)", - "formula": "NaAm(CO3)2(H2O)5", - "reaction": "NaAm(CO3)2w5(cr)", + "name": "_rdc_EuOHCO3(cr) crystalline", + "symbol": "EuCO3OH(cr)", + "formula": "EuOHCO3", + "formula_charge": 0, + "reaction": "EuCO3OH(cr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38372,22 +35017,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -312.53729248047 + -577.81018066406 ] }, "sm_gibbs_energy": { "values": [ - -3222326.8826496 + -1383579.5120713 ] }, "sm_enthalpy": { "values": [ - -3638081 + -1510645 ] }, "sm_entropy_abs": { "values": [ - 505.46817016602 + 132.98156738281 ] }, "sm_volume": { @@ -38397,10 +35042,11 @@ } }, { - "name": "_rdc_NaAmO2CO3(s) ", - "symbol": "NaAmO2CO3(s)", - "formula": "NaAm|5|O2CO3", - "reaction": "NaAmO2CO3(s)", + "name": "_rdc_Fe(OH)3(am) amorphous", + "symbol": "Fe(OH)3(am)", + "formula": "Fe|3|(OH)3", + "formula_charge": 0, + "reaction": "Fe(OH)3(am)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38411,22 +35057,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -251.21478271484 + 149.36779785156 ] }, "sm_gibbs_energy": { "values": [ - -1584497.2872899 + -700193.78984533 ] }, "sm_enthalpy": { "values": [ - -1719891 + -907225 ] }, "sm_entropy_abs": { "values": [ - 171.18904113769 + -163.35433959961 ] }, "sm_volume": { @@ -38436,10 +35082,11 @@ } }, { - "name": "_rdc_NaNpO2CO3:3.5H2O(cr)", - "symbol": "NaNpO2CO3w3.5", - "formula": "NaNp|5|O2CO3(H2O)3.5", - "reaction": "NaNpO2CO3w3.5", + "name": "_rdc_Fe(OH)3(mic) microcrystalline", + "symbol": "Fe(OH)3(mic)", + "formula": "Fe|3|(OH)3", + "formula_charge": 0, + "reaction": "Fe(OH)3(mic)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38450,22 +35097,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 8.5470657348633 + 149.36779785156 ] }, "sm_gibbs_energy": { "values": [ - -2590591.9623403 + -711609.8739072 ] }, "sm_enthalpy": { "values": [ - -2894374.5 + -907225 ] }, "sm_entropy_abs": { "values": [ - 417.83401489258 + -125.0645980835 ] }, "sm_volume": { @@ -38475,10 +35122,11 @@ } }, { - "name": "NbO2(cr) crystalline", - "symbol": "NbO2(cr)", - "formula": "Nb|4|O2", + "name": "_rdc_FeCO3(pr) precipitate", + "symbol": "FeCO3(pr)", + "formula": "FeCO3", "formula_charge": 0, + "reaction": "FeCO3(pr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38487,122 +35135,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 600.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 48.95000076294, - 0.03999999910593, - -301000, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - } - }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "34": "mv_constant" - } - } - ], "sm_heat_capacity_p": { "values": [ - 57.489921569824 - ], - "errors": [ - 0 - ], - "units": [ - "J/(mol*K)" + 52.713520050049 ] }, "sm_gibbs_energy": { "values": [ - -757515 - ], - "units": [ - "J/mol" + -679135.52929205 ] }, "sm_enthalpy": { "values": [ - -813279 - ], - "units": [ - "J/mol" + -767345.00426741 ] }, "sm_entropy_abs": { "values": [ - 54.516998291016 - ], - "units": [ - "J/(mol*K)" + 44.892593383789 ] }, "sm_volume": { "values": [ 0 - ], - "errors": [ - 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "_rdc_Nb2O5(cr) crystalline", - "symbol": "Nb2O5(cr)", - "formula": "Nb|5|2O5", - "reaction": "Nb2O5(cr)", + "name": "_rdc_Compreignacite ", + "symbol": "compreignacite", + "formula": "K2U|6|6O19(H2O)11", + "formula_charge": 0, + "reaction": "compreignacite", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38613,22 +35177,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -417.92559814453 + 1601.6956787109 ] }, "sm_gibbs_energy": { "values": [ - -1802134.159117 + -10338127.640652 ] }, "sm_enthalpy": { "values": [ - -1850673 + -11764730 ] }, "sm_entropy_abs": { "values": [ - 422.88134765625 + 160.48262023926 ] }, "sm_volume": { @@ -38638,10 +35202,11 @@ } }, { - "name": "_rdc_Ni(OH)2(cr,beta)", - "symbol": "Ni(OH)2(cr,beta)", - "formula": "Ni(OH)2", - "reaction": "Ni(OH)2(cr,beta)", + "name": "_rdc_K3NpO2(CO3)2(s) ", + "symbol": "K3NpO2(CO3)2(s)", + "formula": "K3Np|5|O2(CO3)2", + "formula_charge": 0, + "reaction": "K3NpO2(CO3)2(s)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38652,35 +35217,36 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 79.814331054688 + -557.49963378906 ] }, "sm_gibbs_energy": { "values": [ - -457069.37681911 + -2899396.3297982 ] }, "sm_enthalpy": { "values": [ - -541393.39136417 + -3085239 ] }, "sm_entropy_abs": { "values": [ - 82.87899017334 + 453.21246337891 ] }, "sm_volume": { "values": [ - 4.1723251342773e-7 + 0 ] } }, { - "name": "_rdc_Ni3(AsO4)2w8(s) ", - "symbol": "Ni3(AsO4)2w8(s)", - "formula": "Ni3(As|5|O4)2(H2O)8", - "reaction": "Ni3(AsO4)2w8(s)", + "name": "_rdc_K4NpO2(CO3)3(s) solid", + "symbol": "K4NpO2(CO3)3", + "formula": "K4Np|6|O2(CO3)3", + "formula_charge": 0, + "reaction": "K4NpO2(CO3)3", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38691,22 +35257,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -508.92510986328 + -834.44384765625 ] }, "sm_gibbs_energy": { "values": [ - -3491387.9810692 + -3660386.3096166 ] }, "sm_enthalpy": { "values": [ - -4176238.0474297 + -3895189 ] }, "sm_entropy_abs": { "values": [ - 549.46697998047 + 667.20190429688 ] }, "sm_volume": { @@ -38716,10 +35282,11 @@ } }, { - "name": "_rdc_NiCO3(cr) ", - "symbol": "NiCO3(cr)", - "formula": "NiCO3", - "reaction": "NiCO3(cr)", + "name": "_rdc_KNpO2CO3(s) ", + "symbol": "KNpO2CO3(s)", + "formula": "KNpO2CO3", + "formula_charge": 0, + "reaction": "KNpO2CO3(s)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38730,22 +35297,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -337.63973999023 + -284.94421386719 ] }, "sm_gibbs_energy": { "values": [ - -636376.46234027 + -1793304.7527068 ] }, "sm_enthalpy": { "values": [ - -712404.77870075 + -1905650 ] }, "sm_entropy_abs": { "values": [ - 88.334007263184 + 256.89959716797 ] }, "sm_volume": { @@ -38755,10 +35322,11 @@ } }, { - "name": "_rdc_NiCO3w5.5(s) ", - "symbol": "NiCO3w5.5(s)", - "formula": "NiCO3(H2O)5.5", - "reaction": "NiCO3w5.5(s)", + "name": "_rdc_MgSeO3w6(cr) ", + "symbol": "MgSeO3w6(cr)", + "formula": "MgSe|4|O3(H2O)6", + "formula_charge": 0, + "reaction": "MgSeO3w6(cr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38769,22 +35337,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 76.843170166016 + 174.96278381348 ] }, "sm_gibbs_energy": { "values": [ - -1921076.0564929 + -2272693.80462 ] }, "sm_enthalpy": { "values": [ - -2312349.2274028 + -2706715 ] }, "sm_entropy_abs": { "values": [ - 313.91046142578 + 326.41058349609 ] }, "sm_volume": { @@ -38794,10 +35362,11 @@ } }, { - "name": "_rdc_NiO(cr) ", - "symbol": "NiO(cr)", - "formula": "NiO", - "reaction": "NiO(cr)", + "name": "_rdc_Pyrochroite", + "symbol": "pyrochroite", + "formula": "Mn(OH)2", + "formula_charge": 0, + "reaction": "pyrochroite", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38808,22 +35377,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 42.203804016113 + 134.16833496094 ] }, "sm_gibbs_energy": { "values": [ - -211552.63545394 + -618141.76112981 ] }, "sm_enthalpy": { "values": [ - -238711.18954406 + -793090 ] }, "sm_entropy_abs": { "values": [ - 41.355995178223 + -218.93698120117 ] }, "sm_volume": { @@ -38833,10 +35402,11 @@ } }, { - "name": "_rdc_NiSeO3w2(cr) ", - "symbol": "NiSeO3w2(cr)", - "formula": "NiSe|4|O3(H2O)2", - "reaction": "NiSeO3w2(cr)", + "name": "_rdc_Rhodochrosite(syn) synthetic", + "symbol": "Rds-Syn", + "formula": "MnCO3", + "formula_charge": 0, + "reaction": "Rds-Syn", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38847,22 +35417,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -153.12394714356 + 81.598442077637 ] }, "sm_gibbs_energy": { "values": [ - -915468.64377942 + -817827.04677019 ] }, "sm_enthalpy": { "values": [ - -1132933 + -896437.00426741 ] }, "sm_entropy_abs": { "values": [ - 116.9192199707 + 81.817901611328 ] }, "sm_volume": { @@ -38872,10 +35442,11 @@ } }, { - "name": "_rdc_NpO2(am,hyd) amorphous, hydrous", - "symbol": "NpO2(am,hyd)", - "formula": "Np|4|O2", - "reaction": "NpO2(am,hyd)", + "name": "_rdc_MnSeO3w2(cr) ", + "symbol": "MnSeO3w2(cr)", + "formula": "MnSe|4|O3(H2O)2", + "formula_charge": 0, + "reaction": "MnSeO3w2(cr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38886,22 +35457,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 150.72105407715 + -121.36994934082 ] }, "sm_gibbs_energy": { "values": [ - -970161.62942165 + -1110675.1194351 ] }, "sm_enthalpy": { "values": [ - -1127762 + -1300290 ] }, "sm_entropy_abs": { "values": [ - -273.15258789062 + 212.46598815918 ] }, "sm_volume": { @@ -38911,10 +35482,11 @@ } }, { - "name": "_rdc_NpO2OH(am,ag) amorphous, aged", - "symbol": "NpO2OH(am,ag)", - "formula": "Np|5|O2OH", - "reaction": "NpO2OH(am,ag)", + "name": "_rdc_Na-Boltwoodite ", + "symbol": "Na-Boltwoodite", + "formula": "Na(H3O)U|6|O2SiO4(H2O)", + "formula_charge": 0, + "reaction": "Na-Boltwoodite", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38925,22 +35497,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 71.360527038574 + 59.147766113281 ] }, "sm_gibbs_energy": { "values": [ - -1118155.2024546 + -2963530.3562206 ] }, "sm_enthalpy": { "values": [ - -1222981 + -3280634 ] }, "sm_entropy_abs": { "values": [ - 71.892196655273 + 204.04875183106 ] }, "sm_volume": { @@ -38950,10 +35522,11 @@ } }, { - "name": "_rdc_NpO2OH(am,fr) amorphous, fresh", - "symbol": "NpO2OH(am,fr)", - "formula": "Np|5|O2OH", - "reaction": "NpO2OH(am,fr)", + "name": "_rdc_Na-Weeksite ", + "symbol": "Na-Weeksite", + "formula": "Na2(UO2)2(Si2O5)3(H2O)4", + "formula_charge": 0, + "reaction": "Na-Weeksite", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -38964,22 +35537,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 71.360527038574 + -1231.0009765625 ] }, "sm_gibbs_energy": { "values": [ - -1114730.3772361 + -9081172.9369536 ] }, "sm_enthalpy": { "values": [ - -1222981 + -9786311 ] }, "sm_entropy_abs": { "values": [ - 60.405277252197 + 832.78564453125 ] }, "sm_volume": { @@ -38989,10 +35562,11 @@ } }, { - "name": "_rdc_NpO2CO3(s) solid", - "symbol": "NpO2CO3", - "formula": "Np|6|O2CO3", - "reaction": "NpO2CO3", + "name": "_rdc_Na3NpO2(CO3)2(cr)", + "symbol": "Na3NpO2(CO3)2", + "formula": "Na3Np|5|O2(CO3)2", + "formula_charge": 0, + "reaction": "Na3NpO2(CO3)2", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -39003,22 +35577,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - -289.3330078125 + -468.31134033203 ] }, "sm_gibbs_energy": { "values": [ - -1407219.4136516 + -2830575.3576799 ] }, "sm_enthalpy": { "values": [ - -1536011 + -3049662 ] }, "sm_entropy_abs": { "values": [ - 137.11604309082 + 301.56903076172 ] }, "sm_volume": { @@ -39028,10 +35602,11 @@ } }, { - "name": "_rdc_NpO3:H2O(cr) crystalline", - "symbol": "NpO3w1", - "formula": "Np|6|O3H2O", - "reaction": "NpO3w1", + "name": "_rdc_Na6Th(CO3)5:12H2O(cr) ", + "symbol": "Na6Th(CO3)5w12", + "formula": "Na6Th|4|(CO3)5(H2O)12", + "formula_charge": 0, + "reaction": "Na6Th(CO3)5w12", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -39042,22 +35617,22 @@ "Pst": 100000, "sm_heat_capacity_p": { "values": [ - 150.72105407715 + -312.8740234375 ] }, "sm_gibbs_energy": { "values": [ - -1239043.0100908 + -8003275.3737054 ] }, "sm_enthalpy": { "values": [ - -1432462 + -9017329 ] }, "sm_entropy_abs": { "values": [ - -57.276428222656 + 1324.8483886719 ] }, "sm_volume": { @@ -39067,10 +35642,11 @@ } }, { - "name": "Pd(OH)2(s) solid", - "symbol": "Pd(OH)2(s)", - "formula": "Pd(OH)2", + "name": "_rdc_NaAm(CO3)2w5(cr)", + "symbol": "NaAm(CO3)2w5(cr)", + "formula": "NaAm(CO3)2(H2O)5", "formula_charge": 0, + "reaction": "NaAm(CO3)2w5(cr)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -39079,122 +35655,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 1000.15 - }, - 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"sm_volume": { "values": [ - 2.8379998207092 - ], - "errors": [ 0 - ], - "units": [ - "J/bar" ] } }, { - "name": "Pd(cr) crystalline", - "symbol": "Pd", - "formula": "Pd|0|", + "name": "_rdc_NaAmO2CO3(s) ", + "symbol": "NaAmO2CO3(s)", + "formula": "NaAm|5|O2CO3", "formula_charge": 0, + "reaction": "NaAmO2CO3(s)", "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -39203,131 +35695,38 @@ }, "Tst": 298.15, "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 273.15, - "upperT": 2500.15 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 23.974000930786, - 0.0059329001232982, - -35564, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - 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+40598,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SiO2(am) amorphous", - "symbol": "Amor-Sl", - "formula": "SiO2", + "name": "Dolomite(dis) disordered", + "symbol": "Dis-Dol", + "formula": "CaMg(CO3)2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -40247,13 +40625,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 622.15 + "upperT": 1000.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 24.811100006104, - 0.1974849998951, - -9531150, + 187.07081604004, + 0.074387334287167, + -4580643, 0, 0, 0, @@ -40292,11 +40670,6 @@ ] } }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, { "method": { "34": "mv_constant" @@ -40305,7 +40678,7 @@ ], "sm_heat_capacity_p": { "values": [ - -23.528799057007 + 157.71978759766 ], "errors": [ 0 @@ -40316,7 +40689,7 @@ }, "sm_gibbs_energy": { "values": [ - -848903 + -2157149 ], "units": [ "J/mol" @@ -40324,7 +40697,7 @@ }, "sm_enthalpy": { "values": [ - -897789 + -2316512 ], "units": [ "J/mol" @@ -40332,7 +40705,7 @@ }, "sm_entropy_abs": { "values": [ - 59.998600006104 + 166.6905670166 ], "units": [ "J/(mol*K)" @@ -40340,7 +40713,7 @@ }, "sm_volume": { "values": [ - 2.9000000953674 + 6.4390001296997 ], "errors": [ 0 @@ -40348,12 +40721,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Tin(cr) crystalline (white, tet.)", - "symbol": "Sn", - "formula": "Sn|0|", + "name": "Dolomite(ord) ordered", + "symbol": "Ord-Dol", + "formula": "CaMg(CO3)2", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -40371,86 +40748,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 505.06000366211 - }, - "m_heat_capacity_ft_coeffs": { - "values": [ - 18.493299484253, - 0.0263592004776, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "units": [ - "J/(mol*K)", - "J/(mol*K^2)", - "(J*K)/mol", - "J/(mol*K^0.5)", - "J/(mol*K^3)", - "J/(mol*K^4)", - "J/(mol*K^5)", - "(J*K^2)/mol", - "J/mol", - "J/(mol*K^1.5)", - "J/(mol*K)" - ], - "names": [ - "a0", - "a1", - "a2", - "a3", - "a4", - "a5", - "a6", - "a7", - "a8", - "a9", - "a10" - ] - }, - "m_phase_trans_props": { - "values": [ - 505.06000366211, - 13.917400360107, - 7029.1201171875, - 99999.8984375, - 999999 - ], - "units": [ - "K", - "J/(mol*K)", - "J/mol", - "J/bar", - "K/bar" - ], - "names": [ - "Temperature", - "dS", - "dH", - "dV", - "dT/dP" - ] - } - }, - { - "method": { - "0": "cp_ft_equation" - }, - "limitsTP": { - "range": true, - "lowerT": 505.06000366211, - "upperT": 3000.0000976563 + "upperT": 1000.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 30.543199539185, - 0, + 187.07081604004, + 0.074387334287167, + -4580643, 0, 0, 0, @@ -40497,7 +40801,7 @@ ], "sm_heat_capacity_p": { "values": [ - 26.352294921875 + 157.71978759766 ], "errors": [ 0 @@ -40508,7 +40812,7 @@ }, "sm_gibbs_energy": { "values": [ - 0 + -2160289 ], "units": [ "J/mol" @@ -40516,7 +40820,7 @@ }, "sm_enthalpy": { "values": [ - 0 + -2323082 ], "units": [ "J/mol" @@ -40524,7 +40828,7 @@ }, "sm_entropy_abs": { "values": [ - 51.212200164795 + 155.18455505371 ], "units": [ "J/(mol*K)" @@ -40532,7 +40836,7 @@ }, "sm_volume": { "values": [ - 1.6289000511169 + 6.4339995384216 ], "errors": [ 0 @@ -40540,12 +40844,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "SnO(s) solid", - "symbol": "Sn-Ox", - "formula": "Sn|2|O", + "name": "Anhydrite", + "symbol": "Anh", + "formula": "CaSO4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -40563,12 +40871,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1237.15 + "upperT": 1453.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 39.95719909668, - 0.014643999747932, + 70.20751953125, + 0.09874240309, 0, 0, 0, @@ -40608,11 +40916,6 @@ ] } }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, { "method": { "34": "mv_constant" @@ -40621,7 +40924,7 @@ ], "sm_heat_capacity_p": { "values": [ - 44.323307037354 + 99.647567749023 ], "errors": [ 0 @@ -40632,7 +40935,7 @@ }, "sm_gibbs_energy": { "values": [ - -250402 + -1322122 ], "units": [ "J/mol" @@ -40640,7 +40943,7 @@ }, "sm_enthalpy": { "values": [ - -279204 + -1434601 ], "units": [ "J/mol" @@ -40648,7 +40951,7 @@ }, "sm_entropy_abs": { "values": [ - 57.153438568115 + 106.69200134277 ], "units": [ "J/(mol*K)" @@ -40656,7 +40959,7 @@ }, "sm_volume": { "values": [ - 2.0894999504089 + 4.5939998626709 ], "errors": [ 0 @@ -40664,90 +40967,16 @@ "units": [ "J/bar" ] - } - }, - { - "name": "_rdc_SnS(pr) precipitate", - "symbol": "SnS", - "formula": "Sn|2|S|-2|", - "reaction": "SnS", - "aggregate_state": { - "3": "AS_CRYSTAL" - }, - "class_": { - "0": "SC_COMPONENT" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - -158.29608154297 - ] - }, - "sm_gibbs_energy": { - "values": [ - -99428.217854728 - ] - }, - "sm_enthalpy": { - "values": [ - -24993 - ] - }, - "sm_entropy_abs": { - "values": [ - 332.89251708984 - ] - }, - "sm_volume": { - "values": [ - 0 - ] - } - }, - { - "name": "_rdc_SnO2(am) amorphous", - "symbol": "SnO2(am)", - "formula": "Sn|4|O2", - "reaction": "SnO2(am)", - "aggregate_state": { - "3": "AS_CRYSTAL" - }, - "class_": { - "0": "SC_COMPONENT" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - 0 - ] - }, - "sm_gibbs_energy": { - "values": [ - -521305.70682582 - ] - }, - "sm_enthalpy": { - "values": [ - -556067.75318241 - ] - }, - "sm_entropy_abs": { - "values": [ - 139.75752258301 - ] }, - "sm_volume": { - "values": [ - 0 - ] - } + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Cassiterite", - "symbol": "Cst", - "formula": "SnO2", + "name": "Hematite", + "symbol": "Hem", + "formula": "Fe|3|2O3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -40764,14 +40993,161 @@ }, "limitsTP": { "range": true, - "lowerT": 273.15, - "upperT": 1500.15 + "lowerT": 273.15, + "upperT": 949.99997558594 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 98.282157897949, + 0.077822402119636, + -1485320, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + }, + "m_phase_trans_props": { + "values": [ + 949.99997558594, + 0.7046737074852, + 669.44000244141, + 99999.8984375, + 999999 + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ] + } + }, + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 949.99997558594, + "upperT": 1049.9999755859 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 150.62399291992, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + }, + "m_phase_trans_props": { + "values": [ + 1049.9999755859, + 0, + 0, + 99999.8984375, + 999999 + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ] + } + }, + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 1049.9999755859, + "upperT": 1799.9999755859 }, "m_heat_capacity_ft_coeffs": { "values": [ - 72.157264709473, - 0.011726077646017, - -2050201.875, + 132.67463684082, + 0.0073638400062919, 0, 0, 0, @@ -40810,11 +41186,6 @@ ] } }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, { "method": { "34": "mv_constant" @@ -40823,7 +41194,7 @@ ], "sm_heat_capacity_p": { "values": [ - 52.58980178833 + 104.77590942383 ], "errors": [ 0 @@ -40834,7 +41205,7 @@ }, "sm_gibbs_energy": { "values": [ - -525302 + -739527 ], "units": [ "J/mol" @@ -40842,7 +41213,7 @@ }, "sm_enthalpy": { "values": [ - -586134 + -821421 ], "units": [ "J/mol" @@ -40850,7 +41221,7 @@ }, "sm_entropy_abs": { "values": [ - 52.29999923706 + 87.61296081543 ], "units": [ "J/(mol*K)" @@ -40858,7 +41229,7 @@ }, "sm_volume": { "values": [ - 2.1549999713898 + 3.0274000167847 ], "errors": [ 0 @@ -40866,12 +41237,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Strontianite", - "symbol": "Str", - "formula": "SrCO3", + "name": "Siderite", + "symbol": "Sd", + "formula": "FeCO3", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -40889,13 +41264,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1197.15 + "upperT": 885.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 98.407684326172, - 0.026442879810929, - -2125472, + 48.65991973877, + 0.11213119328022, + 0, 0, 0, 0, @@ -40934,11 +41309,6 @@ ] } }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, { "method": { "34": "mv_constant" @@ -40947,7 +41317,7 @@ ], "sm_heat_capacity_p": { "values": [ - 82.381286621094 + 82.091835021973 ], "errors": [ 0 @@ -40958,7 +41328,7 @@ }, "sm_gibbs_energy": { "values": [ - -1144735 + -681647 ], "units": [ "J/mol" @@ -40966,7 +41336,7 @@ }, "sm_enthalpy": { "values": [ - -1225861 + -751930 ], "units": [ "J/mol" @@ -40974,7 +41344,7 @@ }, "sm_entropy_abs": { "values": [ - 97.068801879883 + 105.01840209961 ], "units": [ "J/(mol*K)" @@ -40982,7 +41352,7 @@ }, "sm_volume": { "values": [ - 3.9009997844696 + 2.9377999305725 ], "errors": [ 0 @@ -40990,51 +41360,16 @@ "units": [ "J/bar" ] - } - }, - { - "name": "_rdc_SrSeO3(cr) ", - "symbol": "SrSeO3(cr)", - "formula": "SrSe|4|O3", - "reaction": "SrSeO3(cr)", - "aggregate_state": { - "3": "AS_CRYSTAL" - }, - "class_": { - "0": "SC_COMPONENT" - }, - "Tst": 298.15, - "Pst": 100000, - "sm_heat_capacity_p": { - "values": [ - -297.09991455078 - ] - }, - "sm_gibbs_energy": { - "values": [ - -962186.66479488 - ] - }, - "sm_enthalpy": { - "values": [ - -1051874 - ] - }, - "sm_entropy_abs": { - "values": [ - 104.80155944824 - ] }, - "sm_volume": { - "values": [ - 0 - ] - } + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Celestite", - "symbol": "Cls", - "formula": "SrSO4", + "name": "Magnetite", + "symbol": "Mag", + "formula": "FeFe|3|2O4", "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" @@ -41052,13 +41387,12 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1500.15 + "upperT": 899.99997558594 }, "m_heat_capacity_ft_coeffs": { "values": [ - 91.211196899414, - 0.055647201836109, - 0, + 91.5458984375, + 0.20166899263859, 0, 0, 0, @@ -41095,11 +41429,80 @@ "a9", "a10" ] + }, + "m_phase_trans_props": { + "values": [ + 899.99997558594, + 999999, + 999999, + 99999.8984375, + 999999 + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ] } }, { "method": { - "43": "standard_entropy_cp_integration" + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 899.99997558594, + "upperT": 1799.9999755859 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 200.83200073242, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] } }, { @@ -41110,7 +41513,7 @@ ], "sm_heat_capacity_p": { "values": [ - 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"name": "_rdc_Baddeleyite ZrO2(cr) ", - "symbol": "Baddeleyite", - "formula": "ZrO2", - "reaction": "Baddeleyite", + "name": "Cassiterite", + "symbol": "Cst", + "formula": "SnO2", + "formula_charge": 0, "aggregate_state": { "3": "AS_CRYSTAL" }, @@ -41753,42 +42632,126 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1500.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 72.157264709473, + 0.011726077646017, + -2050201.875, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], "sm_heat_capacity_p": { "values": [ - 139.39859008789 + 52.58980178833 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - -1071924.2942165 + -525302 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -1121103 + -586134 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - 79.205612182617 + 52.29999923706 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + 2.1549999713898 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "CH4 g", - "symbol": "CH4", - "formula": "C|-4|H4", + "name": "Strontianite", + "symbol": "Str", + "formula": "SrCO3", "formula_charge": 0, "aggregate_state": { - "0": "AS_GAS" + "3": "AS_CRYSTAL" }, "class_": { - "1": "SC_GASFLUID" + "0": "SC_COMPONENT" }, "Tst": 298.15, "Pst": 100000, @@ -41800,13 +42763,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1500.15 + "upperT": 1197.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 23.639600753784, - 0.047864999622107, - -192464, + 98.407684326172, + 0.026442879810929, + -2125472, 0, 0, 0, @@ -41847,18 +42810,13 @@ }, { "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "40": "mv_pvnrt" + "34": "mv_constant" } } ], "sm_heat_capacity_p": { "values": [ - 35.745441436768 + 82.381286621094 ], "errors": [ 0 @@ -41869,7 +42827,7 @@ }, "sm_gibbs_energy": { "values": [ - -50659 + -1144735 ], "units": [ "J/mol" @@ -41877,7 +42835,7 @@ }, "sm_enthalpy": { "values": [ - -74810 + -1225861 ], "units": [ "J/mol" @@ -41885,7 +42843,7 @@ }, "sm_entropy_abs": { "values": [ - 186.26300048828 + 97.068801879883 ], "units": [ "J/(mol*K)" @@ -41893,7 +42851,7 @@ }, "sm_volume": { "values": [ - 2478.9711914062 + 3.9009997844696 ], "errors": [ 0 @@ -41901,18 +42859,22 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "CO2 g", - "symbol": "CO2", - "formula": "CO2", + "name": "Celestite", + "symbol": "Cls", + "formula": "SrSO4", "formula_charge": 0, "aggregate_state": { - "0": "AS_GAS" + "3": "AS_CRYSTAL" }, "class_": { - "1": "SC_GASFLUID" + "0": "SC_COMPONENT" }, "Tst": 298.15, "Pst": 100000, @@ -41924,13 +42886,13 @@ "limitsTP": { "range": true, "lowerT": 273.15, - "upperT": 1273.15 + "upperT": 1500.15 }, "m_heat_capacity_ft_coeffs": { "values": [ - 44.224899291992, - 0.0087860003113747, - -861904, + 91.211196899414, + 0.055647201836109, + 0, 0, 0, 0, @@ -41971,18 +42933,13 @@ }, { "method": { - "43": "standard_entropy_cp_integration" - } - }, - { - "method": { - "40": "mv_pvnrt" + "34": "mv_constant" } } ], "sm_heat_capacity_p": { "values": [ - 37.14852142334 + 107.80241394043 ], "errors": [ 0 @@ -41993,7 +42950,7 @@ }, "sm_gibbs_energy": { "values": [ - -394393 + -1346150 ], "units": [ "J/mol" @@ -42001,7 +42958,7 @@ }, "sm_enthalpy": { "values": [ - -393509 + -1459717 ], "units": [ "J/mol" @@ -42009,7 +42966,7 @@ }, "sm_entropy_abs": { "values": [ - 213.74000549316 + 117.15200042725 ], "units": [ "J/(mol*K)" @@ -42017,7 +42974,7 @@ }, "sm_volume": { "values": [ - 2478.9711914062 + 4.625 ], "errors": [ 0 @@ -42025,12 +42982,56 @@ "units": [ "J/bar" ] + }, + "datasources": [ + "Slop98_dat:1998:dat:", + "AUG20_GEMS:2001:dat: " + ] + }, + { + "name": "_rdc_H2Se(g) ", + "symbol": "H2Se(g)", + "formula": "H2Se|-2|", + "formula_charge": 0, + "reaction": "H2Se(g)", + "aggregate_state": { + "0": "AS_GAS" + }, + "class_": { + "1": "SC_GASFLUID" + }, + "Tst": 298.15, + "Pst": 100000, + "sm_heat_capacity_p": { + "values": [ + 0 + ] + }, + "sm_gibbs_energy": { + "values": [ + 15221.153765973 + ] + }, + "sm_enthalpy": { + "values": [ + -14700 + ] + }, + "sm_entropy_abs": { + "values": [ + 72.392883300781 + ] + }, + "sm_volume": { + "values": [ + 0 + ] } }, { - "name": "H2 g", - "symbol": "H2", - "formula": "H|0|2", + "name": "O2 g", + "symbol": "O2", + "formula": "O|0|2", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -42052,9 +43053,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 27.279699325561, - 0.0032639999408275, - 50208, + 29.957399368286, + 0.0041840001940727, + -167360, 0, 0, 0, @@ -42093,11 +43094,6 @@ ] } }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, { "method": { "40": "mv_pvnrt" @@ -42106,7 +43102,7 @@ ], "sm_heat_capacity_p": { "values": [ - 28.817672729492 + 29.322154998779 ], "errors": [ 0 @@ -42139,7 +43135,7 @@ }, "sm_entropy_abs": { "values": [ - 130.68299865723 + 205.1369934082 ], "errors": [ 0 @@ -42158,12 +43154,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "H2S g", - "symbol": "H2S", - "formula": "H2S|-2|", + "name": "N2 g", + "symbol": "N2", + "formula": "N|0|2", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -42185,9 +43185,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 32.676998138428, - 0.012384600006044, - -192464, + 28.576700210571, + 0.0037660000380129, + -50208, 0, 0, 0, @@ -42226,11 +43226,6 @@ ] } }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, { "method": { "40": "mv_pvnrt" @@ -42239,7 +43234,7 @@ ], "sm_heat_capacity_p": { "values": [ - 34.204357147217 + 29.134721755981 ], "errors": [ 0 @@ -42250,7 +43245,10 @@ }, "sm_gibbs_energy": { "values": [ - -33752 + 0 + ], + "errors": [ + 0 ], "units": [ "J/mol" @@ -42258,7 +43256,10 @@ }, "sm_enthalpy": { "values": [ - -20631.3 + 0 + ], + "errors": [ + 0 ], "units": [ "J/mol" @@ -42266,7 +43267,10 @@ }, "sm_entropy_abs": { "values": [ - 205.78999328613 + 191.61000061035 + ], + "errors": [ + 0 ], "units": [ "J/(mol*K)" @@ -42282,13 +43286,17 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "_rdc_H2Se(g) ", - "symbol": "H2Se(g)", - "formula": "H2Se|-2|", - "reaction": "H2Se(g)", + "name": "CH4 g", + "symbol": "CH4", + "formula": "C|-4|H4", + "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" }, @@ -42297,36 +43305,120 @@ }, "Tst": 298.15, "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1500.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 23.639600753784, + 0.047864999622107, + -192464, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "40": "mv_pvnrt" + } + } + ], "sm_heat_capacity_p": { "values": [ + 35.745441436768 + ], + "errors": [ 0 + ], + "units": [ + "J/(mol*K)" ] }, "sm_gibbs_energy": { "values": [ - 15221.153765973 + -50659 + ], + "units": [ + "J/mol" ] }, "sm_enthalpy": { "values": [ - -14700 + -74810 + ], + "units": [ + "J/mol" ] }, "sm_entropy_abs": { "values": [ - 72.392883300781 + 186.26300048828 + ], + "units": [ + "J/(mol*K)" ] }, "sm_volume": { "values": [ + 2478.9711914062 + ], + "errors": [ 0 + ], + "units": [ + "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "N2 g", - "symbol": "N2", - "formula": "N|0|2", + "name": "CO2 g", + "symbol": "CO2", + "formula": "CO2", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -42348,9 +43440,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 28.576700210571, - 0.0037660000380129, - -50208, + 44.224899291992, + 0.0087860003113747, + -861904, 0, 0, 0, @@ -42389,11 +43481,6 @@ ] } }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, { "method": { "40": "mv_pvnrt" @@ -42402,7 +43489,7 @@ ], "sm_heat_capacity_p": { "values": [ - 29.134721755981 + 37.14852142334 ], "errors": [ 0 @@ -42413,10 +43500,7 @@ }, "sm_gibbs_energy": { "values": [ - 0 - ], - "errors": [ - 0 + -394393 ], "units": [ "J/mol" @@ -42424,10 +43508,7 @@ }, "sm_enthalpy": { "values": [ - 0 - ], - "errors": [ - 0 + -393509 ], "units": [ "J/mol" @@ -42435,10 +43516,7 @@ }, "sm_entropy_abs": { "values": [ - 191.61000061035 - ], - "errors": [ - 0 + 213.74000549316 ], "units": [ "J/(mol*K)" @@ -42454,12 +43532,16 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "O2 g", - "symbol": "O2", - "formula": "O|0|2", + "name": "H2 g", + "symbol": "H2", + "formula": "H|0|2", "formula_charge": 0, "aggregate_state": { "0": "AS_GAS" @@ -42481,9 +43563,9 @@ }, "m_heat_capacity_ft_coeffs": { "values": [ - 29.957399368286, - 0.0041840001940727, - -167360, + 27.279699325561, + 0.0032639999408275, + 50208, 0, 0, 0, @@ -42522,11 +43604,6 @@ ] } }, - { - "method": { - "43": "standard_entropy_cp_integration" - } - }, { "method": { "40": "mv_pvnrt" @@ -42535,7 +43612,7 @@ ], "sm_heat_capacity_p": { "values": [ - 29.322154998779 + 28.817672729492 ], "errors": [ 0 @@ -42568,7 +43645,7 @@ }, "sm_entropy_abs": { "values": [ - 205.1369934082 + 130.68299865723 ], "errors": [ 0 @@ -42587,26 +43664,152 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] }, { - "name": "Ni(CN)5-3 ", + "name": "H2S g", + "symbol": "H2S", + "formula": "H2S|-2|", + "formula_charge": 0, + "aggregate_state": { + "0": "AS_GAS" + }, + "class_": { + "1": "SC_GASFLUID" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1273.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 32.676998138428, + 0.012384600006044, + -192464, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "40": "mv_pvnrt" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 34.204357147217 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -33752 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -20631.3 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 205.78999328613 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 2478.9711914062 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "Slop98_dat:1998:dat: ", + "AUG20_GEMS:2001:dat: " + ] + } + ], + "reactions": [ + { "symbol": "Ni(CN)5-3", + "equation": "5CN- + Ni+2 = Ni(CN)5-3", "reactants": [ { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CN-", + "coefficient": -5 }, { "symbol": "Ni(CN)5-3", - "coefficient": 1, - "id": "substances/Ni(CN)5-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "CN-", - "coefficient": -5, - "id": "substances/CN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 } ], "limitsTP": { @@ -42704,26 +43907,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(CN)4-2 ", "symbol": "Ni(CN)4-2", + "equation": "4CN- + Ni+2 = Ni(CN)4-2", "reactants": [ { "symbol": "CN-", - "coefficient": -4, - "id": "substances/CN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 }, { "symbol": "Ni(CN)4-2", - "coefficient": 1, - "id": "substances/Ni(CN)4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -42821,31 +44024,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(UO2)3(OH)5+", "symbol": "(UO2)3(OH)5+", + "equation": "5H+ + (UO2)3(OH)5+ = 3UO2+2 + 5H2O@", "reactants": [ { - "symbol": "H+", - "coefficient": -5, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 3 }, { - "symbol": "UO2+2", - "coefficient": 3, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -5 }, { "symbol": "H2O@", - "coefficient": 5, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": 5 }, { "symbol": "(UO2)3(OH)5+", - "coefficient": -1, - "id": "substances/(UO2)3(OH)5+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -42943,26 +44145,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(CO3)3-4", "symbol": "NpO2(CO3)3-4", + "equation": "NpO2+2 + 3CO3-2 = NpO2(CO3)3-4", "reactants": [ { "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(CO3)3-4", + "coefficient": 1 }, { - "symbol": "NpO2(CO3)3-4", - "coefficient": 1, - "id": "substances/NpO2(CO3)3-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 } ], "limitsTP": { @@ -43060,26 +44262,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "RaSO4(cr) crystalline", "symbol": "RaSO4", + "equation": "Ra+2 + SO4-2 = RaSO4", "reactants": [ { - "symbol": "RaSO4", - "coefficient": 1, - "id": "substances/RaSO4;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "Ra+2", + "coefficient": -1 }, { - "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "RaSO4", + "coefficient": 1 }, { - "symbol": "Ra+2", - "coefficient": -1, - "id": "substances/Ra+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -43174,26 +44376,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(CO3)3-4 ", "symbol": "UO2(CO3)3-4", + "equation": "UO2+2 + 3CO3-2 = UO2(CO3)3-4", "reactants": [ { "symbol": "UO2(CO3)3-4", - "coefficient": 1, - "id": "substances/UO2(CO3)3-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -43291,26 +44493,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2(CO3)3-4", "symbol": "PuO2(CO3)3-4", + "equation": "PuO2+2 + 3CO3-2 = PuO2(CO3)3-4", "reactants": [ { "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2(CO3)3-4", + "coefficient": 1 }, { - "symbol": "PuO2(CO3)3-4", - "coefficient": 1, - "id": "substances/PuO2(CO3)3-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 } ], "limitsTP": { @@ -43408,31 +44610,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(UO2)2(OH)2+2", "symbol": "(UO2)2(OH)2+2", + "equation": "2H+ + (UO2)2(OH)2+2 = 2UO2+2 + 2H2O@", "reactants": [ - { - "symbol": "UO2+2", - "coefficient": 2, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "(UO2)2(OH)2+2", - "coefficient": -1, - "id": "substances/(UO2)2(OH)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "H2O@", - "coefficient": 2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": 2 + }, + { + "symbol": "UO2+2", + "coefficient": 2 }, { "symbol": "H+", - "coefficient": -2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 } ], "limitsTP": { @@ -43530,21 +44731,22 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "H2Se(g) ", "symbol": "H2Se(g)", + "equation": "H2Se@ = H2Se(g)", "reactants": [ { - "symbol": "H2Se(g)", - "coefficient": 1, - "id": "substances/H2Se(g);1:SC_GASFLUID;15:PSI_NAGRA" + "symbol": "H2Se@", + "coefficient": -1 }, { - "symbol": "H2Se@", - "coefficient": -1, - "id": "substances/H2Se@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2Se(g)", + "coefficient": 1 } ], "limitsTP": { @@ -43642,26 +44844,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(SCN)3 aq. ", "symbol": "Ni(SCN)3-", + "equation": "Ni+2 + 3SCN- = Ni(SCN)3-", "reactants": [ { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "SCN-", - "coefficient": -3, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni(SCN)3-", + "coefficient": 1 }, { - "symbol": "Ni(SCN)3-", - "coefficient": 1, - "id": "substances/Ni(SCN)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -3 } ], "limitsTP": { @@ -43759,26 +44961,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "USCN+3 ", "symbol": "USCN+3", + "equation": "U+4 + SCN- = USCN+3", "reactants": [ { "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "SCN-", - "coefficient": -1, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "USCN+3", + "coefficient": 1 }, { - "symbol": "USCN+3", - "coefficient": 1, - "id": "substances/USCN+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -1 } ], "limitsTP": { @@ -43876,26 +45078,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2(CO3)2-2", "symbol": "PuO2(CO3)2-2", + "equation": "PuO2+2 + 2CO3-2 = PuO2(CO3)2-2", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2+2", + "coefficient": -1 }, { "symbol": "PuO2(CO3)2-2", - "coefficient": 1, - "id": "substances/PuO2(CO3)2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 } ], "limitsTP": { @@ -43993,26 +45195,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(SeCN)2 ", "symbol": "Ni(SeCN)2@", + "equation": "Ni+2 + 2SeCN- = Ni(SeCN)2@", "reactants": [ { - "symbol": "SeCN-", - "coefficient": -2, - "id": "substances/SeCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { "symbol": "Ni(SeCN)2@", - "coefficient": 1, - "id": "substances/Ni(SeCN)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SeCN-", + "coefficient": -2 } ], "limitsTP": { @@ -44110,26 +45312,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(SCN)2 aq. ", "symbol": "Ni(SCN)2@", + "equation": "Ni+2 + 2SCN- = Ni(SCN)2@", "reactants": [ { - "symbol": "Ni(SCN)2@", - "coefficient": 1, - "id": "substances/Ni(SCN)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { - "symbol": "SCN-", - "coefficient": -2, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni(SCN)2@", + "coefficient": 1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -2 } ], "limitsTP": { @@ -44227,26 +45429,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "SeO4-2 ", "symbol": "SeO4-2", + "equation": "HSeO4- = H+ + SeO4-2", "reactants": [ { - "symbol": "HSeO4-", - "coefficient": -1, - "id": "substances/HSeO4-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "SeO4-2", - "coefficient": 1, - "id": "substances/SeO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSeO4-", + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SeO4-2", + "coefficient": 1 } ], "limitsTP": { @@ -44344,26 +45546,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2(CO3)3-5", "symbol": "PuO2(CO3)3-5", + "equation": "PuO2+ + 3CO3-2 = PuO2(CO3)3-5", "reactants": [ - { - "symbol": "PuO2+", - "coefficient": -1, - "id": "substances/PuO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "PuO2(CO3)3-5", - "coefficient": 1, - "id": "substances/PuO2(CO3)3-5;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 + }, + { + "symbol": "PuO2+", + "coefficient": -1 } ], "limitsTP": { @@ -44461,26 +45663,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrF4 aq. ", "symbol": "ZrF4@", + "equation": "Zr+4 + 4F- = ZrF4@", "reactants": [ { - "symbol": "F-", - "coefficient": -4, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { "symbol": "ZrF4@", - "coefficient": 1, - "id": "substances/ZrF4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -4 } ], "limitsTP": { @@ -44578,31 +45780,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "MgSeO3w6(cr) ", "symbol": "MgSeO3w6(cr)", + "equation": "Mg+2 + SeO3-2 + 6H2O@ = MgSeO3w6(cr)", "reactants": [ { - "symbol": "SeO3-2", - "coefficient": -1, - "id": "substances/SeO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -6 }, { "symbol": "Mg+2", - "coefficient": -1, - "id": "substances/Mg+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -6, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "SeO3-2", + "coefficient": -1 }, { "symbol": "MgSeO3w6(cr)", - "coefficient": 1, - "id": "substances/MgSeO3w6(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -44700,26 +45901,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "U(SCN)2+2 ", "symbol": "U(SCN)2+2", + "equation": "U+4 + 2SCN- = U(SCN)2+2", "reactants": [ { - "symbol": "SCN-", - "coefficient": -2, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "U+4", + "coefficient": -1 }, { "symbol": "U(SCN)2+2", - "coefficient": 1, - "id": "substances/U(SCN)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -2 } ], "limitsTP": { @@ -44817,26 +46018,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(CO3)3-5", "symbol": "NpO2(CO3)3-5", + "equation": "NpO2+ + 3CO3-2 = NpO2(CO3)3-5", "reactants": [ { - "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(CO3)3-5", + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "NpO2(CO3)3-5", - "coefficient": 1, - "id": "substances/NpO2(CO3)3-5;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+", + "coefficient": -1 } ], "limitsTP": { @@ -44934,26 +46135,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(SCN)3+ ", "symbol": "Np(SCN)3+", + "equation": "Np+4 + 3SCN- = Np(SCN)3+", "reactants": [ { - "symbol": "SCN-", - "coefficient": -3, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(SCN)3+", + "coefficient": 1 }, { - "symbol": "Np(SCN)3+", - "coefficient": 1, - "id": "substances/Np(SCN)3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -3 }, { "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -45051,26 +46252,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiSeCN+ ", "symbol": "NiSeCN+", + "equation": "Ni+2 + SeCN- = NiSeCN+", "reactants": [ { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiSeCN+", + "coefficient": 1 }, { "symbol": "SeCN-", - "coefficient": -1, - "id": "substances/SeCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NiSeCN+", - "coefficient": 1, - "id": "substances/NiSeCN+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 } ], "limitsTP": { @@ -45168,26 +46369,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiSCN+ ", "symbol": "NiSCN+", + "equation": "Ni+2 + SCN- = NiSCN+", "reactants": [ { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "SCN-", - "coefficient": -1, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiSCN+", + "coefficient": 1 }, { - "symbol": "NiSCN+", - "coefficient": 1, - "id": "substances/NiSCN+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -1 } ], "limitsTP": { @@ -45285,26 +46486,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "RaCO3(cr) crystalline", "symbol": "RaCO3", + "equation": "Ra+2 + CO3-2 = RaCO3", "reactants": [ { "symbol": "Ra+2", - "coefficient": -1, - "id": "substances/Ra+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "RaCO3", + "coefficient": 1 }, { - "symbol": "RaCO3", - "coefficient": 1, - "id": "substances/RaCO3;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -45399,31 +46600,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiCO3w5.5(s) ", "symbol": "NiCO3w5.5(s)", + "equation": "Ni+2 + CO3-2 + 5.5H2O@ = NiCO3w5.5(s)", "reactants": [ { - "symbol": "H2O@", - "coefficient": -5.5, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { - "symbol": "NiCO3w5.5(s)", - "coefficient": 1, - "id": "substances/NiCO3w5.5(s);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiCO3w5.5(s)", + "coefficient": 1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -5.5 } ], "limitsTP": { @@ -45521,26 +46721,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrF2+2 ", "symbol": "ZrF2+2", + "equation": "Zr+4 + 2F- = ZrF2+2", "reactants": [ { - "symbol": "ZrF2+2", - "coefficient": 1, - "id": "substances/ZrF2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ZrF2+2", + "coefficient": 1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -2 } ], "limitsTP": { @@ -45638,26 +46838,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(SCN)2+2 ", "symbol": "Np(SCN)2+2", + "equation": "Np+4 + 2SCN- = Np(SCN)2+2", "reactants": [ { "symbol": "SCN-", - "coefficient": -2, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "Np(SCN)2+2", - "coefficient": 1, - "id": "substances/Np(SCN)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 }, { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(SCN)2+2", + "coefficient": 1 } ], "limitsTP": { @@ -45755,26 +46955,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrF3+ ", "symbol": "ZrF3+", + "equation": "Zr+4 + 3F- = ZrF3+", "reactants": [ { - "symbol": "F-", - "coefficient": -3, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { "symbol": "ZrF3+", - "coefficient": 1, - "id": "substances/ZrF3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -3 } ], "limitsTP": { @@ -45872,26 +47072,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UF4 aq. ", "symbol": "UF4@", + "equation": "U+4 + 4F- = UF4@", "reactants": [ { - "symbol": "F-", - "coefficient": -4, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "U+4", + "coefficient": -1 }, { "symbol": "UF4@", - "coefficient": 1, - "id": "substances/UF4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -4 } ], "limitsTP": { @@ -45989,26 +47189,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpSCN+3 ", "symbol": "NpSCN+3", + "equation": "Np+4 + SCN- = NpSCN+3", "reactants": [ { - "symbol": "SCN-", - "coefficient": -1, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 }, { "symbol": "NpSCN+3", - "coefficient": 1, - "id": "substances/NpSCN+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -1 } ], "limitsTP": { @@ -46106,26 +47306,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "BaSeO4(cr) ", "symbol": "BaSeO4(cr)", + "equation": "SeO4-2 + Ba+2 = BaSeO4(cr)", "reactants": [ { - "symbol": "Ba+2", - "coefficient": -1, - "id": "substances/Ba+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SeO4-2", + "coefficient": -1 }, { "symbol": "BaSeO4(cr)", - "coefficient": 1, - "id": "substances/BaSeO4(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "SeO4-2", - "coefficient": -1, - "id": "substances/SeO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ba+2", + "coefficient": -1 } ], "limitsTP": { @@ -46223,26 +47423,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UF+3 ", "symbol": "UF+3", + "equation": "U+4 + F- = UF+3", "reactants": [ { - "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UF+3", + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "UF+3", - "coefficient": 1, - "id": "substances/UF+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "U+4", + "coefficient": -1 } ], "limitsTP": { @@ -46340,26 +47540,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrF+3 ", "symbol": "ZrF+3", + "equation": "Zr+4 + F- = ZrF+3", "reactants": [ { - "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ZrF+3", + "coefficient": 1 }, { - "symbol": "ZrF+3", - "coefficient": 1, - "id": "substances/ZrF+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -1 }, { "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -46457,31 +47657,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UF4:2.5H2O(cr) crystalline", "symbol": "UF4w2.5", + "equation": "U+4 + 4F- + 2.5H2O@ = UF4w2.5", "reactants": [ - { - "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "H2O@", - "coefficient": -2.5, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2.5 }, { - "symbol": "UF4w2.5", - "coefficient": 1, - "id": "substances/UF4w2.5;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "U+4", + "coefficient": -1 }, { "symbol": "F-", - "coefficient": -4, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 + }, + { + "symbol": "UF4w2.5", + "coefficient": 1 } ], "limitsTP": { @@ -46579,26 +47778,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UF2+2 ", "symbol": "UF2+2", + "equation": "U+4 + 2F- = UF2+2", "reactants": [ { "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UF2+2", + "coefficient": 1 }, { - "symbol": "UF2+2", - "coefficient": 1, - "id": "substances/UF2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -2 } ], "limitsTP": { @@ -46696,26 +47895,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThF2+2 ", "symbol": "ThF2+2", + "equation": "Th+4 + 2F- = ThF2+2", "reactants": [ { - "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { "symbol": "ThF2+2", - "coefficient": 1, - "id": "substances/ThF2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -2 } ], "limitsTP": { @@ -46813,31 +48012,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr3(OH)4+8 ", "symbol": "Zr3(OH)4+8", + "equation": "3Zr+4 + 4H2O@ = 4H+ + Zr3(OH)4+8", "reactants": [ - { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" - }, { "symbol": "Zr3(OH)4+8", - "coefficient": 1, - "id": "substances/Zr3(OH)4+8;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -4 }, { "symbol": "Zr+4", - "coefficient": -3, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 + }, + { + "symbol": "H+", + "coefficient": 4 } ], "limitsTP": { @@ -46935,26 +48133,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThF+3 ", "symbol": "ThF+3", + "equation": "Th+4 + F- = ThF+3", "reactants": [ { - "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { "symbol": "ThF+3", - "coefficient": 1, - "id": "substances/ThF+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -1 } ], "limitsTP": { @@ -47052,31 +48250,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2(coll,hyd) colloid", "symbol": "PuO2(coll,hyd)", + "equation": "Pu+4 + 2H2O@ = 4H+ + PuO2(coll,hyd)", "reactants": [ { "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 4 }, { "symbol": "PuO2(coll,hyd)", - "coefficient": 1, - "id": "substances/PuO2(coll,hyd);2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 + }, + { + "symbol": "Pu+4", + "coefficient": -1 } ], "limitsTP": { @@ -47142,36 +48339,34 @@ "units": [ "J/mol" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ca4Th(OH)8+4 ", "symbol": "Ca4Th(OH)8+4", + "equation": "4Ca+2 + Th+4 + 8H2O@ = 8H+ + Ca4Th(OH)8+4", "reactants": [ { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 8 }, { "symbol": "Ca+2", - "coefficient": -4, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "H+", - "coefficient": 8, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 }, { "symbol": "Ca4Th(OH)8+4", - "coefficient": 1, - "id": "substances/Ca4Th(OH)8+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -8, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -8 + }, + { + "symbol": "Th+4", + "coefficient": -1 } ], "limitsTP": { @@ -47269,36 +48464,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ca3Cm(OH)6+3", "symbol": "Ca3Cm(OH)6+3", + "equation": "3Ca+2 + Cm+3 + 6H2O@ = 6H+ + Ca3Cm(OH)6+3", "reactants": [ { - "symbol": "Ca+2", - "coefficient": -3, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 6 }, { - "symbol": "H2O@", - "coefficient": -6, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": -3 }, { "symbol": "Ca3Cm(OH)6+3", - "coefficient": 1, - "id": "substances/Ca3Cm(OH)6+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -6 }, { "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -47396,36 +48589,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ca3Am(OH)6+3 ", "symbol": "Ca3Am(OH)6+3", + "equation": "Am+3 + 3Ca+2 + 6H2O@ = 6H+ + Ca3Am(OH)6+3", "reactants": [ { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 6 }, { - "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 }, { - "symbol": "Ca+2", - "coefficient": -3, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ca3Am(OH)6+3", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -6, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -6 }, { - "symbol": "Ca3Am(OH)6+3", - "coefficient": 1, - "id": "substances/Ca3Am(OH)6+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": -3 } ], "limitsTP": { @@ -47523,36 +48714,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ca4Pu(OH)8+4 ", "symbol": "Ca4Pu(OH)8+4", + "equation": "4Ca+2 + Pu+4 + 8H2O@ = 8H+ + Ca4Pu(OH)8+4", "reactants": [ { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -8 }, { - "symbol": "H2O@", - "coefficient": -8, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Pu+4", + "coefficient": -1 }, { - "symbol": "Ca4Pu(OH)8+4", - "coefficient": 1, - "id": "substances/Ca4Pu(OH)8+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 8 }, { "symbol": "Ca+2", - "coefficient": -4, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 }, { - "symbol": "H+", - "coefficient": 8, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ca4Pu(OH)8+4", + "coefficient": 1 } ], "limitsTP": { @@ -47650,36 +48839,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Becquerelite ", "symbol": "becquerelite", + "equation": "Ca+2 + 6UO2+2 + 18H2O@ = 14H+ + becquerelite", "reactants": [ { "symbol": "UO2+2", - "coefficient": -6, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -6 }, { - "symbol": "H2O@", - "coefficient": -18, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 14 }, { "symbol": "becquerelite", - "coefficient": 1, - "id": "substances/becquerelite;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "Ca+2", - "coefficient": -1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": 14, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -18 } ], "limitsTP": { @@ -47777,36 +48964,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ca2Cm(OH)4+3", "symbol": "Ca2Cm(OH)4+3", + "equation": "2Ca+2 + Cm+3 + 4H2O@ = 4H+ + Ca2Cm(OH)4+3", "reactants": [ { "symbol": "Ca+2", - "coefficient": -2, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 }, { "symbol": "Ca2Cm(OH)4+3", - "coefficient": 1, - "id": "substances/Ca2Cm(OH)4+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -4 }, { "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "H+", + "coefficient": 4 } ], "limitsTP": { @@ -47904,36 +49089,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ca2Am(OH)4+3 ", "symbol": "Ca2Am(OH)4+3", + "equation": "Am+3 + 2Ca+2 + 4H2O@ = 4H+ + Ca2Am(OH)4+3", "reactants": [ { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 }, { "symbol": "Ca2Am(OH)4+3", - "coefficient": 1, - "id": "substances/Ca2Am(OH)4+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -4 }, { "symbol": "Ca+2", - "coefficient": -2, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 } ], "limitsTP": { @@ -48031,36 +49214,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Compreignacite ", "symbol": "compreignacite", + "equation": "2K+ + 6UO2+2 + 18H2O@ = 14H+ + compreignacite", "reactants": [ { - "symbol": "K+", - "coefficient": -2, - "id": "substances/K+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -6 }, { "symbol": "H+", - "coefficient": 14, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 14 }, { - "symbol": "UO2+2", - "coefficient": -6, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "K+", + "coefficient": -2 }, { - "symbol": "H2O@", - "coefficient": -18, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "compreignacite", + "coefficient": 1 }, { - "symbol": "compreignacite", - "coefficient": 1, - "id": "substances/compreignacite;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -18 } ], "limitsTP": { @@ -48158,31 +49339,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th6(OH)14+10 ", "symbol": "Th6(OH)14+10", + "equation": "6Th+4 + 14H2O@ = 14H+ + Th6(OH)14+10", "reactants": [ { - "symbol": "Th+4", - "coefficient": -6, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th6(OH)14+10", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -14, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -14 }, { - "symbol": "Th6(OH)14+10", - "coefficient": 1, - "id": "substances/Th6(OH)14+10;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -6 }, { "symbol": "H+", - "coefficient": 14, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 14 } ], "limitsTP": { @@ -48280,31 +49460,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Si4O10-4 (+2 H2O = Si4O8(OH)4-4) ", "symbol": "Si4O10-4", + "equation": "4SiO2@ + 2H2O@ = 4H+ + Si4O10-4", "reactants": [ { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Si4O10-4", + "coefficient": 1 }, { - "symbol": "SiO2@", - "coefficient": -4, - "id": "substances/SiO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "SiO2@", + "coefficient": -4 }, { - "symbol": "Si4O10-4", - "coefficient": 1, - "id": "substances/Si4O10-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 } ], "limitsTP": { @@ -48402,26 +49581,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "U(CO3)4-4", "symbol": "U(CO3)4-4", + "equation": "U(CO3)4-4 = U+4 + 4CO3-2", "reactants": [ - { - "symbol": "CO3-2", - "coefficient": 4, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "U+4", - "coefficient": 1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "U(CO3)4-4", - "coefficient": -1, - "id": "substances/U(CO3)4-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "CO3-2", + "coefficient": 4 } ], "limitsTP": { @@ -48519,31 +49698,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(OH)4-2 ", "symbol": "UO2(OH)4-2", + "equation": "UO2+2 + 4H2O@ = 4H+ + UO2(OH)4-2", "reactants": [ { - "symbol": "UO2(OH)4-2", - "coefficient": 1, - "id": "substances/UO2(OH)4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2(OH)4-2", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -4 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 } ], "limitsTP": { @@ -48641,31 +49819,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(UO2)3(OH)7- ", "symbol": "(UO2)3(OH)7-", + "equation": "3UO2+2 + 7H2O@ = 7H+ + (UO2)3(OH)7-", "reactants": [ { "symbol": "UO2+2", - "coefficient": -3, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "H2O@", - "coefficient": -7, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 7 }, { "symbol": "(UO2)3(OH)7-", - "coefficient": 1, - "id": "substances/(UO2)3(OH)7-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 7, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -7 } ], "limitsTP": { @@ -48763,31 +49940,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(OH)4-2", "symbol": "NpO2(OH)4-2", + "equation": "NpO2+2 + 4H2O@ = 4H+ + NpO2(OH)4-2", "reactants": [ { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(OH)4-2", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -4 }, { - "symbol": "NpO2(OH)4-2", - "coefficient": 1, - "id": "substances/NpO2(OH)4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 4 } ], "limitsTP": { @@ -48882,31 +50058,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr(OH)6-2 ", "symbol": "Zr(OH)6-2", + "equation": "Zr+4 + 6H2O@ = 6H+ + Zr(OH)6-2", "reactants": [ { "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 6 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr(OH)6-2", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -6, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -6 }, { - "symbol": "Zr(OH)6-2", - "coefficient": 1, - "id": "substances/Zr(OH)6-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 } ], "limitsTP": { @@ -49004,36 +50179,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni3(AsO3)2wx(s) ", "symbol": "Ni3(AsO3)2wx(s)", + "equation": "2HAsO2@ + 3Ni+2 + 2H2O@ = 6H+ + Ni3(AsO3)2wx(s)", "reactants": [ + { + "symbol": "HAsO2@", + "coefficient": -2 + }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 }, { "symbol": "Ni3(AsO3)2wx(s)", - "coefficient": 1, - "id": "substances/Ni3(AsO3)2wx(s);2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "HAsO2@", - "coefficient": -2, - "id": "substances/HAsO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -3 }, { "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "Ni+2", - "coefficient": -3, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 6 } ], "limitsTP": { @@ -49131,36 +50304,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThSi3O9-2 ", "symbol": "ThSi3O9-2", + "equation": "3SiO2@ + Th+4 + 3H2O@ = 6H+ + ThSi3O9-2", "reactants": [ { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "ThSi3O9-2", - "coefficient": 1, - "id": "substances/ThSi3O9-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 6 }, { "symbol": "SiO2@", - "coefficient": -3, - "id": "substances/SiO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ThSi3O9-2", + "coefficient": 1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 } ], "limitsTP": { @@ -49258,31 +50429,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th4(OH)12+4 ", "symbol": "Th4(OH)12+4", + "equation": "4Th+4 + 12H2O@ = 12H+ + Th4(OH)12+4", "reactants": [ - { - "symbol": "Th+4", - "coefficient": -4, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "H2O@", - "coefficient": -12, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -12 }, { - "symbol": "Th4(OH)12+4", - "coefficient": 1, - "id": "substances/Th4(OH)12+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -4 }, { "symbol": "H+", - "coefficient": 12, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 12 + }, + { + "symbol": "Th4(OH)12+4", + "coefficient": 1 } ], "limitsTP": { @@ -49380,36 +50550,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CaCm(OH)3+2 ", "symbol": "CaCm(OH)3+2", + "equation": "Ca+2 + Cm+3 + 3H2O@ = 3H+ + CaCm(OH)3+2", "reactants": [ { - "symbol": "Ca+2", - "coefficient": -1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CaCm(OH)3+2", + "coefficient": 1 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": -1 }, { "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "CaCm(OH)3+2", - "coefficient": 1, - "id": "substances/CaCm(OH)3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 } ], "limitsTP": { @@ -49507,36 +50675,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CaAm(OH)3+2 ", "symbol": "CaAm(OH)3+2", + "equation": "Am+3 + Ca+2 + 3H2O@ = 3H+ + CaAm(OH)3+2", "reactants": [ { - "symbol": "Ca+2", - "coefficient": -1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": -1 }, { - "symbol": "CaAm(OH)3+2", - "coefficient": 1, - "id": "substances/CaAm(OH)3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "CaAm(OH)3+2", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 } ], "limitsTP": { @@ -49634,31 +50800,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Cm(OH)3 aq. ", "symbol": "Cm(OH)3@", + "equation": "Cm+3 + 3H2O@ = 3H+ + Cm(OH)3@", "reactants": [ - { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Cm(OH)3@", - "coefficient": 1, - "id": "substances/Cm(OH)3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -3 + }, + { + "symbol": "Cm+3", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 3 } ], "limitsTP": { @@ -49756,31 +50921,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Am(OH)3 aq. ", "symbol": "Am(OH)3@", + "equation": "Am+3 + 3H2O@ = 3H+ + Am(OH)3@", "reactants": [ { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "Am(OH)3@", - "coefficient": 1, - "id": "substances/Am(OH)3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Am(OH)3@", + "coefficient": 1 } ], "limitsTP": { @@ -49878,31 +51042,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(OH)3 aq. ", "symbol": "Pu(OH)3@", + "equation": "Pu+3 + 3H2O@ = 3H+ + Pu(OH)3@", "reactants": [ { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 }, { - "symbol": "Pu(OH)3@", - "coefficient": 1, - "id": "substances/Pu(OH)3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu(OH)3@", + "coefficient": 1 }, { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 } ], "limitsTP": { @@ -49997,31 +51160,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(OH)3 aq. ", "symbol": "Np(OH)3@", + "equation": "Np+3 + 3H2O@ = 3H+ + Np(OH)3@", "reactants": [ { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(OH)3@", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "Np(OH)3@", - "coefficient": 1, - "id": "substances/Np(OH)3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+3", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 3 } ], "limitsTP": { @@ -50116,36 +51278,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CaZr(OH)6 ", "symbol": "CaZr(OH)6@", + "equation": "Ca+2 + Zr+4 + 6H2O@ = 6H+ + CaZr(OH)6@", "reactants": [ { - "symbol": "Ca+2", - "coefficient": -1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 6 }, { - "symbol": "H2O@", - "coefficient": -6, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": -1 }, { "symbol": "CaZr(OH)6@", - "coefficient": 1, - "id": "substances/CaZr(OH)6@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -6 }, { "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -50240,31 +51400,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmO2(OH)2- ", "symbol": "AmO2(OH)2-", + "equation": "AmO2+ + 2H2O@ = 2H+ + AmO2(OH)2-", "reactants": [ { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmO2(OH)2-", + "coefficient": 1 }, { - "symbol": "AmO2+", - "coefficient": -1, - "id": "substances/AmO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "AmO2(OH)2-", - "coefficient": 1, - "id": "substances/AmO2(OH)2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmO2+", + "coefficient": -1 } ], "limitsTP": { @@ -50362,36 +51521,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ca3Zr(OH)6+4 ", "symbol": "Ca3Zr(OH)6+4", + "equation": "3Ca+2 + Zr+4 + 6H2O@ = 6H+ + Ca3Zr(OH)6+4", "reactants": [ + { + "symbol": "Zr+4", + "coefficient": -1 + }, { "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 6 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": -3 }, { "symbol": "Ca3Zr(OH)6+4", - "coefficient": 1, - "id": "substances/Ca3Zr(OH)6+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -6, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" - }, - { - "symbol": "Ca+2", - "coefficient": -3, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -6 } ], "limitsTP": { @@ -50489,36 +51646,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ca2Zr(OH)6+2 ", "symbol": "Ca2Zr(OH)6+2", + "equation": "2Ca+2 + Zr+4 + 6H2O@ = 6H+ + Ca2Zr(OH)6+2", "reactants": [ { "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 6 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": -2 }, { "symbol": "H2O@", - "coefficient": -6, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -6 }, { "symbol": "Ca2Zr(OH)6+2", - "coefficient": 1, - "id": "substances/Ca2Zr(OH)6+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Ca+2", - "coefficient": -2, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 } ], "limitsTP": { @@ -50616,31 +51771,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(OH)3- ", "symbol": "UO2(OH)3-", + "equation": "UO2+2 + 3H2O@ = 3H+ + UO2(OH)3-", "reactants": [ { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { "symbol": "UO2(OH)3-", - "coefficient": 1, - "id": "substances/UO2(OH)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -50738,31 +51892,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(OH)3-", "symbol": "NpO2(OH)3-", + "equation": "NpO2+2 + 3H2O@ = 3H+ + NpO2(OH)3-", "reactants": [ { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(OH)3-", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "NpO2(OH)3-", - "coefficient": 1, - "id": "substances/NpO2(OH)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 3 } ], "limitsTP": { @@ -50857,26 +52010,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "S-2 ", "symbol": "S-2", + "equation": "HS- = H+ + S-2", "reactants": [ { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "S-2", + "coefficient": 1 }, { - "symbol": "HS-", - "coefficient": -1, - "id": "substances/HS-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "S-2", - "coefficient": 1, - "id": "substances/S-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HS-", + "coefficient": -1 } ], "limitsTP": { @@ -50971,31 +52124,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "SnO3-2 ( + 3 H2O = Sn(OH)6-2 )", "symbol": "SnO3-2", + "equation": "SnO2@ + H2O@ = 2H+ + SnO3-2", "reactants": [ + { + "symbol": "H+", + "coefficient": 2 + }, { "symbol": "SnO3-2", - "coefficient": 1, - "id": "substances/SnO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "SnO2@", - "coefficient": -1, - "id": "substances/SnO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -51090,31 +52242,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Eu(OH)3(am) amorphous", "symbol": "Eu(OH)3(am)", + "equation": "Eu+3 + 3H2O@ = 3H+ + Eu(OH)3(am)", "reactants": [ { - "symbol": "Eu+3", - "coefficient": -1, - "id": "substances/Eu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Eu(OH)3(am)", + "coefficient": 1 }, { - "symbol": "Eu(OH)3(am)", - "coefficient": 1, - "id": "substances/Eu(OH)3(am);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Eu+3", + "coefficient": -1 } ], "limitsTP": { @@ -51209,31 +52360,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(OH)4 aq", "symbol": "Th(OH)4@", + "equation": "Th+4 + 4H2O@ = 4H+ + Th(OH)4@", "reactants": [ { - "symbol": "Th(OH)4@", - "coefficient": 1, - "id": "substances/Th(OH)4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th(OH)4@", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -4 } ], "limitsTP": { @@ -51331,31 +52481,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Cm(OH)3(am,coll)", "symbol": "Cm(OH)3(am,coll)", + "equation": "Cm+3 + 3H2O@ = 3H+ + Cm(OH)3(am,coll)", "reactants": [ { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { - "symbol": "Cm(OH)3(am,coll)", - "coefficient": 1, - "id": "substances/Cm(OH)3(am,coll);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm(OH)3(am,coll)", + "coefficient": 1 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 } ], "limitsTP": { @@ -51453,31 +52602,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(NpO2)3(OH)5+", "symbol": "(NpO2)3(OH)5+", + "equation": "3NpO2+2 + 5H2O@ = 5H+ + (NpO2)3(OH)5+", "reactants": [ { - "symbol": "(NpO2)3(OH)5+", - "coefficient": 1, - "id": "substances/(NpO2)3(OH)5+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 5 }, { - "symbol": "H2O@", - "coefficient": -5, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "(NpO2)3(OH)5+", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 5, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -5 }, { "symbol": "NpO2+2", - "coefficient": -3, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 } ], "limitsTP": { @@ -51575,31 +52723,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Am(OH)3(am) ", "symbol": "Am(OH)3(am)", + "equation": "Am+3 + 3H2O@ = 3H+ + Am(OH)3(am)", "reactants": [ - { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" - }, { "symbol": "Am(OH)3(am)", - "coefficient": 1, - "id": "substances/Am(OH)3(am);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "H+", + "coefficient": 3 } ], "limitsTP": { @@ -51697,31 +52844,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(OH)3(cr) crystalline", "symbol": "Pu(OH)3(cr)", + "equation": "Pu+3 + 3H2O@ = 3H+ + Pu(OH)3(cr)", "reactants": [ { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { "symbol": "Pu(OH)3(cr)", - "coefficient": 1, - "id": "substances/Pu(OH)3(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -51819,31 +52965,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Am(OH)3(cr) ", "symbol": "Am(OH)3(cr)", + "equation": "Am+3 + 3H2O@ = 3H+ + Am(OH)3(cr)", "reactants": [ { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { "symbol": "Am(OH)3(cr)", - "coefficient": 1, - "id": "substances/Am(OH)3(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -51941,31 +53086,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PdO2H- ( + H2O = Pd(OH)3- )", "symbol": "PdO2H-", + "equation": "Pd+2 + 2H2O@ = 3H+ + PdO2H-", "reactants": [ { - "symbol": "Pd+2", - "coefficient": -1, - "id": "substances/Pd+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { "symbol": "PdO2H-", - "coefficient": 1, - "id": "substances/PdO2H-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pd+2", + "coefficient": -1 } ], "limitsTP": { @@ -52060,31 +53204,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pyrochroite", "symbol": "pyrochroite", + "equation": "Mn+2 + 2H2O@ = 2H+ + pyrochroite", "reactants": [ { "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 }, { "symbol": "pyrochroite", - "coefficient": 1, - "id": "substances/pyrochroite;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Mn+2", - "coefficient": -1, - "id": "substances/Mn+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Mn+2", + "coefficient": -1 } ], "limitsTP": { @@ -52179,31 +53322,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Cm(OH)2+ ", "symbol": "Cm(OH)2+", + "equation": "Cm+3 + 2H2O@ = 2H+ + Cm(OH)2+", "reactants": [ { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 }, { "symbol": "Cm(OH)2+", - "coefficient": 1, - "id": "substances/Cm(OH)2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 } ], "limitsTP": { @@ -52301,31 +53443,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Am(OH)2+ ", "symbol": "Am(OH)2+", + "equation": "Am+3 + 2H2O@ = 2H+ + Am(OH)2+", "reactants": [ { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { - "symbol": "Am(OH)2+", - "coefficient": 1, - "id": "substances/Am(OH)2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Am(OH)2+", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 } ], "limitsTP": { @@ -52423,26 +53564,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Se-2 ", "symbol": "Se-2", + "equation": "HSe- = H+ + Se-2", "reactants": [ { "symbol": "HSe-", - "coefficient": -1, - "id": "substances/HSe-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Se-2", + "coefficient": 1 }, { - "symbol": "Se-2", - "coefficient": 1, - "id": "substances/Se-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 } ], "limitsTP": { @@ -52540,31 +53681,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(OH)2+ ", "symbol": "Pu(OH)2+", + "equation": "Pu+3 + 2H2O@ = 2H+ + Pu(OH)2+", "reactants": [ { "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "Pu(OH)2+", - "coefficient": 1, - "id": "substances/Pu(OH)2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Pu(OH)2+", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 } ], "limitsTP": { @@ -52659,31 +53799,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThO2(coll,hyd) ", "symbol": "ThO2(coll,hyd)", + "equation": "Th+4 + 2H2O@ = 4H+ + ThO2(coll,hyd)", "reactants": [ { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "ThO2(coll,hyd)", + "coefficient": 1 }, { - "symbol": "ThO2(coll,hyd)", - "coefficient": 1, - "id": "substances/ThO2(coll,hyd);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 } ], "limitsTP": { @@ -52781,31 +53920,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(OH)2+ ", "symbol": "Np(OH)2+", + "equation": "Np+3 + 2H2O@ = 2H+ + Np(OH)2+", "reactants": [ { "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "Np(OH)2+", - "coefficient": 1, - "id": "substances/Np(OH)2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 } ], "limitsTP": { @@ -52900,26 +54038,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2PO4-", "symbol": "UO2(PO4)-", + "equation": "UO2(PO4)- = UO2+2 + PO4-3", "reactants": [ { - "symbol": "UO2(PO4)-", - "coefficient": -1, - "id": "substances/UO2(PO4)-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": 1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2(PO4)-", + "coefficient": -1 }, { "symbol": "PO4-3", - "coefficient": 1, - "id": "substances/PO4-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -53017,31 +54155,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2(OH)2 aq", "symbol": "PuO2(OH)2@", + "equation": "PuO2+2 + 2H2O@ = 2H+ + PuO2(OH)2@", "reactants": [ - { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "PuO2(OH)2@", - "coefficient": 1, - "id": "substances/PuO2(OH)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "H2O@", + "coefficient": -2 } ], "limitsTP": { @@ -53139,31 +54276,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(OH)2@ ", "symbol": "UO2(OH)2@", + "equation": "UO2+2 + 2H2O@ = 2H+ + UO2(OH)2@", "reactants": [ { "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2(OH)2@", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "UO2(OH)2@", - "coefficient": 1, - "id": "substances/UO2(OH)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 } ], "limitsTP": { @@ -53261,31 +54397,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmO2OH aq. ", "symbol": "AmO2OH@", + "equation": "AmO2+ + H2O@ = H+ + AmO2OH@", "reactants": [ { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmO2OH@", + "coefficient": 1 }, { - "symbol": "AmO2+", - "coefficient": -1, - "id": "substances/AmO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { - "symbol": "AmO2OH@", - "coefficient": 1, - "id": "substances/AmO2OH@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmO2+", + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 } ], "limitsTP": { @@ -53383,31 +54518,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "TcO(OH)3-", "symbol": "TcO(OH)3-", + "equation": "TcO(OH)2@ + H2O@ = H+ + TcO(OH)3-", "reactants": [ { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "TcO(OH)3-", + "coefficient": 1 }, { - "symbol": "TcO(OH)2@", - "coefficient": -1, - "id": "substances/TcO(OH)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { - "symbol": "TcO(OH)3-", - "coefficient": 1, - "id": "substances/TcO(OH)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "TcO(OH)2@", + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 } ], "limitsTP": { @@ -53505,31 +54639,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "U(OH)4 aq. ", "symbol": "U(OH)4@", + "equation": "U+4 + 4H2O@ = 4H+ + U(OH)4@", "reactants": [ { - "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "U(OH)4@", + "coefficient": 1 }, { - "symbol": "U(OH)4@", - "coefficient": 1, - "id": "substances/U(OH)4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -4 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "U+4", + "coefficient": -1 } ], "limitsTP": { @@ -53627,31 +54760,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2OH aq", "symbol": "PuO2(OH)@", + "equation": "PuO2+ + H2O@ = H+ + PuO2(OH)@", "reactants": [ { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "PuO2+", + "coefficient": -1 }, { - "symbol": "PuO2(OH)@", - "coefficient": 1, - "id": "substances/PuO2(OH)@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "PuO2+", - "coefficient": -1, - "id": "substances/PuO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2(OH)@", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -53746,41 +54878,38 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Uranophane ", "symbol": "Uranophane", + "equation": "Ca+2 + 2SiO2@ + 2UO2+2 + 9H2O@ = 6H+ + Uranophane", "reactants": [ { - "symbol": "SiO2@", - "coefficient": -2, - "id": "substances/SiO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -9 }, { - "symbol": "H2O@", - "coefficient": -9, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -2 }, { - "symbol": "Uranophane", - "coefficient": 1, - "id": "substances/Uranophane;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 6 }, { - "symbol": "Ca+2", - "coefficient": -1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SiO2@", + "coefficient": -2 }, { - "symbol": "UO2+2", - "coefficient": -2, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Uranophane", + "coefficient": 1 } ], "limitsTP": { @@ -53878,31 +55007,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(OH)4 aq. ", "symbol": "Pu(OH)4@", + "equation": "Pu+4 + 4H2O@ = 4H+ + Pu(OH)4@", "reactants": [ { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -4 }, { "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { "symbol": "Pu(OH)4@", - "coefficient": 1, - "id": "substances/Pu(OH)4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -54000,31 +55128,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThO2(am,hyd,fr) ", "symbol": "ThO2(am,hyd,fr)", + "equation": "Th+4 + 2H2O@ = 4H+ + ThO2(am,hyd,fr)", "reactants": [ { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "ThO2(am,hyd,fr)", - "coefficient": 1, - "id": "substances/ThO2(am,hyd,fr);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "ThO2(am,hyd,fr)", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 } ], "limitsTP": { @@ -54122,36 +55249,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CaSn(OH)6(s) solid", "symbol": "CaSn(OH)6(s)", + "equation": "Ca+2 + SnO2@ + 4H2O@ = 2H+ + CaSn(OH)6(s)", "reactants": [ { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SnO2@", + "coefficient": -1 }, { - "symbol": "SnO2@", - "coefficient": -1, - "id": "substances/SnO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -4 }, { "symbol": "CaSn(OH)6(s)", - "coefficient": 1, - "id": "substances/CaSn(OH)6(s);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "Ca+2", - "coefficient": -1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -54246,31 +55371,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThO2(am,hyd,ag) ", "symbol": "ThO2(am,hyd,ag)", + "equation": "Th+4 + 2H2O@ = 4H+ + ThO2(am,hyd,ag)", "reactants": [ { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { "symbol": "ThO2(am,hyd,ag)", - "coefficient": 1, - "id": "substances/ThO2(am,hyd,ag);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -54368,31 +55492,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(OH)4 aq", "symbol": "Np(OH)4@", + "equation": "Np+4 + 4H2O@ = 4H+ + Np(OH)4@", "reactants": [ - { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { "symbol": "Np(OH)4@", - "coefficient": 1, - "id": "substances/Np(OH)4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "H2O@", + "coefficient": -4 } ], "limitsTP": { @@ -54490,31 +55613,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "SnO3H- ( + 2 H2O = Sn(OH)5- )", "symbol": "SnO3H-", + "equation": "SnO2@ + H2O@ = H+ + SnO3H-", "reactants": [ { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "SnO2@", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "SnO2@", - "coefficient": -1, - "id": "substances/SnO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SnO3H-", + "coefficient": 1 }, { - "symbol": "SnO3H-", - "coefficient": 1, - "id": "substances/SnO3H-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -54609,31 +55731,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(PuO2)2(OH)2+2", "symbol": "(PuO2)2(OH)2+2", + "equation": "2PuO2+2 + 2H2O@ = 2H+ + (PuO2)2(OH)2+2", "reactants": [ - { - "symbol": "PuO2+2", - "coefficient": -2, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "(PuO2)2(OH)2+2", - "coefficient": 1, - "id": "substances/(PuO2)2(OH)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 + }, + { + "symbol": "PuO2+2", + "coefficient": -2 }, { "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 } ], "limitsTP": { @@ -54731,26 +55852,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2HPO4 aq", "symbol": "UO2(HPO4)@", + "equation": "UO2(HPO4)@ = UO2+2 + HPO4-2", "reactants": [ { - "symbol": "HPO4-2", - "coefficient": 1, - "id": "substances/HPO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 1 }, { "symbol": "UO2(HPO4)@", - "coefficient": -1, - "id": "substances/UO2(HPO4)@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": 1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HPO4-2", + "coefficient": 1 } ], "limitsTP": { @@ -54848,31 +55969,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmOH+2 ", "symbol": "CmOH+2", + "equation": "Cm+3 + H2O@ = H+ + CmOH+2", "reactants": [ { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CmOH+2", + "coefficient": 1 }, { - "symbol": "CmOH+2", - "coefficient": 1, - "id": "substances/CmOH+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 } ], "limitsTP": { @@ -54970,31 +56090,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmOH+2 ", "symbol": "AmOH+2", + "equation": "Am+3 + H2O@ = H+ + AmOH+2", "reactants": [ { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "AmOH+2", + "coefficient": 1 }, { - "symbol": "AmOH+2", - "coefficient": 1, - "id": "substances/AmOH+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 } ], "limitsTP": { @@ -55092,36 +56211,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PdCl2(OH)2-2", "symbol": "PdCl2(OH)2-2", + "equation": "Pd+2 + 2Cl- + 2H2O@ = 2H+ + PdCl2(OH)2-2", "reactants": [ { - "symbol": "Pd+2", - "coefficient": -1, - "id": "substances/Pd+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pd+2", + "coefficient": -1 }, { "symbol": "Cl-", - "coefficient": -2, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "PdCl2(OH)2-2", - "coefficient": 1, - "id": "substances/PdCl2(OH)2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -55216,31 +56333,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuOH+2", "symbol": "Pu(OH)+2", + "equation": "Pu+3 + H2O@ = H+ + Pu(OH)+2", "reactants": [ { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 }, { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { "symbol": "Pu(OH)+2", - "coefficient": 1, - "id": "substances/Pu(OH)+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -55338,31 +56454,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpOH+2", "symbol": "Np(OH)+2", + "equation": "Np+3 + H2O@ = H+ + Np(OH)+2", "reactants": [ { - "symbol": "Np(OH)+2", - "coefficient": 1, - "id": "substances/Np(OH)+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+3", + "coefficient": -1 }, { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Np(OH)+2", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -55460,31 +56575,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th2(OH)3+5 ", "symbol": "Th2(OH)3+5", + "equation": "2Th+4 + 3H2O@ = 3H+ + Th2(OH)3+5", "reactants": [ - { - "symbol": "Th+4", - "coefficient": -2, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Th2(OH)3+5", - "coefficient": 1, - "id": "substances/Th2(OH)3+5;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -3 + }, + { + "symbol": "Th+4", + "coefficient": -2 }, { "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 3 } ], "limitsTP": { @@ -55582,31 +56696,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(NpO2)2(OH)2+2", "symbol": "(NpO2)2(OH)2+2", + "equation": "2NpO2+2 + 2H2O@ = 2H+ + (NpO2)2(OH)2+2", "reactants": [ { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -2 }, { - "symbol": "NpO2+2", - "coefficient": -2, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "(NpO2)2(OH)2+2", - "coefficient": 1, - "id": "substances/(NpO2)2(OH)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 } ], "limitsTP": { @@ -55704,36 +56817,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Soddyite ", "symbol": "Soddyite", + "equation": "SiO2@ + 2UO2+2 + 4H2O@ = 4H+ + Soddyite", "reactants": [ { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Soddyite", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -4 }, { - "symbol": "Soddyite", - "coefficient": 1, - "id": "substances/Soddyite;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -2 }, { - "symbol": "SiO2@", - "coefficient": -1, - "id": "substances/SiO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { - "symbol": "UO2+2", - "coefficient": -2, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SiO2@", + "coefficient": -1 } ], "limitsTP": { @@ -55831,41 +56942,38 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Na-Boltwoodite ", "symbol": "Na-Boltwoodite", + "equation": "Na+ + SiO2@ + UO2+2 + 4H2O@ = 3H+ + Na-Boltwoodite", "reactants": [ { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "SiO2@", + "coefficient": -1 }, { "symbol": "Na-Boltwoodite", - "coefficient": 1, - "id": "substances/Na-Boltwoodite;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "SiO2@", - "coefficient": -1, - "id": "substances/SiO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -4 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "Na+", - "coefficient": -1, - "id": "substances/Na+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "H+", + "coefficient": 3 } ], "limitsTP": { @@ -55960,31 +57068,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Sn3(OH)4+2", "symbol": "Sn3(OH)4+2", + "equation": "3Sn+2 + 4H2O@ = 4H+ + Sn3(OH)4+2", "reactants": [ - { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Sn+2", - "coefficient": -3, - "id": "substances/Sn+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { "symbol": "Sn3(OH)4+2", - "coefficient": 1, - "id": "substances/Sn3(OH)4+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "H2O@", + "coefficient": -4 } ], "limitsTP": { @@ -56079,31 +57186,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2(OH)2:H2O(cr) crystalline", "symbol": "PuO2(OH)2w1", + "equation": "PuO2+2 + 3H2O@ = 2H+ + PuO2(OH)2w1", "reactants": [ { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "PuO2(OH)2w1", - "coefficient": 1, - "id": "substances/PuO2(OH)2w1;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -56201,31 +57307,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO3:H2O(cr) crystalline", "symbol": "NpO3w1", + "equation": "NpO2+2 + 2H2O@ = 2H+ + NpO3w1", "reactants": [ { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "NpO3w1", + "coefficient": 1 }, { - "symbol": "NpO3w1", - "coefficient": 1, - "id": "substances/NpO3w1;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 } ], "limitsTP": { @@ -56323,31 +57428,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmO2OH(am) ", "symbol": "AmO2OH(am)", + "equation": "AmO2+ + H2O@ = H+ + AmO2OH(am)", "reactants": [ { - "symbol": "AmO2OH(am)", - "coefficient": 1, - "id": "substances/AmO2OH(am);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "AmO2+", + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "AmO2+", - "coefficient": -1, - "id": "substances/AmO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmO2OH(am)", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -56445,36 +57549,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(CO3)2OH-4", "symbol": "NpO2(CO3)2OH-4", + "equation": "NpO2+ + 2CO3-2 + H2O@ = H+ + NpO2(CO3)2OH-4", "reactants": [ { - "symbol": "NpO2(CO3)2OH-4", - "coefficient": 1, - "id": "substances/NpO2(CO3)2OH-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 }, { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "NpO2(CO3)2OH-4", + "coefficient": 1 }, { "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -56572,31 +57674,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2OH+", "symbol": "NpO2(OH)+", + "equation": "NpO2+2 + H2O@ = H+ + NpO2(OH)+", "reactants": [ { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 }, { - "symbol": "NpO2(OH)+", - "coefficient": 1, - "id": "substances/NpO2(OH)+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(OH)+", + "coefficient": 1 }, { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -56694,31 +57795,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2OH(am) amorphous", "symbol": "PuO2OH(am)", + "equation": "PuO2+ + H2O@ = H+ + PuO2OH(am)", "reactants": [ { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "PuO2+", + "coefficient": -1 }, { - "symbol": "PuO2OH(am)", - "coefficient": 1, - "id": "substances/PuO2OH(am);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2OH(am)", + "coefficient": 1 }, { - "symbol": "PuO2+", - "coefficient": -1, - "id": "substances/PuO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -56816,31 +57916,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Fe(OH)3(am) amorphous", "symbol": "Fe(OH)3(am)", + "equation": "Fe+3 + 3H2O@ = 3H+ + Fe(OH)3(am)", "reactants": [ - { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Fe+3", - "coefficient": -1, - "id": "substances/Fe+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { "symbol": "Fe(OH)3(am)", - "coefficient": 1, - "id": "substances/Fe(OH)3(am);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "H2O@", + "coefficient": -3 } ], "limitsTP": { @@ -56935,31 +58034,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "U(OH)3+ ", "symbol": "U(OH)3+", + "equation": "U+4 + 3H2O@ = 3H+ + U(OH)3+", "reactants": [ - { - "symbol": "U(OH)3+", - "coefficient": 1, - "id": "substances/U(OH)3+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 3 }, { - "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "U(OH)3+", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -3 + }, + { + "symbol": "U+4", + "coefficient": -1 } ], "limitsTP": { @@ -57057,26 +58155,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "HSe- ", "symbol": "HSe-", + "equation": "H2Se@ = H+ + HSe-", "reactants": [ { - "symbol": "HSe-", - "coefficient": 1, - "id": "substances/HSe-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2Se@", + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSe-", + "coefficient": 1 }, { - "symbol": "H2Se@", - "coefficient": -1, - "id": "substances/H2Se@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 } ], "limitsTP": { @@ -57174,26 +58272,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "P2O7-4 ", "symbol": "P2O7-4", + "equation": "2HPO4-2 = H2O@ + P2O7-4", "reactants": [ { - "symbol": "HPO4-2", - "coefficient": -2, - "id": "substances/HPO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": 1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "HPO4-2", + "coefficient": -2 }, { "symbol": "P2O7-4", - "coefficient": 1, - "id": "substances/P2O7-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -57291,31 +58389,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(OH)3+ ", "symbol": "Pu(OH)3+", + "equation": "Pu+4 + 3H2O@ = 3H+ + Pu(OH)3+", "reactants": [ { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu(OH)3+", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { - "symbol": "Pu(OH)3+", - "coefficient": 1, - "id": "substances/Pu(OH)3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+4", + "coefficient": -1 } ], "limitsTP": { @@ -57413,36 +58510,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "SnOHCl aq", "symbol": "Sn(OH)Cl@", + "equation": "Sn+2 + Cl- + H2O@ = H+ + Sn(OH)Cl@", "reactants": [ { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { "symbol": "Sn(OH)Cl@", - "coefficient": 1, - "id": "substances/Sn(OH)Cl@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Sn+2", + "coefficient": -1 }, { - "symbol": "Sn+2", - "coefficient": -1, - "id": "substances/Sn+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 } ], "limitsTP": { @@ -57537,31 +58632,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Fe(OH)3(mic) microcrystalline", "symbol": "Fe(OH)3(mic)", + "equation": "Fe+3 + 3H2O@ = 3H+ + Fe(OH)3(mic)", "reactants": [ { "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "Fe+3", - "coefficient": -1, - "id": "substances/Fe+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 3 }, { "symbol": "Fe(OH)3(mic)", - "coefficient": 1, - "id": "substances/Fe(OH)3(mic);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -3 + }, + { + "symbol": "Fe+3", + "coefficient": -1 } ], "limitsTP": { @@ -57656,36 +58750,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(NpO2)2CO3(OH)3-", "symbol": "(NpO2)2CO3(OH)3-", + "equation": "2NpO2+2 + CO3-2 + 3H2O@ = 3H+ + (NpO2)2CO3(OH)3-", "reactants": [ { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { "symbol": "(NpO2)2CO3(OH)3-", - "coefficient": 1, - "id": "substances/(NpO2)2CO3(OH)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -3 }, { "symbol": "NpO2+2", - "coefficient": -2, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 } ], "limitsTP": { @@ -57783,31 +58875,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(OH)3+", "symbol": "Np(OH)3+", + "equation": "Np+4 + 3H2O@ = 3H+ + Np(OH)3+", "reactants": [ { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(OH)3+", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "Np(OH)3+", - "coefficient": 1, - "id": "substances/Np(OH)3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 3 } ], "limitsTP": { @@ -57905,31 +58996,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr(OH)4 aq. ", "symbol": "Zr(OH)4@", + "equation": "Zr+4 + 4H2O@ = 4H+ + Zr(OH)4@", "reactants": [ { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { "symbol": "Zr(OH)4@", - "coefficient": 1, - "id": "substances/Zr(OH)4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -4 } ], "limitsTP": { @@ -58027,31 +59117,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2H2PO4H3PO4+ = UO2H5(PO4)2+", "symbol": "UO2H5(PO4)2+", + "equation": "H+ + UO2H5(PO4)2+ = UO2+2 + 2H3PO4@", "reactants": [ { "symbol": "H+", - "coefficient": -1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "UO2H5(PO4)2+", - "coefficient": -1, - "id": "substances/UO2H5(PO4)2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 1 }, { "symbol": "H3PO4@", - "coefficient": 2, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 }, { - "symbol": "UO2+2", - "coefficient": 1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2H5(PO4)2+", + "coefficient": -1 } ], "limitsTP": { @@ -58149,41 +59238,38 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Na-Weeksite ", "symbol": "Na-Weeksite", + "equation": "2Na+ + 6SiO2@ + 2UO2+2 + 7H2O@ = 6H+ + Na-Weeksite", "reactants": [ { - "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -2 }, { "symbol": "Na+", - "coefficient": -2, - "id": "substances/Na+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "UO2+2", - "coefficient": -2, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 6 }, { - "symbol": "H2O@", - "coefficient": -7, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "SiO2@", + "coefficient": -6 }, { "symbol": "Na-Weeksite", - "coefficient": 1, - "id": "substances/Na-Weeksite;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "SiO2@", - "coefficient": -6, - "id": "substances/SiO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -7 } ], "limitsTP": { @@ -58281,31 +59367,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(am,hyd) ", "symbol": "UO2(am,hyd)", + "equation": "U+4 + 2H2O@ = 4H+ + UO2(am,hyd)", "reactants": [ { "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { "symbol": "UO2(am,hyd)", - "coefficient": 1, - "id": "substances/UO2(am,hyd);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 } ], "limitsTP": { @@ -58403,31 +59488,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(OH)2+2 ", "symbol": "Pu(OH)2+2", + "equation": "Pu+4 + 2H2O@ = 2H+ + Pu(OH)2+2", "reactants": [ { - "symbol": "Pu(OH)2+2", - "coefficient": 1, - "id": "substances/Pu(OH)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+4", + "coefficient": -1 }, { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Pu(OH)2+2", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 } ], "limitsTP": { @@ -58525,26 +59609,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2Cl2 aq", "symbol": "PuO2Cl2@", + "equation": "PuO2+2 + 2Cl- = PuO2Cl2@", "reactants": [ { - "symbol": "Cl-", - "coefficient": -2, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2+2", + "coefficient": -1 }, { "symbol": "PuO2Cl2@", - "coefficient": 1, - "id": "substances/PuO2Cl2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -2 } ], "limitsTP": { @@ -58642,31 +59726,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2H2PO4+", "symbol": "UO2(H2PO4)+", + "equation": "H+ + UO2(H2PO4)+ = UO2+2 + H3PO4@", "reactants": [ { - "symbol": "H+", - "coefficient": -1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 1 }, { - "symbol": "UO2(H2PO4)+", - "coefficient": -1, - "id": "substances/UO2(H2PO4)+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H3PO4@", + "coefficient": 1 }, { - "symbol": "H3PO4@", - "coefficient": 1, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2(H2PO4)+", + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": 1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -1 } ], "limitsTP": { @@ -58764,31 +59847,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "U(OH)2+2 ", "symbol": "U(OH)2+2", + "equation": "U+4 + 2H2O@ = 2H+ + U(OH)2+2", "reactants": [ { "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "U(OH)2+2", + "coefficient": 1 }, { - "symbol": "U(OH)2+2", - "coefficient": 1, - "id": "substances/U(OH)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -58886,26 +59968,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2H3PO4+2", "symbol": "UO2(H3PO4)+2", + "equation": "UO2(H3PO4)+2 = UO2+2 + H3PO4@", "reactants": [ { - "symbol": "H3PO4@", - "coefficient": 1, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 1 }, { "symbol": "UO2(H3PO4)+2", - "coefficient": -1, - "id": "substances/UO2(H3PO4)+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": 1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H3PO4@", + "coefficient": 1 } ], "limitsTP": { @@ -59003,26 +60085,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpCl2+ ", - "symbol": "NpCl2+", + "symbol": "CmCl2+", + "equation": "Cm+3 + 2Cl- = CmCl2+", "reactants": [ { "symbol": "Cl-", - "coefficient": -2, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "NpCl2+", - "coefficient": 1, - "id": "substances/NpCl2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CmCl2+", + "coefficient": 1 } ], "limitsTP": { @@ -59076,6 +60158,9 @@ "logKr": { "values": [ -0.74 + ], + "errors": [ + 0.05 ] }, "drsm_heat_capacity_p": { @@ -59117,26 +60202,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmCl2+ ", - "symbol": "CmCl2+", + "symbol": "NpCl2+", + "equation": "Np+3 + 2Cl- = NpCl2+", "reactants": [ { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+3", + "coefficient": -1 }, { - "symbol": "Cl-", - "coefficient": -2, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpCl2+", + "coefficient": 1 }, { - "symbol": "CmCl2+", - "coefficient": 1, - "id": "substances/CmCl2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -2 } ], "limitsTP": { @@ -59190,9 +60275,6 @@ "logKr": { "values": [ -0.74 - ], - "errors": [ - 0.05 ] }, "drsm_heat_capacity_p": { @@ -59234,26 +60316,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmCl2+ ", "symbol": "AmCl2+", + "equation": "Am+3 + 2Cl- = AmCl2+", "reactants": [ { - "symbol": "Cl-", - "coefficient": -2, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmCl2+", + "coefficient": 1 }, { - "symbol": "AmCl2+", - "coefficient": 1, - "id": "substances/AmCl2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -2 }, { "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -59351,36 +60433,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(UO2)3O(OH)2HCO3+ = (UO2)3CO3(OH)3+ ", "symbol": "(UO2)3CO3(OH)3+", + "equation": "3H+ + (UO2)3CO3(OH)3+ = 3UO2+2 + CO3-2 + 3H2O@", "reactants": [ { - "symbol": "H2O@", - "coefficient": 3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -3 }, { - "symbol": "UO2+2", - "coefficient": 3, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "(UO2)3CO3(OH)3+", + "coefficient": -1 }, { - "symbol": "(UO2)3CO3(OH)3+", - "coefficient": -1, - "id": "substances/(UO2)3CO3(OH)3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 3 }, { - "symbol": "H+", - "coefficient": -3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 3 }, { "symbol": "CO3-2", - "coefficient": 1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -59478,31 +60558,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(H2PO4)2 aq", "symbol": "UO2(H2PO4)2@", + "equation": "2H+ + UO2(H2PO4)2@ = UO2+2 + 2H3PO4@", "reactants": [ - { - "symbol": "UO2(H2PO4)2@", - "coefficient": -1, - "id": "substances/UO2(H2PO4)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "H3PO4@", - "coefficient": 2, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 }, { - "symbol": "UO2+2", - "coefficient": 1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2(H2PO4)2@", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": -2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 + }, + { + "symbol": "UO2+2", + "coefficient": 1 } ], "limitsTP": { @@ -59600,31 +60679,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuOH+3", "symbol": "Pu(OH)+3", + "equation": "Pu+4 + H2O@ = H+ + Pu(OH)+3", "reactants": [ { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu(OH)+3", + "coefficient": 1 }, { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Pu+4", + "coefficient": -1 }, { - "symbol": "Pu(OH)+3", - "coefficient": 1, - "id": "substances/Pu(OH)+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 } ], "limitsTP": { @@ -59706,26 +60784,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2SCN ", "symbol": "NpO2SCN@", + "equation": "NpO2+ + SCN- = NpO2SCN@", "reactants": [ { - "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2SCN@", + "coefficient": 1 }, { "symbol": "SCN-", - "coefficient": -1, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NpO2SCN@", - "coefficient": 1, - "id": "substances/NpO2SCN@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+", + "coefficient": -1 } ], "limitsTP": { @@ -59823,26 +60901,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiCl+ ", "symbol": "NiCl+", + "equation": "Ni+2 + Cl- = NiCl+", "reactants": [ { - "symbol": "NiCl+", - "coefficient": 1, - "id": "substances/NiCl+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 }, { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiCl+", + "coefficient": 1 }, { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -59940,26 +61018,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2Cl+", "symbol": "PuO2Cl+", + "equation": "PuO2+2 + Cl- = PuO2Cl+", "reactants": [ { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2+2", + "coefficient": -1 }, { "symbol": "PuO2Cl+", - "coefficient": 1, - "id": "substances/PuO2Cl+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 } ], "limitsTP": { @@ -60057,26 +61135,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpCl+2 ", - "symbol": "NpCl+2", + "symbol": "CmCl+2", + "equation": "Cm+3 + Cl- = CmCl+2", "reactants": [ { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 }, { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { - "symbol": "NpCl+2", - "coefficient": 1, - "id": "substances/NpCl+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CmCl+2", + "coefficient": 1 } ], "limitsTP": { @@ -60130,6 +61208,9 @@ "logKr": { "values": [ 0.24 + ], + "errors": [ + 0.03 ] }, "drsm_heat_capacity_p": { @@ -60171,26 +61252,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmCl+2 ", - "symbol": "CmCl+2", + "symbol": "NpCl+2", + "equation": "Np+3 + Cl- = NpCl+2", "reactants": [ { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+3", + "coefficient": -1 }, { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpCl+2", + "coefficient": 1 }, { - "symbol": "CmCl+2", - "coefficient": 1, - "id": "substances/CmCl+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 } ], "limitsTP": { @@ -60244,9 +61325,6 @@ "logKr": { "values": [ 0.24 - ], - "errors": [ - 0.03 ] }, "drsm_heat_capacity_p": { @@ -60288,26 +61366,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmCl+2 ", "symbol": "AmCl+2", + "equation": "Am+3 + Cl- = AmCl+2", "reactants": [ { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmCl+2", + "coefficient": 1 }, { - "symbol": "AmCl+2", - "coefficient": 1, - "id": "substances/AmCl+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 }, { "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -60405,31 +61483,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(H2AsO4)2 aq. ", "symbol": "UO2(H2AsO4)2@", + "equation": "2H3AsO4@ + UO2+2 = 2H+ + UO2(H2AsO4)2@", "reactants": [ - { - "symbol": "H3AsO4@", - "coefficient": -2, - "id": "substances/H3AsO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 }, { - "symbol": "UO2(H2AsO4)2@", - "coefficient": 1, - "id": "substances/UO2(H2AsO4)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H3AsO4@", + "coefficient": -2 }, { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "UO2(H2AsO4)2@", + "coefficient": 1 } ], "limitsTP": { @@ -60527,31 +61604,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrOH+3 ", "symbol": "ZrOH+3", + "equation": "Zr+4 + H2O@ = H+ + ZrOH+3", "reactants": [ { "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { "symbol": "ZrOH+3", - "coefficient": 1, - "id": "substances/ZrOH+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -60649,31 +61725,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(OH)2+2", "symbol": "Np(OH)2+2", + "equation": "Np+4 + 2H2O@ = 2H+ + Np(OH)2+2", "reactants": [ { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(OH)2+2", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "Np(OH)2+2", - "coefficient": 1, - "id": "substances/Np(OH)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 } ], "limitsTP": { @@ -60771,26 +61846,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2Cl+", "symbol": "NpO2Cl+", + "equation": "NpO2+2 + Cl- = NpO2Cl+", "reactants": [ { - "symbol": "NpO2Cl+", - "coefficient": 1, - "id": "substances/NpO2Cl+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 }, { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2Cl+", + "coefficient": 1 }, { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 } ], "limitsTP": { @@ -60888,26 +61963,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2IO3 ", "symbol": "NpO2IO3@", + "equation": "NpO2+ + IO3- = NpO2IO3@", "reactants": [ { - "symbol": "IO3-", - "coefficient": -1, - "id": "substances/IO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+", + "coefficient": -1 }, { "symbol": "NpO2IO3@", - "coefficient": 1, - "id": "substances/NpO2IO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "IO3-", + "coefficient": -1 } ], "limitsTP": { @@ -61005,26 +62080,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiNO3+ ", "symbol": "NiNO3+", + "equation": "Ni+2 + NO3- = NiNO3+", "reactants": [ { - "symbol": "NO3-", - "coefficient": -1, - "id": "substances/NO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { "symbol": "NiNO3+", - "coefficient": 1, - "id": "substances/NiNO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NO3-", + "coefficient": -1 } ], "limitsTP": { @@ -61122,26 +62197,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AlSiO5-3 (+2 H2O = AlSiO3(OH)4-3) ", "symbol": "AlSiO5-3", + "equation": "SiO3-2 + AlO2- = AlSiO5-3", "reactants": [ { - "symbol": "AlO2-", - "coefficient": -1, - "id": "substances/AlO2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SiO3-2", + "coefficient": -1 }, { "symbol": "AlSiO5-3", - "coefficient": 1, - "id": "substances/AlSiO5-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "SiO3-2", - "coefficient": -1, - "id": "substances/SiO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AlO2-", + "coefficient": -1 } ], "limitsTP": { @@ -61236,31 +62311,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpOH+3", "symbol": "Np(OH)+3", + "equation": "Np+4 + H2O@ = H+ + Np(OH)+3", "reactants": [ - { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { "symbol": "Np(OH)+3", - "coefficient": 1, - "id": "substances/Np(OH)+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -61358,31 +62432,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(am,hyd) amorphous, hydrous", "symbol": "NpO2(am,hyd)", + "equation": "Np+4 + 2H2O@ = 4H+ + NpO2(am,hyd)", "reactants": [ { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 }, { - "symbol": "NpO2(am,hyd)", - "coefficient": 1, - "id": "substances/NpO2(am,hyd);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(am,hyd)", + "coefficient": 1 }, { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 } ], "limitsTP": { @@ -61480,26 +62553,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "HIO3@ ", "symbol": "HIO3@", + "equation": "IO3- + H+ = HIO3@", "reactants": [ { - "symbol": "H+", - "coefficient": -1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "IO3-", + "coefficient": -1 }, { "symbol": "HIO3@", - "coefficient": 1, - "id": "substances/HIO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "IO3-", - "coefficient": -1, - "id": "substances/IO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -1 } ], "limitsTP": { @@ -61597,36 +62670,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(UO2)2CO3(OH)3-", "symbol": "(UO2)2CO3(OH)3-", + "equation": "3H+ + (UO2)2CO3(OH)3- = 2UO2+2 + CO3-2 + 3H2O@", "reactants": [ { - "symbol": "CO3-2", - "coefficient": 1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -3 }, { - "symbol": "H2O@", - "coefficient": 3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 2 }, { "symbol": "(UO2)2CO3(OH)3-", - "coefficient": -1, - "id": "substances/(UO2)2CO3(OH)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": 2, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 3 }, { - "symbol": "H+", - "coefficient": -3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": 1 } ], "limitsTP": { @@ -61724,31 +62795,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr(OH)2+2 ", "symbol": "Zr(OH)2+2", + "equation": "Zr+4 + 2H2O@ = 2H+ + Zr(OH)2+2", "reactants": [ { "symbol": "Zr(OH)2+2", - "coefficient": 1, - "id": "substances/Zr(OH)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 } ], "limitsTP": { @@ -61846,26 +62916,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiHCO3+ ", "symbol": "NiHCO3+", + "equation": "Ni+2 + HCO3- = NiHCO3+", "reactants": [ { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "NiHCO3+", - "coefficient": 1, - "id": "substances/NiHCO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "HCO3-", - "coefficient": -1, - "id": "substances/HCO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -61960,26 +63030,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuCl+2", "symbol": "PuCl+2", + "equation": "Pu+3 + Cl- = PuCl+2", "reactants": [ { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuCl+2", + "coefficient": 1 }, { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 }, { - "symbol": "PuCl+2", - "coefficient": 1, - "id": "substances/PuCl+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 } ], "limitsTP": { @@ -62077,26 +63147,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2IO3+ ", "symbol": "NpO2IO3+", + "equation": "NpO2+2 + IO3- = NpO2IO3+", "reactants": [ { - "symbol": "NpO2IO3+", - "coefficient": 1, - "id": "substances/NpO2IO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 }, { - "symbol": "IO3-", - "coefficient": -1, - "id": "substances/IO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2IO3+", + "coefficient": 1 }, { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "IO3-", + "coefficient": -1 } ], "limitsTP": { @@ -62194,26 +63264,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2F aq", "symbol": "NpO2F@", + "equation": "NpO2+ + F- = NpO2F@", "reactants": [ { "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2F@", + "coefficient": 1 }, { - "symbol": "NpO2F@", - "coefficient": 1, - "id": "substances/NpO2F@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -1 } ], "limitsTP": { @@ -62311,26 +63381,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UI+3 ", "symbol": "UI+3", + "equation": "U+4 + I- = UI+3", "reactants": [ { - "symbol": "I-", - "coefficient": -1, - "id": "substances/I-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "U+4", + "coefficient": -1 }, { "symbol": "UI+3", - "coefficient": 1, - "id": "substances/UI+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "I-", + "coefficient": -1 } ], "limitsTP": { @@ -62428,26 +63498,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmSCN+2 ", "symbol": "CmSCN+2", + "equation": "Cm+3 + SCN- = CmSCN+2", "reactants": [ { "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "CmSCN+2", - "coefficient": 1, - "id": "substances/CmSCN+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "SCN-", - "coefficient": -1, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -62545,26 +63615,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuSCN+2 ", "symbol": "PuSCN+2", + "equation": "Pu+3 + SCN- = PuSCN+2", "reactants": [ { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuSCN+2", + "coefficient": 1 }, { "symbol": "SCN-", - "coefficient": -1, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "PuSCN+2", - "coefficient": 1, - "id": "substances/PuSCN+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 } ], "limitsTP": { @@ -62662,26 +63732,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmSCN+2 ", "symbol": "AmSCN+2", + "equation": "Am+3 + SCN- = AmSCN+2", "reactants": [ { - "symbol": "AmSCN+2", - "coefficient": 1, - "id": "substances/AmSCN+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 }, { - "symbol": "SCN-", - "coefficient": -1, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmSCN+2", + "coefficient": 1 }, { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -1 } ], "limitsTP": { @@ -62779,26 +63849,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThNO3+3 ", "symbol": "ThNO3+3", + "equation": "Th+4 + NO3- = ThNO3+3", "reactants": [ { - "symbol": "NO3-", - "coefficient": -1, - "id": "substances/NO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ThNO3+3", + "coefficient": 1 }, { - "symbol": "ThNO3+3", - "coefficient": 1, - "id": "substances/ThNO3+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NO3-", + "coefficient": -1 }, { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -62896,26 +63966,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmNO3+2 ", "symbol": "CmNO3+2", + "equation": "Cm+3 + NO3- = CmNO3+2", "reactants": [ { - "symbol": "NO3-", - "coefficient": -1, - "id": "substances/NO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { "symbol": "CmNO3+2", - "coefficient": 1, - "id": "substances/CmNO3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NO3-", + "coefficient": -1 } ], "limitsTP": { @@ -63013,31 +64083,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2H2AsO4+ ", "symbol": "UO2H2AsO4+", + "equation": "H3AsO4@ + UO2+2 = H+ + UO2H2AsO4+", "reactants": [ { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H3AsO4@", + "coefficient": -1 }, { - "symbol": "UO2H2AsO4+", - "coefficient": 1, - "id": "substances/UO2H2AsO4+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2H2AsO4+", + "coefficient": 1 }, { - "symbol": "H3AsO4@", - "coefficient": -1, - "id": "substances/H3AsO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 } ], "limitsTP": { @@ -63135,26 +64204,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpI+3 ", "symbol": "NpI+3", + "equation": "Np+4 + I- = NpI+3", "reactants": [ { "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "I-", - "coefficient": -1, - "id": "substances/I-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpI+3", + "coefficient": 1 }, { - "symbol": "NpI+3", - "coefficient": 1, - "id": "substances/NpI+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "I-", + "coefficient": -1 } ], "limitsTP": { @@ -63252,26 +64321,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpCl+3", "symbol": "NpCl+3", + "equation": "Np+4 + Cl- = NpCl+3", "reactants": [ { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 }, { "symbol": "NpCl+3", - "coefficient": 1, - "id": "substances/NpCl+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 } ], "limitsTP": { @@ -63369,36 +64438,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "USiO4(s) ", "symbol": "USiO4(s)", + "equation": "SiO2@ + U+4 + 2H2O@ = 4H+ + USiO4(s)", "reactants": [ { - "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { "symbol": "SiO2@", - "coefficient": -1, - "id": "substances/SiO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "USiO4(s)", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "USiO4(s)", - "coefficient": 1, - "id": "substances/USiO4(s);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "U+4", + "coefficient": -1 } ], "limitsTP": { @@ -63496,26 +64563,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrNO3+3 ", "symbol": "ZrNO3+3", + "equation": "Zr+4 + NO3- = ZrNO3+3", "reactants": [ { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ZrNO3+3", + "coefficient": 1 }, { "symbol": "NO3-", - "coefficient": -1, - "id": "substances/NO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "ZrNO3+3", - "coefficient": 1, - "id": "substances/ZrNO3+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 } ], "limitsTP": { @@ -63613,26 +64680,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrCl+3 ", "symbol": "ZrCl+3", + "equation": "Zr+4 + Cl- = ZrCl+3", "reactants": [ { "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ZrCl+3", + "coefficient": 1 }, { - "symbol": "ZrCl+3", - "coefficient": 1, - "id": "substances/ZrCl+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 } ], "limitsTP": { @@ -63730,26 +64797,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThCl+3 ", "symbol": "ThCl+3", + "equation": "Th+4 + Cl- = ThCl+3", "reactants": [ { "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "ThCl+3", - "coefficient": 1, - "id": "substances/ThCl+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ThCl+3", + "coefficient": 1 } ], "limitsTP": { @@ -63847,26 +64914,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuCl+3", "symbol": "PuCl+3", + "equation": "Pu+4 + Cl- = PuCl+3", "reactants": [ { - "symbol": "Cl-", - "coefficient": -1, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+4", + "coefficient": -1 }, { "symbol": "PuCl+3", - "coefficient": 1, - "id": "substances/PuCl+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cl-", + "coefficient": -1 } ], "limitsTP": { @@ -63964,26 +65031,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThH3PO4+4 ", "symbol": "ThH3PO4+4", + "equation": "Th+4 + H3PO4@ = ThH3PO4+4", "reactants": [ { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H3PO4@", - "coefficient": -1, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ThH3PO4+4", + "coefficient": 1 }, { - "symbol": "ThH3PO4+4", - "coefficient": 1, - "id": "substances/ThH3PO4+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H3PO4@", + "coefficient": -1 } ], "limitsTP": { @@ -64081,26 +65148,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpNO3+3", "symbol": "Np(NO3)+3", + "equation": "Np+4 + NO3- = Np(NO3)+3", "reactants": [ { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NO3-", + "coefficient": -1 }, { - "symbol": "Np(NO3)+3", - "coefficient": 1, - "id": "substances/Np(NO3)+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 }, { - "symbol": "NO3-", - "coefficient": -1, - "id": "substances/NO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(NO3)+3", + "coefficient": 1 } ], "limitsTP": { @@ -64198,26 +65265,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuNO3+3", "symbol": "Pu(NO3)+3", + "equation": "Pu+4 + NO3- = Pu(NO3)+3", "reactants": [ { "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "Pu(NO3)+3", - "coefficient": 1, - "id": "substances/Pu(NO3)+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "NO3-", - "coefficient": -1, - "id": "substances/NO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -64315,36 +65382,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpCO3(OH)3- ", "symbol": "NpCO3(OH)3-", + "equation": "Np+4 + CO3-2 + 3H2O@ = 3H+ + NpCO3(OH)3-", "reactants": [ { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpCO3(OH)3-", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 }, { - "symbol": "NpCO3(OH)3-", - "coefficient": 1, - "id": "substances/NpCO3(OH)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 } ], "limitsTP": { @@ -64439,26 +65504,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2IO3+ ", "symbol": "UO2IO3+", + "equation": "UO2+2 + IO3- = UO2IO3+", "reactants": [ { - "symbol": "IO3-", - "coefficient": -1, - "id": "substances/IO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "UO2IO3+", - "coefficient": 1, - "id": "substances/UO2IO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "IO3-", + "coefficient": -1 } ], "limitsTP": { @@ -64556,26 +65621,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CaSeO4 ", "symbol": "CaSeO4@", + "equation": "SeO4-2 + Ca+2 = CaSeO4@", "reactants": [ - { - "symbol": "SeO4-2", - "coefficient": -1, - "id": "substances/SeO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "CaSeO4@", - "coefficient": 1, - "id": "substances/CaSeO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "Ca+2", - "coefficient": -1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "SeO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -64673,26 +65738,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThSCN+3 ", "symbol": "ThSCN+3", + "equation": "Th+4 + SCN- = ThSCN+3", "reactants": [ { - "symbol": "SCN-", - "coefficient": -1, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { "symbol": "ThSCN+3", - "coefficient": 1, - "id": "substances/ThSCN+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -1 } ], "limitsTP": { @@ -64790,26 +65855,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrCl2+2 ", "symbol": "ZrCl2+2", + "equation": "Zr+4 + 2Cl- = ZrCl2+2", "reactants": [ { "symbol": "Cl-", - "coefficient": -2, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "ZrCl2+2", - "coefficient": 1, - "id": "substances/ZrCl2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ZrCl2+2", + "coefficient": 1 } ], "limitsTP": { @@ -64907,26 +65972,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "MgSeO4 ", "symbol": "MgSeO4@", + "equation": "SeO4-2 + Mg+2 = MgSeO4@", "reactants": [ { "symbol": "SeO4-2", - "coefficient": -1, - "id": "substances/SeO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "Mg+2", - "coefficient": -1, - "id": "substances/Mg+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "MgSeO4@", + "coefficient": 1 }, { - "symbol": "MgSeO4@", - "coefficient": 1, - "id": "substances/MgSeO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Mg+2", + "coefficient": -1 } ], "limitsTP": { @@ -65024,26 +66089,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(NO3)2+2 ", "symbol": "Th(NO3)2+2", + "equation": "Th+4 + 2NO3- = Th(NO3)2+2", "reactants": [ { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NO3-", - "coefficient": -2, - "id": "substances/NO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th(NO3)2+2", + "coefficient": 1 }, { - "symbol": "Th(NO3)2+2", - "coefficient": 1, - "id": "substances/Th(NO3)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NO3-", + "coefficient": -2 } ], "limitsTP": { @@ -65141,31 +66206,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2(hyd,ag) hydrous, aged", "symbol": "PuO2(hyd,ag)", + "equation": "Pu+4 + 2H2O@ = 4H+ + PuO2(hyd,ag)", "reactants": [ + { + "symbol": "Pu+4", + "coefficient": -1 + }, { "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 4 }, { "symbol": "PuO2(hyd,ag)", - "coefficient": 1, - "id": "substances/PuO2(hyd,ag);2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" - }, - { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 } ], "limitsTP": { @@ -65263,26 +66327,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuH3PO4+4", "symbol": "Pu(H3PO4)+4", + "equation": "Pu+4 + H3PO4@ = Pu(H3PO4)+4", "reactants": [ { - "symbol": "H3PO4@", - "coefficient": -1, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+4", + "coefficient": -1 }, { "symbol": "Pu(H3PO4)+4", - "coefficient": 1, - "id": "substances/Pu(H3PO4)+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H3PO4@", + "coefficient": -1 } ], "limitsTP": { @@ -65380,26 +66444,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "MnSeO4 ", "symbol": "MnSeO4@", + "equation": "SeO4-2 + Mn+2 = MnSeO4@", "reactants": [ { - "symbol": "Mn+2", - "coefficient": -1, - "id": "substances/Mn+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SeO4-2", + "coefficient": -1 }, { "symbol": "MnSeO4@", - "coefficient": 1, - "id": "substances/MnSeO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "SeO4-2", - "coefficient": -1, - "id": "substances/SeO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Mn+2", + "coefficient": -1 } ], "limitsTP": { @@ -65497,36 +66561,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Chernikovite", "symbol": "chernikovite", + "equation": "UO2+2 + H3PO4@ + 4H2O@ = 2H+ + chernikovite", "reactants": [ { - "symbol": "H3PO4@", - "coefficient": -1, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "chernikovite", - "coefficient": 1, - "id": "substances/chernikovite;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -4 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H3PO4@", + "coefficient": -1 } ], "limitsTP": { @@ -65624,36 +66686,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PdCl3OH-2", "symbol": "PdCl3(OH)-2", + "equation": "Pd+2 + 3Cl- + H2O@ = H+ + PdCl3(OH)-2", "reactants": [ - { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Cl-", - "coefficient": -3, - "id": "substances/Cl-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { "symbol": "PdCl3(OH)-2", - "coefficient": 1, - "id": "substances/PdCl3(OH)-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "Pd+2", - "coefficient": -1, - "id": "substances/Pd+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -65748,31 +66808,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "TcO(OH)+", "symbol": "TcO(OH)+", + "equation": "TcO(OH)2@ + H+ = H2O@ + TcO(OH)+", "reactants": [ { - "symbol": "TcO(OH)2@", - "coefficient": -1, - "id": "substances/TcO(OH)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": 1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "TcO(OH)+", + "coefficient": 1 }, { - "symbol": "TcO(OH)+", - "coefficient": 1, - "id": "substances/TcO(OH)+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": -1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "TcO(OH)2@", + "coefficient": -1 } ], "limitsTP": { @@ -65870,26 +66929,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr(NO3)2+2 ", "symbol": "Zr(NO3)2+2", + "equation": "Zr+4 + 2NO3- = Zr(NO3)2+2", "reactants": [ { - "symbol": "NO3-", - "coefficient": -2, - "id": "substances/NO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { "symbol": "Zr(NO3)2+2", - "coefficient": 1, - "id": "substances/Zr(NO3)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NO3-", + "coefficient": -2 } ], "limitsTP": { @@ -65987,26 +67046,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "H2SeO3 ", "symbol": "H2SeO3@", + "equation": "HSeO3- + H+ = H2SeO3@", "reactants": [ { "symbol": "HSeO3-", - "coefficient": -1, - "id": "substances/HSeO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": -1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2SeO3@", + "coefficient": 1 }, { - "symbol": "H2SeO3@", - "coefficient": 1, - "id": "substances/H2SeO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -1 } ], "limitsTP": { @@ -66104,26 +67163,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiSeO4@ ", "symbol": "NiSeO4@", + "equation": "SeO4-2 + Ni+2 = NiSeO4@", "reactants": [ { "symbol": "SeO4-2", - "coefficient": -1, - "id": "substances/SeO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "NiSeO4@", - "coefficient": 1, - "id": "substances/NiSeO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -66221,26 +67280,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiNH3+2 ", "symbol": "NiNH3+2", + "equation": "Ni+2 + NH3@ = NiNH3+2", "reactants": [ { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NH3@", - "coefficient": -1, - "id": "substances/NH3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiNH3+2", + "coefficient": 1 }, { - "symbol": "NiNH3+2", - "coefficient": 1, - "id": "substances/NiNH3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NH3@", + "coefficient": -1 } ], "limitsTP": { @@ -66335,31 +67394,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(UO2)2OH+3", "symbol": "(UO2)2(OH)+3", + "equation": "H+ + (UO2)2(OH)+3 = 2UO2+2 + H2O@", "reactants": [ { - "symbol": "H+", - "coefficient": -1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "(UO2)2(OH)+3", + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": 2, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": 1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 2 }, { - "symbol": "(UO2)2(OH)+3", - "coefficient": -1, - "id": "substances/(UO2)2(OH)+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -1 } ], "limitsTP": { @@ -66457,26 +67515,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2SeO4 ", "symbol": "UO2SeO4@", + "equation": "SeO4-2 + UO2+2 = UO2SeO4@", "reactants": [ - { - "symbol": "SeO4-2", - "coefficient": -1, - "id": "substances/SeO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "UO2SeO4@", - "coefficient": 1, - "id": "substances/UO2SeO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "SeO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -66574,26 +67632,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiHAsO4 aq ", "symbol": "NiHAsO4@", + "equation": "HAsO4-2 + Ni+2 = NiHAsO4@", "reactants": [ - { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "NiHAsO4@", - "coefficient": 1, - "id": "substances/NiHAsO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "HAsO4-2", - "coefficient": -1, - "id": "substances/HAsO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "Ni+2", + "coefficient": -1 } ], "limitsTP": { @@ -66691,26 +67749,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2HPO4-", "symbol": "NpO2(HPO4)-", + "equation": "NpO2+ + HPO4-2 = NpO2(HPO4)-", "reactants": [ { "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "HPO4-2", - "coefficient": -1, - "id": "substances/HPO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(HPO4)-", + "coefficient": 1 }, { - "symbol": "NpO2(HPO4)-", - "coefficient": 1, - "id": "substances/NpO2(HPO4)-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HPO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -66808,26 +67866,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmH2PO4+2 ", "symbol": "CmH2PO4+2", + "equation": "Cm+3 + H2PO4- = CmH2PO4+2", "reactants": [ { "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "CmH2PO4+2", - "coefficient": 1, - "id": "substances/CmH2PO4+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2PO4-", - "coefficient": -1, - "id": "substances/H2PO4-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -66925,26 +67983,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(SO4)3-4 ", "symbol": "UO2(SO4)3-4", + "equation": "UO2+2 + 3SO4-2 = UO2(SO4)3-4", "reactants": [ { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "UO2(SO4)3-4", - "coefficient": 1, - "id": "substances/UO2(SO4)3-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "SO4-2", - "coefficient": -3, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 } ], "limitsTP": { @@ -67042,26 +68100,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiHPO4 aq. ", "symbol": "NiHPO4@", + "equation": "Ni+2 + HPO4-2 = NiHPO4@", "reactants": [ { - "symbol": "HPO4-2", - "coefficient": -1, - "id": "substances/HPO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { "symbol": "NiHPO4@", - "coefficient": 1, - "id": "substances/NiHPO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HPO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -67159,26 +68217,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmHCO3+2 ", "symbol": "CmHCO3+2", + "equation": "Cm+3 + HCO3- = CmHCO3+2", "reactants": [ { - "symbol": "CmHCO3+2", - "coefficient": 1, - "id": "substances/CmHCO3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { - "symbol": "HCO3-", - "coefficient": -1, - "id": "substances/HCO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CmHCO3+2", + "coefficient": 1 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HCO3-", + "coefficient": -1 } ], "limitsTP": { @@ -67276,26 +68334,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(SeO4)2-2 ", "symbol": "UO2(SeO4)2-2", + "equation": "2SeO4-2 + UO2+2 = UO2(SeO4)2-2", "reactants": [ { "symbol": "SeO4-2", - "coefficient": -2, - "id": "substances/SeO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2(SeO4)2-2", + "coefficient": 1 }, { - "symbol": "UO2(SeO4)2-2", - "coefficient": 1, - "id": "substances/UO2(SeO4)2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 } ], "limitsTP": { @@ -67393,26 +68451,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmHCO3+2 ", "symbol": "AmHCO3+2", + "equation": "Am+3 + HCO3- = AmHCO3+2", "reactants": [ { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmHCO3+2", + "coefficient": 1 }, { - "symbol": "HCO3-", - "coefficient": -1, - "id": "substances/HCO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 }, { - "symbol": "AmHCO3+2", - "coefficient": 1, - "id": "substances/AmHCO3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HCO3-", + "coefficient": -1 } ], "limitsTP": { @@ -67510,36 +68568,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "U(OH)2SO4(cr) crystalline", "symbol": "U(OH)2SO4(cr)", + "equation": "U+4 + SO4-2 + 2H2O@ = 2H+ + U(OH)2SO4(cr)", "reactants": [ { "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 }, { - "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "U+4", + "coefficient": -1 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 }, { "symbol": "U(OH)2SO4(cr)", - "coefficient": 1, - "id": "substances/U(OH)2SO4(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -67637,31 +68693,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr(OH)4(am,fr) ", "symbol": "Zr(OH)4(am,fr)", + "equation": "Zr+4 + 4H2O@ = 4H+ + Zr(OH)4(am,fr)", "reactants": [ { "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 4 }, { "symbol": "Zr(OH)4(am,fr)", - "coefficient": 1, - "id": "substances/Zr(OH)4(am,fr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -4 }, { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 } ], "limitsTP": { @@ -67759,140 +68814,26 @@ "units": [ "J/bar" ] - } - }, - { - "name": "NpSO4+ ", - "symbol": "NpSO4+", - "reactants": [ - { - "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "NpSO4+", - "coefficient": 1, - "id": "substances/NpSO4+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" - } - ], - "limitsTP": { - "range": false, - "lowerP": 0.1, - "lowerT": 273.15, - "upperP": 1000000, - "upperT": 298.15 - }, - "Tst": 298.15, - "Pst": 100000, - "TPMethods": [ - { - "method": { - "0": "logk_fpt_function" - }, - "limitsTP": { - "lowerP": 0, - "lowerT": 273.15, - "upperP": 10000000, - "upperT": 323.15 - }, - "logk_ft_coeffs": { - "values": [ - 3.2999999523163, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] - } - }, - { - "method": { - "7": "logk_3_term_extrap" - } - }, - { - "method": { - "13": "dr_volume_constant" - } - } - ], - "logKr": { - "values": [ - 3.3 - ] - }, - "drsm_heat_capacity_p": { - "values": [ - 0 - ], - "units": [ - "J/(mol*K)" - ] - }, - "drsm_gibbs_energy": { - "values": [ - -18836.538702082 - ], - "units": [ - "J/mol" - ] - }, - "drsm_enthalpy": { - "values": [ - 0 - ], - "units": [ - "J/mol" - ] - }, - "drsm_entropy": { - "values": [ - 63.178058624268 - ], - "units": [ - "J/(mol*K)" - ] }, - "drsm_volume": { - "values": [ - -1.2917699813843 - ], - "units": [ - "J/bar" - ] - } + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmSO4+ ", "symbol": "CmSO4+", + "equation": "Cm+3 + SO4-2 = CmSO4+", "reactants": [ { "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CmSO4+", + "coefficient": 1 }, { - "symbol": "CmSO4+", - "coefficient": 1, - "id": "substances/CmSO4+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -67990,26 +68931,140 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmSO4+ ", - "symbol": "AmSO4+", + "symbol": "NpSO4+", + "equation": "Np+3 + SO4-2 = NpSO4+", "reactants": [ + { + "symbol": "Np+3", + "coefficient": -1 + }, + { + "symbol": "NpSO4+", + "coefficient": 1 + }, { "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + } + ], + "limitsTP": { + "range": false, + "lowerP": 0.1, + "lowerT": 273.15, + "upperP": 1000000, + "upperT": 298.15 + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "logk_fpt_function" + }, + "limitsTP": { + "lowerP": 0, + "lowerT": 273.15, + "upperP": 10000000, + "upperT": 323.15 + }, + "logk_ft_coeffs": { + "values": [ + 3.2999999523163, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ] + } }, { - "symbol": "AmSO4+", - "coefficient": 1, - "id": "substances/AmSO4+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "method": { + "7": "logk_3_term_extrap" + } }, + { + "method": { + "13": "dr_volume_constant" + } + } + ], + "logKr": { + "values": [ + 3.3 + ] + }, + "drsm_heat_capacity_p": { + "values": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "drsm_gibbs_energy": { + "values": [ + -18836.538702082 + ], + "units": [ + "J/mol" + ] + }, + "drsm_enthalpy": { + "values": [ + 0 + ], + "units": [ + "J/mol" + ] + }, + "drsm_entropy": { + "values": [ + 63.178058624268 + ], + "units": [ + "J/(mol*K)" + ] + }, + "drsm_volume": { + "values": [ + -1.2917699813843 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "PSI-Nagra-12-07" + ] + }, + { + "symbol": "AmSO4+", + "equation": "Am+3 + SO4-2 = AmSO4+", + "reactants": [ { "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "AmSO4+", + "coefficient": 1 + }, + { + "symbol": "SO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -68107,26 +69162,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2H2PO4+", "symbol": "NpO2(H2PO4)+", + "equation": "NpO2+2 + H2PO4- = NpO2(H2PO4)+", "reactants": [ { "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2PO4-", - "coefficient": -1, - "id": "substances/H2PO4-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(H2PO4)+", + "coefficient": 1 }, { - "symbol": "NpO2(H2PO4)+", - "coefficient": 1, - "id": "substances/NpO2(H2PO4)+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2PO4-", + "coefficient": -1 } ], "limitsTP": { @@ -68224,26 +69279,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(SCN)2+2 ", "symbol": "Th(SCN)2+2", + "equation": "Th+4 + 2SCN- = Th(SCN)2+2", "reactants": [ { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "Th(SCN)2+2", - "coefficient": 1, - "id": "substances/Th(SCN)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "SCN-", - "coefficient": -2, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 } ], "limitsTP": { @@ -68341,26 +69396,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpF+2 ", - "symbol": "NpF+2", + "symbol": "CmF+2", + "equation": "Cm+3 + F- = CmF+2", "reactants": [ { - "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CmF+2", + "coefficient": 1 }, { - "symbol": "NpF+2", - "coefficient": 1, - "id": "substances/NpF+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -1 }, { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 } ], "limitsTP": { @@ -68414,6 +69469,9 @@ "logKr": { "values": [ 3.4 + ], + "errors": [ + 0.3 ] }, "drsm_heat_capacity_p": { @@ -68455,26 +69513,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuF+2 ", - "symbol": "PuF+2", + "symbol": "NpF+2", + "equation": "Np+3 + F- = NpF+2", "reactants": [ { - "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpF+2", + "coefficient": 1 }, { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -1 }, { - "symbol": "PuF+2", - "coefficient": 1, - "id": "substances/PuF+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+3", + "coefficient": -1 } ], "limitsTP": { @@ -68569,26 +69627,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmF+2 ", - "symbol": "CmF+2", + "symbol": "PuF+2", + "equation": "Pu+3 + F- = PuF+2", "reactants": [ { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 }, { - "symbol": "CmF+2", - "coefficient": 1, - "id": "substances/CmF+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuF+2", + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -68642,9 +69700,6 @@ "logKr": { "values": [ 3.4 - ], - "errors": [ - 0.3 ] }, "drsm_heat_capacity_p": { @@ -68686,26 +69741,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmF+2 ", "symbol": "AmF+2", + "equation": "Am+3 + F- = AmF+2", "reactants": [ { - "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 }, { "symbol": "AmF+2", - "coefficient": 1, - "id": "substances/AmF+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -1 } ], "limitsTP": { @@ -68803,31 +69858,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThH2PO4+3 ", "symbol": "ThH2PO4+3", + "equation": "Th+4 + H3PO4@ = H+ + ThH2PO4+3", "reactants": [ { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ThH2PO4+3", + "coefficient": 1 }, { "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H3PO4@", - "coefficient": -1, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "ThH2PO4+3", - "coefficient": 1, - "id": "substances/ThH2PO4+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H3PO4@", + "coefficient": -1 } ], "limitsTP": { @@ -68925,26 +69979,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(IO3)2 aq. ", "symbol": "UO2(IO3)2@", + "equation": "UO2+2 + 2IO3- = UO2(IO3)2@", "reactants": [ { "symbol": "IO3-", - "coefficient": -2, - "id": "substances/IO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "UO2(IO3)2@", - "coefficient": 1, - "id": "substances/UO2(IO3)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2(IO3)2@", + "coefficient": 1 } ], "limitsTP": { @@ -69042,26 +70096,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(SO4)2- ", - "symbol": "Np(SO4)2-", + "symbol": "Cm(SO4)2-", + "equation": "Cm+3 + 2SO4-2 = Cm(SO4)2-", "reactants": [ { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { - "symbol": "SO4-2", - "coefficient": -2, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm(SO4)2-", + "coefficient": 1 }, { - "symbol": "Np(SO4)2-", - "coefficient": 1, - "id": "substances/Np(SO4)2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -2 } ], "limitsTP": { @@ -69115,6 +70169,9 @@ "logKr": { "values": [ 3.7 + ], + "errors": [ + 0.15 ] }, "drsm_heat_capacity_p": { @@ -69156,26 +70213,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Cm(SO4)2- ", - "symbol": "Cm(SO4)2-", + "symbol": "Np(SO4)2-", + "equation": "Np+3 + 2SO4-2 = Np(SO4)2-", "reactants": [ { - "symbol": "SO4-2", - "coefficient": -2, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+3", + "coefficient": -1 }, { - "symbol": "Cm(SO4)2-", - "coefficient": 1, - "id": "substances/Cm(SO4)2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(SO4)2-", + "coefficient": 1 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -2 } ], "limitsTP": { @@ -69229,9 +70286,6 @@ "logKr": { "values": [ 3.7 - ], - "errors": [ - 0.15 ] }, "drsm_heat_capacity_p": { @@ -69273,26 +70327,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Am(SO4)2- ", "symbol": "Am(SO4)2-", + "equation": "Am+3 + 2SO4-2 = Am(SO4)2-", "reactants": [ { "symbol": "SO4-2", - "coefficient": -2, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "Am(SO4)2-", - "coefficient": 1, - "id": "substances/Am(SO4)2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 }, { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am(SO4)2-", + "coefficient": 1 } ], "limitsTP": { @@ -69390,36 +70444,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UCO3(OH)3- ", "symbol": "UCO3(OH)3-", + "equation": "U+4 + CO3-2 + 3H2O@ = 3H+ + UCO3(OH)3-", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { "symbol": "UCO3(OH)3-", - "coefficient": 1, - "id": "substances/UCO3(OH)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 + }, + { + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -69514,31 +70566,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "TcO+2", "symbol": "TcO+2", + "equation": "TcO(OH)2@ + 2H+ = 2H2O@ + TcO+2", "reactants": [ { "symbol": "TcO(OH)2@", - "coefficient": -1, - "id": "substances/TcO(OH)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": 2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -2 }, { "symbol": "TcO+2", - "coefficient": 1, - "id": "substances/TcO+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": -2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 2 } ], "limitsTP": { @@ -69633,26 +70684,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThIO3+3 ", "symbol": "ThIO3+3", + "equation": "Th+4 + IO3- = ThIO3+3", "reactants": [ { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "IO3-", - "coefficient": -1, - "id": "substances/IO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ThIO3+3", + "coefficient": 1 }, { - "symbol": "ThIO3+3", - "coefficient": 1, - "id": "substances/ThIO3+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "IO3-", + "coefficient": -1 } ], "limitsTP": { @@ -69750,26 +70801,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiCO3 aq. ", "symbol": "NiCO3@", + "equation": "Ni+2 + CO3-2 = NiCO3@", "reactants": [ { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiCO3@", + "coefficient": 1 }, { - "symbol": "NiCO3@", - "coefficient": 1, - "id": "substances/NiCO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -69867,26 +70918,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2F+", "symbol": "PuO2F+", + "equation": "PuO2+2 + F- = PuO2F+", "reactants": [ { "symbol": "PuO2F+", - "coefficient": 1, - "id": "substances/PuO2F+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2+2", + "coefficient": -1 }, { - "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -1 } ], "limitsTP": { @@ -69984,26 +71035,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2F+", "symbol": "NpO2F+", + "equation": "NpO2+2 + F- = NpO2F+", "reactants": [ { - "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 }, { "symbol": "NpO2F+", - "coefficient": 1, - "id": "substances/NpO2F+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -1 } ], "limitsTP": { @@ -70101,26 +71152,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CaSiO3 aq ( + H2O = CaSiO2(OH)2 aq )", "symbol": "CaSiO3@", + "equation": "SiO3-2 + Ca+2 = CaSiO3@", "reactants": [ - { - "symbol": "Ca+2", - "coefficient": -1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "SiO3-2", - "coefficient": -1, - "id": "substances/SiO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "CaSiO3@", - "coefficient": 1, - "id": "substances/CaSiO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "Ca+2", + "coefficient": -1 } ], "limitsTP": { @@ -70218,26 +71269,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(NH3)2+2 ", "symbol": "Ni(NH3)2+2", + "equation": "Ni+2 + 2NH3@ = Ni(NH3)2+2", "reactants": [ { "symbol": "Ni(NH3)2+2", - "coefficient": 1, - "id": "substances/Ni(NH3)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "NH3@", - "coefficient": -2, - "id": "substances/NH3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -70332,26 +71383,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2CO3-", "symbol": "NpO2(CO3)-", + "equation": "NpO2+ + CO3-2 = NpO2(CO3)-", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+", + "coefficient": -1 }, { "symbol": "NpO2(CO3)-", - "coefficient": 1, - "id": "substances/NpO2(CO3)-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -70449,26 +71500,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmO2CO3- ", "symbol": "AmO2CO3-", + "equation": "AmO2+ + CO3-2 = AmO2CO3-", "reactants": [ { "symbol": "AmO2+", - "coefficient": -1, - "id": "substances/AmO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmO2CO3-", + "coefficient": 1 }, { - "symbol": "AmO2CO3-", - "coefficient": 1, - "id": "substances/AmO2CO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -70566,26 +71617,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmO2(CO3)3-5 ", "symbol": "AmO2(CO3)3-5", + "equation": "AmO2+ + 3CO3-2 = AmO2(CO3)3-5", "reactants": [ { "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "AmO2(CO3)3-5", - "coefficient": 1, - "id": "substances/AmO2(CO3)3-5;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmO2+", + "coefficient": -1 }, { - "symbol": "AmO2+", - "coefficient": -1, - "id": "substances/AmO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmO2(CO3)3-5", + "coefficient": 1 } ], "limitsTP": { @@ -70683,26 +71734,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2CO3-", "symbol": "PuO2(CO3)-", + "equation": "PuO2+ + CO3-2 = PuO2(CO3)-", "reactants": [ { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "PuO2(CO3)-", - "coefficient": 1, - "id": "substances/PuO2(CO3)-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2+", + "coefficient": -1 }, { - "symbol": "PuO2+", - "coefficient": -1, - "id": "substances/PuO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2(CO3)-", + "coefficient": 1 } ], "limitsTP": { @@ -70800,31 +71851,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(H3ph)(H2ph)+3 ", "symbol": "Th(H3ph)(H2ph)+3", + "equation": "Th+4 + 2H3PO4@ = H+ + Th(H3ph)(H2ph)+3", "reactants": [ { - "symbol": "H3PO4@", - "coefficient": -2, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th(H3ph)(H2ph)+3", + "coefficient": 1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "Th(H3ph)(H2ph)+3", - "coefficient": 1, - "id": "substances/Th(H3ph)(H2ph)+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H3PO4@", + "coefficient": -2 } ], "limitsTP": { @@ -70922,26 +71972,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiHS+ ", "symbol": "NiHS+", + "equation": "Ni+2 + HS- = NiHS+", "reactants": [ { - "symbol": "HS-", - "coefficient": -1, - "id": "substances/HS-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { "symbol": "NiHS+", - "coefficient": 1, - "id": "substances/NiHS+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HS-", + "coefficient": -1 } ], "limitsTP": { @@ -71039,26 +72089,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "MgSiO3 aq ( + H2O = MgSiO2(OH)2 aq )", "symbol": "MgSiO3@", + "equation": "SiO3-2 + Mg+2 = MgSiO3@", "reactants": [ { "symbol": "SiO3-2", - "coefficient": -1, - "id": "substances/SiO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "Mg+2", - "coefficient": -1, - "id": "substances/Mg+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "MgSiO3@", + "coefficient": 1 }, { - "symbol": "MgSiO3@", - "coefficient": 1, - "id": "substances/MgSiO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Mg+2", + "coefficient": -1 } ], "limitsTP": { @@ -71156,31 +72206,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiSeO3w2(cr) ", "symbol": "NiSeO3w2(cr)", + "equation": "Ni+2 + SeO3-2 + 2H2O@ = NiSeO3w2(cr)", "reactants": [ { "symbol": "SeO3-2", - "coefficient": -1, - "id": "substances/SeO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiSeO3w2(cr)", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "NiSeO3w2(cr)", - "coefficient": 1, - "id": "substances/NiSeO3w2(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 } ], "limitsTP": { @@ -71278,26 +72327,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpF2+ ", - "symbol": "NpF2+", + "symbol": "CmF2+", + "equation": "Cm+3 + 2F- = CmF2+", "reactants": [ { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CmF2+", + "coefficient": 1 }, { - "symbol": "NpF2+", - "coefficient": 1, - "id": "substances/NpF2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -2 } ], "limitsTP": { @@ -71351,6 +72400,9 @@ "logKr": { "values": [ 5.8 + ], + "errors": [ + 0.2 ] }, "drsm_heat_capacity_p": { @@ -71392,26 +72444,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuF2+ ", - "symbol": "PuF2+", + "symbol": "NpF2+", + "equation": "Np+3 + 2F- = NpF2+", "reactants": [ { - "symbol": "PuF2+", - "coefficient": 1, - "id": "substances/PuF2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+3", + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpF2+", + "coefficient": 1 }, { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -2 } ], "limitsTP": { @@ -71506,26 +72558,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmF2+ ", - "symbol": "CmF2+", + "symbol": "PuF2+", + "equation": "Pu+3 + 2F- = PuF2+", "reactants": [ { - "symbol": "CmF2+", - "coefficient": 1, - "id": "substances/CmF2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuF2+", + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 } ], "limitsTP": { @@ -71579,9 +72631,6 @@ "logKr": { "values": [ 5.8 - ], - "errors": [ - 0.2 ] }, "drsm_heat_capacity_p": { @@ -71623,36 +72672,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(UO2)3(PO4)2:4H2O(cr) crystalline", "symbol": "(UO2)3(PO4)2w4", + "equation": "3UO2+2 + 2H3PO4@ + 4H2O@ = 6H+ + (UO2)3(PO4)2w4", "reactants": [ { - "symbol": "UO2+2", - "coefficient": -3, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 6 }, { - "symbol": "H+", - "coefficient": 6, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -3 }, { - "symbol": "H3PO4@", - "coefficient": -2, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "(UO2)3(PO4)2w4", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -4 }, { - "symbol": "(UO2)3(PO4)2w4", - "coefficient": 1, - "id": "substances/(UO2)3(PO4)2w4;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H3PO4@", + "coefficient": -2 } ], "limitsTP": { @@ -71750,36 +72797,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuCO3(OH)3- ", "symbol": "PuCO3(OH)3-", + "equation": "Pu+4 + CO3-2 + 3H2O@ = 3H+ + PuCO3(OH)3-", "reactants": [ { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+4", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuCO3(OH)3-", + "coefficient": 1 }, { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 }, { - "symbol": "PuCO3(OH)3-", - "coefficient": 1, - "id": "substances/PuCO3(OH)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 } ], "limitsTP": { @@ -71874,26 +72919,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2HSiO3+ ( + H2O = PuO2SiO(OH)3+ ) ", "symbol": "PuO2HSiO3+", + "equation": "PuO2+2 + HSiO3- = PuO2HSiO3+", "reactants": [ { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2+2", + "coefficient": -1 }, { "symbol": "PuO2HSiO3+", - "coefficient": 1, - "id": "substances/PuO2HSiO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 } ], "limitsTP": { @@ -71988,26 +73033,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(CO3)2-2 ", "symbol": "Ni(CO3)2-2", + "equation": "Ni+2 + 2CO3-2 = Ni(CO3)2-2", "reactants": [ { - "symbol": "Ni(CO3)2-2", - "coefficient": 1, - "id": "substances/Ni(CO3)2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni(CO3)2-2", + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 } ], "limitsTP": { @@ -72102,31 +73147,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "HP2O7-3 ", "symbol": "HP2O7-3", + "equation": "2HPO4-2 + H+ = H2O@ + HP2O7-3", "reactants": [ { - "symbol": "H+", - "coefficient": -1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 1 }, { "symbol": "HPO4-2", - "coefficient": -2, - "id": "substances/HPO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "HP2O7-3", - "coefficient": 1, - "id": "substances/HP2O7-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": 1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "HP2O7-3", + "coefficient": 1 } ], "limitsTP": { @@ -72224,31 +73268,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(H2PO4)2+2 ", "symbol": "Th(H2PO)2+2", + "equation": "Th+4 + 2H3PO4@ = 2H+ + Th(H2PO)2+2", "reactants": [ { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { "symbol": "H3PO4@", - "coefficient": -2, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th(H2PO)2+2", + "coefficient": 1 }, { - "symbol": "Th(H2PO)2+2", - "coefficient": 1, - "id": "substances/Th(H2PO)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 } ], "limitsTP": { @@ -72346,26 +73389,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2HPO4 aq", "symbol": "NpO2(HPO4)@", + "equation": "NpO2+2 + HPO4-2 = NpO2(HPO4)@", "reactants": [ { "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "NpO2(HPO4)@", - "coefficient": 1, - "id": "substances/NpO2(HPO4)@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "HPO4-2", - "coefficient": -1, - "id": "substances/HPO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -72463,26 +73506,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiHSiO3+ (+ H2O = NiSiO(OH)3+) ", "symbol": "NiHSiO3+", + "equation": "Ni+2 + HSiO3- = NiHSiO3+", "reactants": [ { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiHSiO3+", + "coefficient": 1 }, { "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NiHSiO3+", - "coefficient": 1, - "id": "substances/NiHSiO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 } ], "limitsTP": { @@ -72577,31 +73620,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CaSeO3w(cr) ", "symbol": "CaSeO3w(cr)", + "equation": "Ca+2 + SeO3-2 + H2O@ = CaSeO3w(cr)", "reactants": [ { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "SeO3-2", + "coefficient": -1 }, { - "symbol": "SeO3-2", - "coefficient": -1, - "id": "substances/SeO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CaSeO3w(cr)", + "coefficient": 1 }, { - "symbol": "Ca+2", - "coefficient": -1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { - "symbol": "CaSeO3w(cr)", - "coefficient": 1, - "id": "substances/CaSeO3w(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": -1 } ], "limitsTP": { @@ -72699,26 +73741,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(NH3)3+2 ", "symbol": "Ni(NH3)3+2", + "equation": "Ni+2 + 3NH3@ = Ni(NH3)3+2", "reactants": [ { "symbol": "NH3@", - "coefficient": -3, - "id": "substances/NH3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "Ni(NH3)3+2", - "coefficient": 1, - "id": "substances/Ni(NH3)3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni(NH3)3+2", + "coefficient": 1 } ], "limitsTP": { @@ -72813,31 +73855,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr4(OH)8+8 ", "symbol": "Zr4(OH)8+8", + "equation": "4Zr+4 + 8H2O@ = 8H+ + Zr4(OH)8+8", "reactants": [ { "symbol": "H+", - "coefficient": 8, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 8 }, { - "symbol": "Zr+4", - "coefficient": -4, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr4(OH)8+8", + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": -8, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -4 }, { - "symbol": "Zr4(OH)8+8", - "coefficient": 1, - "id": "substances/Zr4(OH)8+8;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -8 } ], "limitsTP": { @@ -72935,26 +73976,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(CO3)2-3", "symbol": "NpO2(CO3)2-3", + "equation": "NpO2+ + 2CO3-2 = NpO2(CO3)2-3", "reactants": [ { "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(CO3)2-3", + "coefficient": 1 }, { - "symbol": "NpO2(CO3)2-3", - "coefficient": 1, - "id": "substances/NpO2(CO3)2-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 } ], "limitsTP": { @@ -73052,26 +74093,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmO2(CO3)2-3 ", "symbol": "AmO2(CO3)2-3", + "equation": "AmO2+ + 2CO3-2 = AmO2(CO3)2-3", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmO2+", + "coefficient": -1 }, { "symbol": "AmO2(CO3)2-3", - "coefficient": 1, - "id": "substances/AmO2(CO3)2-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "AmO2+", - "coefficient": -1, - "id": "substances/AmO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 } ], "limitsTP": { @@ -73169,26 +74210,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuSO4+2", "symbol": "Pu(SO4)+2", + "equation": "Pu+4 + SO4-2 = Pu(SO4)+2", "reactants": [ { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu(SO4)+2", + "coefficient": 1 }, { "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "Pu(SO4)+2", - "coefficient": 1, - "id": "substances/Pu(SO4)+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+4", + "coefficient": -1 } ], "limitsTP": { @@ -73286,31 +74327,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NbO2+ ( + 2 H2O = Nb(OH)4+ ) ", "symbol": "NbO2+", + "equation": "NbO3- + 2H+ = H2O@ + NbO2+", "reactants": [ { - "symbol": "H+", - "coefficient": -2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NbO3-", + "coefficient": -1 }, { - "symbol": "NbO3-", - "coefficient": -1, - "id": "substances/NbO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -2 }, { "symbol": "NbO2+", - "coefficient": 1, - "id": "substances/NbO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": 1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -73405,26 +74445,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(CO3)3-5 ", "symbol": "UO2(CO3)3-5", + "equation": "UO2+ + 3CO3-2 = UO2(CO3)3-5", "reactants": [ { "symbol": "UO2+", - "coefficient": -1, - "id": "substances/UO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2(CO3)3-5", + "coefficient": 1 }, { - "symbol": "UO2(CO3)3-5", - "coefficient": 1, - "id": "substances/UO2(CO3)3-5;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 } ], "limitsTP": { @@ -73522,26 +74562,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(IO3)2+2 ", "symbol": "Th(IO3)2+2", + "equation": "Th+4 + 2IO3- = Th(IO3)2+2", "reactants": [ { - "symbol": "IO3-", - "coefficient": -2, - "id": "substances/IO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { "symbol": "Th(IO3)2+2", - "coefficient": 1, - "id": "substances/Th(IO3)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "IO3-", + "coefficient": -2 } ], "limitsTP": { @@ -73639,26 +74679,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2HSiO3@ ( + H2O = NpO2SiO(OH)3 ) ", "symbol": "NpO2HSiO3@", + "equation": "NpO2+ + HSiO3- = NpO2HSiO3@", "reactants": [ { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+", + "coefficient": -1 }, { "symbol": "NpO2HSiO3@", - "coefficient": 1, - "id": "substances/NpO2HSiO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 } ], "limitsTP": { @@ -73753,26 +74793,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2HAsO4@ ", "symbol": "UO2HAsO4@", + "equation": "HAsO4-2 + UO2+2 = UO2HAsO4@", "reactants": [ { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2HAsO4@", + "coefficient": 1 }, { - "symbol": "UO2HAsO4@", - "coefficient": 1, - "id": "substances/UO2HAsO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "HAsO4-2", - "coefficient": -1, - "id": "substances/HAsO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -73870,26 +74910,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2HSiO3+ ( + H2O = NpO2SiO(OH)3+ ) ", "symbol": "NpO2HSiO3+", + "equation": "NpO2+2 + HSiO3- = NpO2HSiO3+", "reactants": [ { "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2HSiO3+", + "coefficient": 1 }, { - "symbol": "NpO2HSiO3+", - "coefficient": 1, - "id": "substances/NpO2HSiO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 } ], "limitsTP": { @@ -73984,26 +75024,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2F2 aq", "symbol": "PuO2F2@", + "equation": "PuO2+2 + 2F- = PuO2F2@", "reactants": [ { - "symbol": "PuO2F2@", - "coefficient": 1, - "id": "substances/PuO2F2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2+2", + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2F2@", + "coefficient": 1 }, { - "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -2 } ], "limitsTP": { @@ -74101,21 +75141,22 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "SnO2(am) amorphous", "symbol": "SnO2(am)", + "equation": "SnO2@ = SnO2(am)", "reactants": [ { - "symbol": "SnO2@", - "coefficient": -1, - "id": "substances/SnO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SnO2(am)", + "coefficient": 1 }, { - "symbol": "SnO2(am)", - "coefficient": 1, - "id": "substances/SnO2(am);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "SnO2@", + "coefficient": -1 } ], "limitsTP": { @@ -74210,26 +75251,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(NH3)4+2 ", "symbol": "Ni(NH3)4+2", + "equation": "Ni+2 + 4NH3@ = Ni(NH3)4+2", "reactants": [ { - "symbol": "NH3@", - "coefficient": -4, - "id": "substances/NH3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni(NH3)4+2", + "coefficient": 1 }, { - "symbol": "Ni(NH3)4+2", - "coefficient": 1, - "id": "substances/Ni(NH3)4+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NH3@", + "coefficient": -4 }, { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -74324,31 +75365,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "MnSeO3w2(cr) ", "symbol": "MnSeO3w2(cr)", + "equation": "Mn+2 + SeO3-2 + 2H2O@ = MnSeO3w2(cr)", "reactants": [ { "symbol": "Mn+2", - "coefficient": -1, - "id": "substances/Mn+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "SeO3-2", + "coefficient": -1 }, { "symbol": "MnSeO3w2(cr)", - "coefficient": 1, - "id": "substances/MnSeO3w2(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "SeO3-2", - "coefficient": -1, - "id": "substances/SeO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 } ], "limitsTP": { @@ -74446,26 +75486,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2F2 aq", "symbol": "NpO2F2@", + "equation": "NpO2+2 + 2F- = NpO2F2@", "reactants": [ { "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "NpO2F2@", - "coefficient": 1, - "id": "substances/NpO2F2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 } ], "limitsTP": { @@ -74563,26 +75603,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpCO3+ ", - "symbol": "NpCO3+", + "symbol": "CmCO3+", + "equation": "Cm+3 + CO3-2 = CmCO3+", "reactants": [ { - "symbol": "NpCO3+", - "coefficient": 1, - "id": "substances/NpCO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CmCO3+", + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -74636,6 +75676,9 @@ "logKr": { "values": [ 8 + ], + "errors": [ + 0.4 ] }, "drsm_heat_capacity_p": { @@ -74677,26 +75720,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuCO3+ ", - "symbol": "PuCO3+", + "symbol": "NpCO3+", + "equation": "Np+3 + CO3-2 = NpCO3+", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpCO3+", + "coefficient": 1 }, { - "symbol": "PuCO3+", - "coefficient": 1, - "id": "substances/PuCO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 }, { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+3", + "coefficient": -1 } ], "limitsTP": { @@ -74791,26 +75834,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmCO3+ ", - "symbol": "CmCO3+", + "symbol": "PuCO3+", + "equation": "Pu+3 + CO3-2 = PuCO3+", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuCO3+", + "coefficient": 1 }, { - "symbol": "CmCO3+", - "coefficient": 1, - "id": "substances/CmCO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -74864,9 +75907,6 @@ "logKr": { "values": [ 8 - ], - "errors": [ - 0.4 ] }, "drsm_heat_capacity_p": { @@ -74908,26 +75948,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmCO3+ ", "symbol": "AmCO3+", + "equation": "Am+3 + CO3-2 = AmCO3+", "reactants": [ - { - "symbol": "AmCO3+", - "coefficient": 1, - "id": "substances/AmCO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "AmCO3+", + "coefficient": 1 } ], "limitsTP": { @@ -75025,26 +76065,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(NH3)6+2 ", "symbol": "Ni(NH3)6+2", + "equation": "Ni+2 + 6NH3@ = Ni(NH3)6+2", "reactants": [ { - "symbol": "NH3@", - "coefficient": -6, - "id": "substances/NH3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { "symbol": "Ni(NH3)6+2", - "coefficient": 1, - "id": "substances/Ni(NH3)6+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NH3@", + "coefficient": -6 } ], "limitsTP": { @@ -75139,26 +76179,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(NH3)5+2 ", "symbol": "Ni(NH3)5+2", + "equation": "Ni+2 + 5NH3@ = Ni(NH3)5+2", "reactants": [ { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NH3@", - "coefficient": -5, - "id": "substances/NH3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni(NH3)5+2", + "coefficient": 1 }, { - "symbol": "Ni(NH3)5+2", - "coefficient": 1, - "id": "substances/Ni(NH3)5+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NH3@", + "coefficient": -5 } ], "limitsTP": { @@ -75253,26 +76293,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "HSeO3- ", "symbol": "HSeO3-", + "equation": "SeO3-2 + H+ = HSeO3-", "reactants": [ { "symbol": "H+", - "coefficient": -1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "HSeO3-", - "coefficient": 1, - "id": "substances/HSeO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SeO3-2", + "coefficient": -1 }, { - "symbol": "SeO3-2", - "coefficient": -1, - "id": "substances/SeO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSeO3-", + "coefficient": 1 } ], "limitsTP": { @@ -75370,26 +76410,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "TcO2:1.6H2O(s) solid", "symbol": "TcO2w1.6", + "equation": "TcO(OH)2@ + 0.6H2O@ = TcO2w1.6", "reactants": [ - { - "symbol": "H2O@", - "coefficient": -0.6, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" - }, { "symbol": "TcO2w1.6", - "coefficient": 1, - "id": "substances/TcO2w1.6;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "TcO(OH)2@", - "coefficient": -1, - "id": "substances/TcO(OH)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "H2O@", + "coefficient": -0.6 } ], "limitsTP": { @@ -75484,26 +76524,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2CO3 aq", "symbol": "NpO2(CO3)@", + "equation": "NpO2+2 + CO3-2 = NpO2(CO3)@", "reactants": [ { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(CO3)@", + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NpO2(CO3)@", - "coefficient": 1, - "id": "substances/NpO2(CO3)@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 } ], "limitsTP": { @@ -75601,26 +76641,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(HPO4)2-2", "symbol": "NpO2(HPO4)2-2", + "equation": "NpO2+2 + 2HPO4-2 = NpO2(HPO4)2-2", "reactants": [ { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(HPO4)2-2", + "coefficient": 1 }, { "symbol": "HPO4-2", - "coefficient": -2, - "id": "substances/HPO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "NpO2(HPO4)2-2", - "coefficient": 1, - "id": "substances/NpO2(HPO4)2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 } ], "limitsTP": { @@ -75718,26 +76758,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2CO3 aq", "symbol": "PuO2(CO3)@", + "equation": "PuO2+2 + CO3-2 = PuO2(CO3)@", "reactants": [ { - "symbol": "PuO2(CO3)@", - "coefficient": 1, - "id": "substances/PuO2(CO3)@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2+2", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2(CO3)@", + "coefficient": 1 }, { - "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -75835,26 +76875,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PdNH3+2", "symbol": "Pd(NH3)+2", + "equation": "Pd+2 + NH3@ = Pd(NH3)+2", "reactants": [ { - "symbol": "Pd+2", - "coefficient": -1, - "id": "substances/Pd+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NH3@", + "coefficient": -1 }, { - "symbol": "Pd(NH3)+2", - "coefficient": 1, - "id": "substances/Pd(NH3)+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pd+2", + "coefficient": -1 }, { - "symbol": "NH3@", - "coefficient": -1, - "id": "substances/NH3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pd(NH3)+2", + "coefficient": 1 } ], "limitsTP": { @@ -75949,26 +76989,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "FeHSiO3+2 ( + H2O = FeSiO(OH)3+2 )", "symbol": "FeHSiO3+2", + "equation": "Fe+3 + HSiO3- = FeHSiO3+2", "reactants": [ { "symbol": "Fe+3", - "coefficient": -1, - "id": "substances/Fe+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "FeHSiO3+2", + "coefficient": 1 }, { - "symbol": "FeHSiO3+2", - "coefficient": 1, - "id": "substances/FeHSiO3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 } ], "limitsTP": { @@ -76066,26 +77106,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(IO3)3+ ", "symbol": "Th(IO3)3+", + "equation": "Th+4 + 3IO3- = Th(IO3)3+", "reactants": [ { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "Th(IO3)3+", - "coefficient": 1, - "id": "substances/Th(IO3)3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "IO3-", - "coefficient": -3, - "id": "substances/IO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 } ], "limitsTP": { @@ -76183,26 +77223,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(SO4)3-2 ", "symbol": "Th(SO4)3-2", + "equation": "Th+4 + 3SO4-2 = Th(SO4)3-2", "reactants": [ { "symbol": "SO4-2", - "coefficient": -3, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "Th(SO4)3-2", - "coefficient": 1, - "id": "substances/Th(SO4)3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th(SO4)3-2", + "coefficient": 1 } ], "limitsTP": { @@ -76300,31 +77340,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NaAmO2CO3(s) ", "symbol": "NaAmO2CO3(s)", + "equation": "AmO2+ + Na+ + CO3-2 = NaAmO2CO3(s)", "reactants": [ - { - "symbol": "AmO2+", - "coefficient": -1, - "id": "substances/AmO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "NaAmO2CO3(s)", - "coefficient": 1, - "id": "substances/NaAmO2CO3(s);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "AmO2+", + "coefficient": -1 }, { "symbol": "Na+", - "coefficient": -1, - "id": "substances/Na+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -76422,36 +77461,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NaNpO2CO3:3.5H2O(cr)", "symbol": "NaNpO2CO3w3.5", + "equation": "Na+ + NpO2+ + CO3-2 + 3.5H2O@ = NaNpO2CO3w3.5", "reactants": [ { - "symbol": "H2O@", - "coefficient": -3.5, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Na+", + "coefficient": -1 }, { - "symbol": "NaNpO2CO3w3.5", - "coefficient": 1, - "id": "substances/NaNpO2CO3w3.5;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3.5 }, { - "symbol": "Na+", - "coefficient": -1, - "id": "substances/Na+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+", + "coefficient": -1 }, { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NaNpO2CO3w3.5", + "coefficient": 1 } ], "limitsTP": { @@ -76549,31 +77586,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "TcCO3(OH)3-", "symbol": "TcCO3(OH)3-", + "equation": "TcO(OH)2@ + CO3-2 + H+ = TcCO3(OH)3-", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -1 }, { - "symbol": "TcCO3(OH)3-", - "coefficient": 1, - "id": "substances/TcCO3(OH)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "TcO(OH)2@", + "coefficient": -1 }, { - "symbol": "TcO(OH)2@", - "coefficient": -1, - "id": "substances/TcO(OH)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 }, { - "symbol": "H+", - "coefficient": -1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "TcCO3(OH)3-", + "coefficient": 1 } ], "limitsTP": { @@ -76671,26 +77707,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(HS)2 aq. ", "symbol": "Ni(HS)2@", + "equation": "Ni+2 + 2HS- = Ni(HS)2@", "reactants": [ { "symbol": "HS-", - "coefficient": -2, - "id": "substances/HS-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "Ni(HS)2@", - "coefficient": 1, - "id": "substances/Ni(HS)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni(HS)2@", + "coefficient": 1 } ], "limitsTP": { @@ -76788,26 +77824,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(SO4)2 aq", "symbol": "Pu(SO4)2@", + "equation": "Pu+4 + 2SO4-2 = Pu(SO4)2@", "reactants": [ { "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "SO4-2", - "coefficient": -2, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu(SO4)2@", + "coefficient": 1 }, { - "symbol": "Pu(SO4)2@", - "coefficient": 1, - "id": "substances/Pu(SO4)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -2 } ], "limitsTP": { @@ -76905,26 +77941,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "FeSeO3+ ", "symbol": "FeSeO3+", + "equation": "Fe+3 + SeO3-2 = FeSeO3+", "reactants": [ { "symbol": "Fe+3", - "coefficient": -1, - "id": "substances/Fe+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "FeSeO3+", - "coefficient": 1, - "id": "substances/FeSeO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "SeO3-2", - "coefficient": -1, - "id": "substances/SeO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -77022,26 +78058,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpHSiO3+3 ( + H2O = NpSiO(OH)3+3 ) ", "symbol": "NpHSiO3+3", + "equation": "Np+4 + HSiO3- = NpHSiO3+3", "reactants": [ { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 }, { "symbol": "NpHSiO3+3", - "coefficient": 1, - "id": "substances/NpHSiO3+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 } ], "limitsTP": { @@ -77136,26 +78172,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuHSiO3+3 ( + H2O = PuSiO(OH)3+3 ) ", "symbol": "PuHSiO3+3", + "equation": "Pu+4 + HSiO3- = PuHSiO3+3", "reactants": [ { "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuHSiO3+3", + "coefficient": 1 }, { - "symbol": "PuHSiO3+3", - "coefficient": 1, - "id": "substances/PuHSiO3+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 } ], "limitsTP": { @@ -77250,31 +78286,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(UO2)3(OH)4+2", "symbol": "(UO2)3(OH)4+2", + "equation": "4H+ + (UO2)3(OH)4+2 = 3UO2+2 + 4H2O@", "reactants": [ { - "symbol": "UO2+2", - "coefficient": 3, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 4 }, { - "symbol": "H2O@", - "coefficient": 4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 3 }, { "symbol": "H+", - "coefficient": -4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 }, { "symbol": "(UO2)3(OH)4+2", - "coefficient": -1, - "id": "substances/(UO2)3(OH)4+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -77372,31 +78407,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr3(OH)9+3 ", "symbol": "Zr3(OH)9+3", + "equation": "3Zr+4 + 9H2O@ = 9H+ + Zr3(OH)9+3", "reactants": [ { - "symbol": "H2O@", - "coefficient": -9, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -3 }, { - "symbol": "Zr3(OH)9+3", - "coefficient": 1, - "id": "substances/Zr3(OH)9+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 9 }, { - "symbol": "H+", - "coefficient": 9, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr3(OH)9+3", + "coefficient": 1 }, { - "symbol": "Zr+4", - "coefficient": -3, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -9 } ], "limitsTP": { @@ -77494,31 +78528,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr4(OH)15+ ", "symbol": "Zr4(OH)15+", + "equation": "4Zr+4 + 15H2O@ = 15H+ + Zr4(OH)15+", "reactants": [ - { - "symbol": "H2O@", - "coefficient": -15, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" - }, { "symbol": "Zr4(OH)15+", - "coefficient": 1, - "id": "substances/Zr4(OH)15+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 15, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -15 }, { "symbol": "Zr+4", - "coefficient": -4, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 + }, + { + "symbol": "H+", + "coefficient": 15 } ], "limitsTP": { @@ -77616,26 +78649,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2SiO3@ ( + H2O = PuO2SiO2(OH)2 ) ", "symbol": "PuO2SiO3@", + "equation": "SiO3-2 + PuO2+2 = PuO2SiO3@", "reactants": [ { - "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2SiO3@", + "coefficient": 1 }, { - "symbol": "PuO2SiO3@", - "coefficient": 1, - "id": "substances/PuO2SiO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2+2", + "coefficient": -1 }, { "symbol": "SiO3-2", - "coefficient": -1, - "id": "substances/SiO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -77730,26 +78763,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(CO3)2- ", - "symbol": "Np(CO3)2-", + "symbol": "Cm(CO3)2-", + "equation": "Cm+3 + 2CO3-2 = Cm(CO3)2-", "reactants": [ { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm(CO3)2-", + "coefficient": 1 }, { - "symbol": "Np(CO3)2-", - "coefficient": 1, - "id": "substances/Np(CO3)2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 } ], "limitsTP": { @@ -77803,6 +78836,9 @@ "logKr": { "values": [ 12.9 + ], + "errors": [ + 0.4 ] }, "drsm_heat_capacity_p": { @@ -77844,26 +78880,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(CO3)2- ", - "symbol": "Pu(CO3)2-", + "symbol": "Np(CO3)2-", + "equation": "Np+3 + 2CO3-2 = Np(CO3)2-", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+3", + "coefficient": -1 }, { - "symbol": "Pu(CO3)2-", - "coefficient": 1, - "id": "substances/Pu(CO3)2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(CO3)2-", + "coefficient": 1 }, { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 } ], "limitsTP": { @@ -77958,26 +78994,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Cm(CO3)2- ", - "symbol": "Cm(CO3)2-", + "symbol": "Pu(CO3)2-", + "equation": "Pu+3 + 2CO3-2 = Pu(CO3)2-", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 }, { - "symbol": "Cm(CO3)2-", - "coefficient": 1, - "id": "substances/Cm(CO3)2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu(CO3)2-", + "coefficient": 1 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 } ], "limitsTP": { @@ -78031,9 +79067,6 @@ "logKr": { "values": [ 12.9 - ], - "errors": [ - 0.4 ] }, "drsm_heat_capacity_p": { @@ -78075,26 +79108,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Am(CO3)2- ", "symbol": "Am(CO3)2-", + "equation": "Am+3 + 2CO3-2 = Am(CO3)2-", "reactants": [ { "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "Am(CO3)2-", - "coefficient": 1, - "id": "substances/Am(CO3)2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 } ], "limitsTP": { @@ -78192,31 +79225,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "KNpO2CO3(s) ", "symbol": "KNpO2CO3(s)", + "equation": "K+ + NpO2+ + CO3-2 = KNpO2CO3(s)", "reactants": [ { "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "K+", - "coefficient": -1, - "id": "substances/K+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "KNpO2CO3(s)", + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "KNpO2CO3(s)", - "coefficient": 1, - "id": "substances/KNpO2CO3(s);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "K+", + "coefficient": -1 } ], "limitsTP": { @@ -78314,31 +79346,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2CO3F- ", "symbol": "UO2CO3F-", + "equation": "UO2+2 + CO3-2 + F- = UO2CO3F-", "reactants": [ - { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "UO2CO3F-", - "coefficient": 1, - "id": "substances/UO2CO3F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -78436,31 +79467,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Na3NpO2(CO3)2(cr)", "symbol": "Na3NpO2(CO3)2", + "equation": "3Na+ + NpO2+ + 2CO3-2 = Na3NpO2(CO3)2", "reactants": [ - { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Na3NpO2(CO3)2", - "coefficient": 1, - "id": "substances/Na3NpO2(CO3)2;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 }, { "symbol": "Na+", - "coefficient": -3, - "id": "substances/Na+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 + }, + { + "symbol": "NpO2+", + "coefficient": -1 } ], "limitsTP": { @@ -78558,26 +79588,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr(SO4)3-2 ", "symbol": "Zr(SO4)3-2", + "equation": "Zr+4 + 3SO4-2 = Zr(SO4)3-2", "reactants": [ { - "symbol": "SO4-2", - "coefficient": -3, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { "symbol": "Zr(SO4)3-2", - "coefficient": 1, - "id": "substances/Zr(SO4)3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -3 } ], "limitsTP": { @@ -78675,26 +79705,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2CO3(s) solid", "symbol": "NpO2CO3", + "equation": "NpO2+2 + CO3-2 = NpO2CO3", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 }, { "symbol": "NpO2CO3", - "coefficient": 1, - "id": "substances/NpO2CO3;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -78792,26 +79822,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2CO3(s) solid", "symbol": "PuO2CO3", + "equation": "PuO2+2 + CO3-2 = PuO2CO3", "reactants": [ { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "PuO2CO3", - "coefficient": 1, - "id": "substances/PuO2CO3;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "PuO2+2", + "coefficient": -1 }, { - "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2CO3", + "coefficient": 1 } ], "limitsTP": { @@ -78909,36 +79939,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "SnS(pr) precipitate", "symbol": "SnS", + "equation": "Sn+2 + HS- = H+ + SnS", "reactants": [ { "symbol": "SnS", - "coefficient": 1, - "id": "substances/SnS;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Sn+2", - "coefficient": -1, - "id": "substances/Sn+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": 0 }, { - "symbol": "HS-", - "coefficient": -1, - "id": "substances/HS-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Sn+2", + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": 0, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "HS-", + "coefficient": -1 } ], "limitsTP": { @@ -79033,26 +80061,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(CO3)3-3 ", - "symbol": "Np(CO3)3-3", + "symbol": "Cm(CO3)3-3", + "equation": "Cm+3 + 3CO3-2 = Cm(CO3)3-3", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { - "symbol": "Np(CO3)3-3", - "coefficient": 1, - "id": "substances/Np(CO3)3-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm(CO3)3-3", + "coefficient": 1 }, { - "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 } ], "limitsTP": { @@ -79106,6 +80134,9 @@ "logKr": { "values": [ 15 + ], + "errors": [ + 1 ] }, "drsm_heat_capacity_p": { @@ -79147,26 +80178,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(CO3)3-3 ", - "symbol": "Pu(CO3)3-3", + "symbol": "Np(CO3)3-3", + "equation": "Np+3 + 3CO3-2 = Np(CO3)3-3", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+3", + "coefficient": -1 }, { - "symbol": "Pu(CO3)3-3", - "coefficient": 1, - "id": "substances/Pu(CO3)3-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(CO3)3-3", + "coefficient": 1 }, { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 } ], "limitsTP": { @@ -79261,26 +80292,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Cm(CO3)3-3 ", - "symbol": "Cm(CO3)3-3", + "symbol": "Pu(CO3)3-3", + "equation": "Pu+3 + 3CO3-2 = Pu(CO3)3-3", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu(CO3)3-3", + "coefficient": 1 }, { - "symbol": "Cm(CO3)3-3", - "coefficient": 1, - "id": "substances/Cm(CO3)3-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 } ], "limitsTP": { @@ -79334,9 +80365,6 @@ "logKr": { "values": [ 15 - ], - "errors": [ - 1 ] }, "drsm_heat_capacity_p": { @@ -79378,26 +80406,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Am(CO3)3-3 ", "symbol": "Am(CO3)3-3", + "equation": "Am+3 + 3CO3-2 = Am(CO3)3-3", "reactants": [ { "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "Am(CO3)3-3", - "coefficient": 1, - "id": "substances/Am(CO3)3-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 } ], "limitsTP": { @@ -79495,31 +80523,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "K3NpO2(CO3)2(s) ", "symbol": "K3NpO2(CO3)2(s)", + "equation": "3K+ + NpO2+ + 2CO3-2 = K3NpO2(CO3)2(s)", "reactants": [ - { - "symbol": "K+", - "coefficient": -3, - "id": "substances/K+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "K3NpO2(CO3)2(s)", - "coefficient": 1, - "id": "substances/K3NpO2(CO3)2(s);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "K+", + "coefficient": -3 }, { "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "K3NpO2(CO3)2(s)", + "coefficient": 1 } ], "limitsTP": { @@ -79617,31 +80644,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2CO3F2-2 ", "symbol": "UO2CO3F2-2", + "equation": "UO2+2 + CO3-2 + 2F- = UO2CO3F2-2", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 }, { "symbol": "UO2CO3F2-2", - "coefficient": 1, - "id": "substances/UO2CO3F2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 } ], "limitsTP": { @@ -79739,26 +80765,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpF2+2", "symbol": "NpF2+2", + "equation": "Np+4 + 2F- = NpF2+2", "reactants": [ { "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpF2+2", + "coefficient": 1 }, { - "symbol": "NpF2+2", - "coefficient": 1, - "id": "substances/NpF2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -2 } ], "limitsTP": { @@ -79856,31 +80882,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2CO3F3-3 ", "symbol": "UO2CO3F3-3", + "equation": "UO2+2 + CO3-2 + 3F- = UO2CO3F3-3", "reactants": [ - { - "symbol": "F-", - "coefficient": -3, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "UO2CO3F3-3", - "coefficient": 1, - "id": "substances/UO2CO3F3-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -3 }, { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -79978,26 +81003,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2SiO3@ ( + H2O = NpO2SiO2(OH)2 ) ", "symbol": "NpO2SiO3@", + "equation": "SiO3-2 + NpO2+2 = NpO2SiO3@", "reactants": [ { "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NpO2SiO3@", - "coefficient": 1, - "id": "substances/NpO2SiO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SiO3-2", + "coefficient": -1 }, { - "symbol": "SiO3-2", - "coefficient": -1, - "id": "substances/SiO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2SiO3@", + "coefficient": 1 } ], "limitsTP": { @@ -80092,26 +81117,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(CO3)2-2", "symbol": "NpO2(CO3)2-2", + "equation": "NpO2+2 + 2CO3-2 = NpO2(CO3)2-2", "reactants": [ { - "symbol": "NpO2(CO3)2-2", - "coefficient": 1, - "id": "substances/NpO2(CO3)2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(CO3)2-2", + "coefficient": 1 }, { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 } ], "limitsTP": { @@ -80209,26 +81234,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Am(CO3)1.5(a,h) ", "symbol": "Am(CO3)1.5(a,h)", + "equation": "Am+3 + 1.5CO3-2 = Am(CO3)1.5(a,h)", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -1.5, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 }, { "symbol": "Am(CO3)1.5(a,h)", - "coefficient": 1, - "id": "substances/Am(CO3)1.5(a,h);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1.5 } ], "limitsTP": { @@ -80326,26 +81351,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "EuF3(cr) crystalline", "symbol": "EuF3", + "equation": "Eu+3 + 3F- = EuF3", "reactants": [ { "symbol": "Eu+3", - "coefficient": -1, - "id": "substances/Eu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -3, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "EuF3", + "coefficient": 1 }, { - "symbol": "EuF3", - "coefficient": 1, - "id": "substances/EuF3;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -3 } ], "limitsTP": { @@ -80440,26 +81465,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pd(NH3)2+2", "symbol": "Pd(NH3)2+2", + "equation": "Pd+2 + 2NH3@ = Pd(NH3)2+2", "reactants": [ { - "symbol": "Pd+2", - "coefficient": -1, - "id": "substances/Pd+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NH3@", + "coefficient": -2 }, { - "symbol": "Pd(NH3)2+2", - "coefficient": 1, - "id": "substances/Pd(NH3)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pd+2", + "coefficient": -1 }, { - "symbol": "NH3@", - "coefficient": -2, - "id": "substances/NH3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pd(NH3)2+2", + "coefficient": 1 } ], "limitsTP": { @@ -80554,31 +81579,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmOHCO3(am,hyd) ", "symbol": "AmOHCO3(am,hyd)", + "equation": "Am+3 + CO3-2 + OH- = AmOHCO3(am,hyd)", "reactants": [ { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 }, { - "symbol": "OH-", - "coefficient": -1, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AmOHCO3(am,hyd)", + "coefficient": 1 }, { - "symbol": "AmOHCO3(am,hyd)", - "coefficient": 1, - "id": "substances/AmOHCO3(am,hyd);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "OH-", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 } ], "limitsTP": { @@ -80676,26 +81700,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThF3+ ", "symbol": "ThF3+", + "equation": "Th+4 + 3F- = ThF3+", "reactants": [ { "symbol": "F-", - "coefficient": -3, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "ThF3+", - "coefficient": 1, - "id": "substances/ThF3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ThF3+", + "coefficient": 1 } ], "limitsTP": { @@ -80793,36 +81817,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NaAm(CO3)2w5(cr)", "symbol": "NaAm(CO3)2w5(cr)", + "equation": "Am+3 + Na+ + 2CO3-2 + 5H2O@ = NaAm(CO3)2w5(cr)", "reactants": [ { - "symbol": "H2O@", - "coefficient": -5, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 }, { "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "NaAm(CO3)2w5(cr)", - "coefficient": 1, - "id": "substances/NaAm(CO3)2w5(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -5 }, { "symbol": "Na+", - "coefficient": -1, - "id": "substances/Na+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -80920,31 +81942,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "EuOHCO3(cr) crystalline", "symbol": "EuCO3OH(cr)", + "equation": "Eu+3 + CO3-2 + OH- = EuCO3OH(cr)", "reactants": [ { "symbol": "Eu+3", - "coefficient": -1, - "id": "substances/Eu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "EuCO3OH(cr)", - "coefficient": 1, - "id": "substances/EuCO3OH(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "OH-", - "coefficient": -1, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -81039,31 +82060,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(UO2)4(OH)7+", "symbol": "(UO2)4(OH)7+", + "equation": "7H+ + (UO2)4(OH)7+ = 4UO2+2 + 7H2O@", "reactants": [ - { - "symbol": "H+", - "coefficient": -7, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "UO2+2", - "coefficient": 4, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 4 }, { - "symbol": "H2O@", - "coefficient": 7, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": -7 }, { "symbol": "(UO2)4(OH)7+", - "coefficient": -1, - "id": "substances/(UO2)4(OH)7+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "H2O@", + "coefficient": 7 } ], "limitsTP": { @@ -81161,36 +82181,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmOHCO3w0.5(cr) ", "symbol": "AmOHCO3w0.5(cr)", + "equation": "Am+3 + CO3-2 + OH- + 0.5H2O@ = AmOHCO3w0.5(cr)", "reactants": [ { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "OH-", + "coefficient": -1 }, { "symbol": "AmOHCO3w0.5(cr)", - "coefficient": 1, - "id": "substances/AmOHCO3w0.5(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": -0.5, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Am+3", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -0.5 }, { - "symbol": "OH-", - "coefficient": -1, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -81288,31 +82306,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Nb2O5(cr) crystalline", "symbol": "Nb2O5(cr)", + "equation": "2NbO3- + 2H+ = H2O@ + Nb2O5(cr)", "reactants": [ - { - "symbol": "NbO3-", - "coefficient": -2, - "id": "substances/NbO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "H2O@", - "coefficient": 1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Nb2O5(cr)", - "coefficient": 1, - "id": "substances/Nb2O5(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "NbO3-", + "coefficient": -2 }, { "symbol": "H+", - "coefficient": -2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 + }, + { + "symbol": "Nb2O5(cr)", + "coefficient": 1 } ], "limitsTP": { @@ -81407,26 +82424,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuPO4(s,hyd) solid, hydrous", "symbol": "PuPO4", + "equation": "Pu+3 + PO4-3 = PuPO4", "reactants": [ { - "symbol": "PuPO4", - "coefficient": 1, - "id": "substances/PuPO4;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 }, { - "symbol": "PO4-3", - "coefficient": -1, - "id": "substances/PO4-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuPO4", + "coefficient": 1 }, { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PO4-3", + "coefficient": -1 } ], "limitsTP": { @@ -81524,26 +82541,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThF4 aq ", "symbol": "ThF4@", + "equation": "Th+4 + 4F- = ThF4@", "reactants": [ { - "symbol": "ThF4@", - "coefficient": 1, - "id": "substances/ThF4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -4, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ThF4@", + "coefficient": 1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -4 } ], "limitsTP": { @@ -81641,26 +82658,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pd(NH3)3+2", "symbol": "Pd(NH3)3+2", + "equation": "Pd+2 + 3NH3@ = Pd(NH3)3+2", "reactants": [ - { - "symbol": "Pd+2", - "coefficient": -1, - "id": "substances/Pd+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Pd(NH3)3+2", - "coefficient": 1, - "id": "substances/Pd(NH3)3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "NH3@", - "coefficient": -3, - "id": "substances/NH3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 + }, + { + "symbol": "Pd+2", + "coefficient": -1 } ], "limitsTP": { @@ -81755,31 +82772,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "MgUO2(CO3)3-2 ", "symbol": "MgUO2(CO3)3-2", + "equation": "Mg+2 + UO2+2 + 3CO3-2 = MgUO2(CO3)3-2", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "MgUO2(CO3)3-2", - "coefficient": 1, - "id": "substances/MgUO2(CO3)3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 }, { "symbol": "Mg+2", - "coefficient": -1, - "id": "substances/Mg+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -81877,31 +82893,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "K4NpO2(CO3)3(s) solid", "symbol": "K4NpO2(CO3)3", + "equation": "4K+ + NpO2+2 + 3CO3-2 = K4NpO2(CO3)3", "reactants": [ { - "symbol": "K+", - "coefficient": -4, - "id": "substances/K+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "K4NpO2(CO3)3", + "coefficient": 1 }, { - "symbol": "K4NpO2(CO3)3", - "coefficient": 1, - "id": "substances/K4NpO2(CO3)3;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 }, { - "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "K+", + "coefficient": -4 } ], "limitsTP": { @@ -81999,31 +83014,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "BaUO2(CO3)3-2 ", "symbol": "BaUO2(CO3)3-2", + "equation": "Ba+2 + UO2+2 + 3CO3-2 = BaUO2(CO3)3-2", "reactants": [ { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "Ba+2", - "coefficient": -1, - "id": "substances/Ba+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "BaUO2(CO3)3-2", - "coefficient": 1, - "id": "substances/BaUO2(CO3)3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 + }, + { + "symbol": "Ba+2", + "coefficient": -1 } ], "limitsTP": { @@ -82121,31 +83135,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(NH4)4NpO2(CO3)3(s) solid", "symbol": "AM4NpO2(CO3)3", + "equation": "NpO2+2 + 3CO3-2 + 4NH4+ = AM4NpO2(CO3)3", "reactants": [ - { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NH4+", - "coefficient": -4, - "id": "substances/NH4+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 }, { "symbol": "AM4NpO2(CO3)3", - "coefficient": 1, - "id": "substances/AM4NpO2(CO3)3;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "NH4+", + "coefficient": -4 } ], "limitsTP": { @@ -82243,31 +83256,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "SrUO2(CO3)3-2 ", "symbol": "SrUO2(CO3)3-2", + "equation": "Sr+2 + UO2+2 + 3CO3-2 = SrUO2(CO3)3-2", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "SrUO2(CO3)3-2", - "coefficient": 1, - "id": "substances/SrUO2(CO3)3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 }, { "symbol": "Sr+2", - "coefficient": -1, - "id": "substances/Sr+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -82365,31 +83377,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CaUO2(CO3)3-2 ", "symbol": "CaUO2(CO3)3-2", + "equation": "Ca+2 + UO2+2 + 3CO3-2 = CaUO2(CO3)3-2", "reactants": [ - { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Ca+2", - "coefficient": -1, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "CaUO2(CO3)3-2", - "coefficient": 1, - "id": "substances/CaUO2(CO3)3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "CO3-2", + "coefficient": -3 } ], "limitsTP": { @@ -82487,26 +83498,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UF5- ", "symbol": "UF5-", + "equation": "U+4 + 5F- = UF5-", "reactants": [ { "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "UF5-", - "coefficient": 1, - "id": "substances/UF5-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -5, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -5 } ], "limitsTP": { @@ -82604,31 +83615,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ca2UO2(CO3)3 aq. ", "symbol": "Ca2UO2(CO3)3@", + "equation": "2Ca+2 + UO2+2 + 3CO3-2 = Ca2UO2(CO3)3@", "reactants": [ { - "symbol": "Ca+2", - "coefficient": -2, - "id": "substances/Ca+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ca2UO2(CO3)3@", + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "Ca2UO2(CO3)3@", - "coefficient": 1, - "id": "substances/Ca2UO2(CO3)3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ca+2", + "coefficient": -2 }, { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -82726,26 +83736,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThF6-2 ", "symbol": "ThF6-2", + "equation": "Th+4 + 6F- = ThF6-2", "reactants": [ { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "ThF6-2", - "coefficient": 1, - "id": "substances/ThF6-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -6, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -6 } ], "limitsTP": { @@ -82843,31 +83853,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ba2UO2(CO3)3 aq. ", "symbol": "Ba2UO2(CO3)3@", + "equation": "2Ba+2 + UO2+2 + 3CO3-2 = Ba2UO2(CO3)3@", "reactants": [ { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ba+2", + "coefficient": -2 }, { - "symbol": "Ba+2", - "coefficient": -2, - "id": "substances/Ba+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "Ba2UO2(CO3)3@", - "coefficient": 1, - "id": "substances/Ba2UO2(CO3)3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 } ], "limitsTP": { @@ -82965,26 +83974,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UF6-2 ", "symbol": "UF6-2", + "equation": "U+4 + 6F- = UF6-2", "reactants": [ { "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -6, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UF6-2", + "coefficient": 1 }, { - "symbol": "UF6-2", - "coefficient": 1, - "id": "substances/UF6-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -6 } ], "limitsTP": { @@ -83082,26 +84091,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(HPO4)2(am,hyd) amorphous, hydrous", "symbol": "Pu(HPO4)2", + "equation": "Pu+4 + 2HPO4-2 = Pu(HPO4)2", "reactants": [ { - "symbol": "HPO4-2", - "coefficient": -2, - "id": "substances/HPO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu(HPO4)2", + "coefficient": 1 }, { - "symbol": "Pu(HPO4)2", - "coefficient": 1, - "id": "substances/Pu(HPO4)2;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "HPO4-2", + "coefficient": -2 }, { "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -83199,31 +84208,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(OH)2CO3 aq. ", "symbol": "Th(OH)2CO3@", + "equation": "Th+4 + CO3-2 + 2OH- = Th(OH)2CO3@", "reactants": [ { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "Th(OH)2CO3@", - "coefficient": 1, - "id": "substances/Th(OH)2CO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "OH-", - "coefficient": -2, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 + }, + { + "symbol": "Th+4", + "coefficient": -1 } ], "limitsTP": { @@ -83321,26 +84329,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(CO3)5-6", "symbol": "Th(CO3)5-6", + "equation": "Th+4 + 5CO3-2 = Th(CO3)5-6", "reactants": [ { "symbol": "CO3-2", - "coefficient": -5, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -5 }, { - "symbol": "Th(CO3)5-6", - "coefficient": 1, - "id": "substances/Th(CO3)5-6;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th(CO3)5-6", + "coefficient": 1 } ], "limitsTP": { @@ -83438,26 +84446,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThF4(cr,hyd) ", "symbol": "ThF4(cr,hyd)", + "equation": "Th+4 + 4F- = ThF4(cr,hyd)", "reactants": [ { - "symbol": "ThF4(cr,hyd)", - "coefficient": 1, - "id": "substances/ThF4(cr,hyd);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ThF4(cr,hyd)", + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -4, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 } ], "limitsTP": { @@ -83555,26 +84563,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pd(NH3)4+2", "symbol": "Pd(NH3)4+2", + "equation": "Pd+2 + 4NH3@ = Pd(NH3)4+2", "reactants": [ { - "symbol": "NH3@", - "coefficient": -4, - "id": "substances/NH3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pd+2", + "coefficient": -1 }, { "symbol": "Pd(NH3)4+2", - "coefficient": 1, - "id": "substances/Pd(NH3)4+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Pd+2", - "coefficient": -1, - "id": "substances/Pd+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NH3@", + "coefficient": -4 } ], "limitsTP": { @@ -83669,26 +84677,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrF5- ", "symbol": "ZrF5-", + "equation": "Zr+4 + 5F- = ZrF5-", "reactants": [ { - "symbol": "F-", - "coefficient": -5, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { "symbol": "ZrF5-", - "coefficient": 1, - "id": "substances/ZrF5-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -5 } ], "limitsTP": { @@ -83786,26 +84794,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Eu2(CO3)3(cr) crystalline", "symbol": "Eu2(CO3)3", + "equation": "2Eu+3 + 3CO3-2 = Eu2(CO3)3", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -3, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Eu+3", + "coefficient": -2 }, { "symbol": "Eu2(CO3)3", - "coefficient": 1, - "id": "substances/Eu2(CO3)3;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Eu+3", - "coefficient": -2, - "id": "substances/Eu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -3 } ], "limitsTP": { @@ -83900,31 +84908,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThOH(CO3)4-5 ", "symbol": "ThOH(CO3)4-5", + "equation": "Th+4 + 4CO3-2 + OH- = ThOH(CO3)4-5", "reactants": [ { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ThOH(CO3)4-5", + "coefficient": 1 }, { "symbol": "OH-", - "coefficient": -1, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "ThOH(CO3)4-5", - "coefficient": 1, - "id": "substances/ThOH(CO3)4-5;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { "symbol": "CO3-2", - "coefficient": -4, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 } ], "limitsTP": { @@ -84022,26 +85029,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(CO3)5-6", "symbol": "Pu(CO3)5-6", + "equation": "Pu+4 + 5CO3-2 = Pu(CO3)5-6", "reactants": [ - { - "symbol": "Pu(CO3)5-6", - "coefficient": 1, - "id": "substances/Pu(CO3)5-6;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "CO3-2", - "coefficient": -5, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -5 }, { "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "Pu(CO3)5-6", + "coefficient": 1 } ], "limitsTP": { @@ -84139,31 +85146,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(OH)2(CO3)2-2 ", "symbol": "Th(OH)2(CO3)2-2", + "equation": "Th+4 + 2CO3-2 + 2OH- = Th(OH)2(CO3)2-2", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th(OH)2(CO3)2-2", + "coefficient": 1 }, { "symbol": "OH-", - "coefficient": -2, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "Th(OH)2(CO3)2-2", - "coefficient": 1, - "id": "substances/Th(OH)2(CO3)2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -2 } ], "limitsTP": { @@ -84261,26 +85267,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(CO3)4-4", "symbol": "Pu(CO3)4-4", + "equation": "Pu+4 + 4CO3-2 = Pu(CO3)4-4", "reactants": [ { - "symbol": "Pu(CO3)4-4", - "coefficient": 1, - "id": "substances/Pu(CO3)4-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+4", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -4, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu(CO3)4-4", + "coefficient": 1 }, { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -4 } ], "limitsTP": { @@ -84378,26 +85384,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(CO3)5-6", "symbol": "Np(CO3)5-6", + "equation": "Np+4 + 5CO3-2 = Np(CO3)5-6", "reactants": [ { "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -5, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(CO3)5-6", + "coefficient": 1 }, { - "symbol": "Np(CO3)5-6", - "coefficient": 1, - "id": "substances/Np(CO3)5-6;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -5 } ], "limitsTP": { @@ -84495,26 +85501,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrF6-2 ", "symbol": "ZrF6-2", + "equation": "Zr+4 + 6F- = ZrF6-2", "reactants": [ { "symbol": "F-", - "coefficient": -6, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -6 }, { - "symbol": "ZrF6-2", - "coefficient": 1, - "id": "substances/ZrF6-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "ZrF6-2", + "coefficient": 1 } ], "limitsTP": { @@ -84612,31 +85618,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(OH)3CO3- ", "symbol": "Th(OH)3CO3-", + "equation": "Th+4 + CO3-2 + 3OH- = Th(OH)3CO3-", "reactants": [ { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 }, { "symbol": "Th(OH)3CO3-", - "coefficient": 1, - "id": "substances/Th(OH)3CO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "OH-", - "coefficient": -3, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 } ], "limitsTP": { @@ -84734,26 +85739,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(CO3)4-4", "symbol": "Np(CO3)4-4", + "equation": "Np+4 + 4CO3-2 = Np(CO3)4-4", "reactants": [ { - "symbol": "Np(CO3)4-4", - "coefficient": 1, - "id": "substances/Np(CO3)4-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -4, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(CO3)4-4", + "coefficient": 1 }, { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -4 } ], "limitsTP": { @@ -84851,31 +85856,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(OH)4CO3-2 ", "symbol": "Th(OH)4CO3-2", + "equation": "Th+4 + CO3-2 + 4OH- = Th(OH)4CO3-2", "reactants": [ - { - "symbol": "Th(OH)4CO3-2", - "coefficient": 1, - "id": "substances/Th(OH)4CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th(OH)4CO3-2", + "coefficient": 1 }, { "symbol": "OH-", - "coefficient": -4, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 + }, + { + "symbol": "Th+4", + "coefficient": -1 } ], "limitsTP": { @@ -84973,36 +85977,34 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Na6Th(CO3)5:12H2O(cr) ", "symbol": "Na6Th(CO3)5w12", + "equation": "6Na+ + Th+4 + 5CO3-2 + 12H2O@ = Na6Th(CO3)5w12", "reactants": [ { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -5 }, { - "symbol": "Na+", - "coefficient": -6, - "id": "substances/Na+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Na6Th(CO3)5w12", + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": -12, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Na+", + "coefficient": -6 }, { - "symbol": "Na6Th(CO3)5w12", - "coefficient": 1, - "id": "substances/Na6Th(CO3)5w12;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -12 }, { - "symbol": "CO3-2", - "coefficient": -5, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 } ], "limitsTP": { @@ -85100,26 +86102,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr(CO3)4-4 ", "symbol": "Zr(CO3)4-4", + "equation": "Zr+4 + 4CO3-2 = Zr(CO3)4-4", "reactants": [ { "symbol": "CO3-2", - "coefficient": -4, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 }, { - "symbol": "Zr(CO3)4-4", - "coefficient": 1, - "id": "substances/Zr(CO3)4-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr(CO3)4-4", + "coefficient": 1 } ], "limitsTP": { @@ -85217,26 +86219,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(NpO2)3(CO3)6-6", "symbol": "(NpO2)3(CO3)6-6", + "equation": "3NpO2+2 + 6CO3-2 = (NpO2)3(CO3)6-6", "reactants": [ { "symbol": "CO3-2", - "coefficient": -6, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -6 }, { - "symbol": "(NpO2)3(CO3)6-6", - "coefficient": 1, - "id": "substances/(NpO2)3(CO3)6-6;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+2", + "coefficient": -3 }, { - "symbol": "NpO2+2", - "coefficient": -3, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "(NpO2)3(CO3)6-6", + "coefficient": 1 } ], "limitsTP": { @@ -85334,31 +86336,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UL2PuL(CO3)6-6", "symbol": "UL2PuL(CO3)6-6", + "equation": "PuO2+2 + 2UO2+2 + 6CO3-2 = UL2PuL(CO3)6-6", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -6, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -2 }, { "symbol": "UL2PuL(CO3)6-6", - "coefficient": 1, - "id": "substances/UL2PuL(CO3)6-6;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": -2, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -6 }, { "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -85456,31 +86457,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UL2NpL(CO3)6-6", "symbol": "UL2NpL(CO3)6-6", + "equation": "NpO2+2 + 2UO2+2 + 6CO3-2 = UL2NpL(CO3)6-6", "reactants": [ { "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -6, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -2 }, { "symbol": "UL2NpL(CO3)6-6", - "coefficient": 1, - "id": "substances/UL2NpL(CO3)6-6;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": -2, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -6 } ], "limitsTP": { @@ -85578,26 +86578,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th3(PO4)4(s) ", "symbol": "Th3(PO4)4(s)", + "equation": "3Th+4 + 4PO4-3 = Th3(PO4)4(s)", "reactants": [ { - "symbol": "PO4-3", - "coefficient": -4, - "id": "substances/PO4-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -3 }, { "symbol": "Th3(PO4)4(s)", - "coefficient": 1, - "id": "substances/Th3(PO4)4(s);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Th+4", - "coefficient": -3, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PO4-3", + "coefficient": -4 } ], "limitsTP": { @@ -85695,26 +86695,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2F4-2 ", "symbol": "UO2F4-2", + "equation": "UO2+2 + 4F- = UO2F4-2", "reactants": [ { "symbol": "F-", - "coefficient": -4, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 }, { - "symbol": "UO2F4-2", - "coefficient": 1, - "id": "substances/UO2F4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2F4-2", + "coefficient": 1 } ], "limitsTP": { @@ -85812,26 +86812,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AlF6-3", "symbol": "AlF6-3", + "equation": "Al+3 + 6F- = AlF6-3", "reactants": [ { - "symbol": "F-", - "coefficient": -6, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AlF6-3", + "coefficient": 1 }, { - "symbol": "AlF6-3", - "coefficient": 1, - "id": "substances/AlF6-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -6 }, { "symbol": "Al+3", - "coefficient": -1, - "id": "substances/Al+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -85926,26 +86926,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UF3+ ", "symbol": "UF3+", + "equation": "U+4 + 3F- = UF3+", "reactants": [ { - "symbol": "UF3+", - "coefficient": 1, - "id": "substances/UF3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "U+4", + "coefficient": -1 }, { - "symbol": "F-", - "coefficient": -3, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UF3+", + "coefficient": 1 }, { - "symbol": "U+4", - "coefficient": -1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -3 } ], "limitsTP": { @@ -86043,26 +87043,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpF+3", "symbol": "NpF+3", + "equation": "Np+4 + F- = NpF+3", "reactants": [ { - "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpF+3", + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NpF+3", - "coefficient": 1, - "id": "substances/NpF+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np+4", + "coefficient": -1 } ], "limitsTP": { @@ -86160,26 +87160,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2F+ ", "symbol": "UO2F+", + "equation": "UO2+2 + F- = UO2F+", "reactants": [ { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "UO2F+", - "coefficient": 1, - "id": "substances/UO2F+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -86277,26 +87277,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2F2 aq. ", "symbol": "UO2F2@", + "equation": "UO2+2 + 2F- = UO2F2@", "reactants": [ { - "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "UO2F2@", - "coefficient": 1, - "id": "substances/UO2F2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -2 } ], "limitsTP": { @@ -86394,26 +87394,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2F3- ", "symbol": "UO2F3-", + "equation": "UO2+2 + 3F- = UO2F3-", "reactants": [ { - "symbol": "F-", - "coefficient": -3, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "UO2F3-", - "coefficient": 1, - "id": "substances/UO2F3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -3 } ], "limitsTP": { @@ -86511,26 +87511,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Rutherfordine", "symbol": "rutherfordine", + "equation": "UO2+2 + CO3-2 = rutherfordine", "reactants": [ { - "symbol": "rutherfordine", - "coefficient": 1, - "id": "substances/rutherfordine;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "rutherfordine", + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -86628,26 +87628,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2SCN+ ", "symbol": "UO2SCN+", + "equation": "UO2+2 + SCN- = UO2SCN+", "reactants": [ { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "SCN-", - "coefficient": -1, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2SCN+", + "coefficient": 1 }, { - "symbol": "UO2SCN+", - "coefficient": 1, - "id": "substances/UO2SCN+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -1 } ], "limitsTP": { @@ -86745,26 +87745,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "RaOH+", "symbol": "Ra(OH)+", + "equation": "Ra+2 + OH- = Ra(OH)+", "reactants": [ { - "symbol": "OH-", - "coefficient": -1, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ra(OH)+", + "coefficient": 1 }, { - "symbol": "Ra(OH)+", - "coefficient": 1, - "id": "substances/Ra(OH)+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "OH-", + "coefficient": -1 }, { "symbol": "Ra+2", - "coefficient": -1, - "id": "substances/Ra+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -86859,26 +87859,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2CO3 aq. ", "symbol": "UO2CO3@", + "equation": "UO2+2 + CO3-2 = UO2CO3@", "reactants": [ { - "symbol": "UO2CO3@", - "coefficient": 1, - "id": "substances/UO2CO3@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2CO3@", + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -86976,26 +87976,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "BaSeO3(cr) ", "symbol": "BaSeO3(cr)", + "equation": "Ba+2 + SeO3-2 = BaSeO3(cr)", "reactants": [ { - "symbol": "SeO3-2", - "coefficient": -1, - "id": "substances/SeO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ba+2", + "coefficient": -1 }, { "symbol": "BaSeO3(cr)", - "coefficient": 1, - "id": "substances/BaSeO3(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Ba+2", - "coefficient": -1, - "id": "substances/Ba+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SeO3-2", + "coefficient": -1 } ], "limitsTP": { @@ -87093,26 +88093,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiSO4 aq ", "symbol": "NiSO4@", + "equation": "Ni+2 + SO4-2 = NiSO4@", "reactants": [ { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "NiSO4@", - "coefficient": 1, - "id": "substances/NiSO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -87210,26 +88210,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(SCN)3- ", "symbol": "UO2(SCN)3-", + "equation": "UO2+2 + 3SCN- = UO2(SCN)3-", "reactants": [ { - "symbol": "SCN-", - "coefficient": -3, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2(SCN)3-", + "coefficient": 1 }, { - "symbol": "UO2(SCN)3-", - "coefficient": 1, - "id": "substances/UO2(SCN)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SCN-", + "coefficient": -3 }, { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -87327,26 +88327,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "SrSeO3(cr) ", "symbol": "SrSeO3(cr)", + "equation": "SeO3-2 + Sr+2 = SrSeO3(cr)", "reactants": [ { - "symbol": "Sr+2", - "coefficient": -1, - "id": "substances/Sr+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SeO3-2", + "coefficient": -1 }, { "symbol": "SrSeO3(cr)", - "coefficient": 1, - "id": "substances/SrSeO3(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "SeO3-2", - "coefficient": -1, - "id": "substances/SeO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Sr+2", + "coefficient": -1 } ], "limitsTP": { @@ -87444,26 +88444,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AlF5-2", "symbol": "AlF5-2", + "equation": "Al+3 + 5F- = AlF5-2", "reactants": [ { "symbol": "F-", - "coefficient": -5, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -5 }, { - "symbol": "AlF5-2", - "coefficient": 1, - "id": "substances/AlF5-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Al+3", + "coefficient": -1 }, { - "symbol": "Al+3", - "coefficient": -1, - "id": "substances/Al+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AlF5-2", + "coefficient": 1 } ], "limitsTP": { @@ -87558,26 +88558,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2HSiO3+ ( + H2O = UO2SiO(OH)3+ ) ", "symbol": "UO2HSiO3+", + "equation": "HSiO3- + UO2+2 = UO2HSiO3+", "reactants": [ { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 }, { "symbol": "UO2HSiO3+", - "coefficient": 1, - "id": "substances/UO2HSiO3+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 } ], "limitsTP": { @@ -87675,26 +88675,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(SCN)2 aq. ", "symbol": "UO2(SCN)2@", + "equation": "UO2+2 + 2SCN- = UO2(SCN)2@", "reactants": [ { "symbol": "SCN-", - "coefficient": -2, - "id": "substances/SCN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "UO2(SCN)2@", - "coefficient": 1, - "id": "substances/UO2(SCN)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2(SCN)2@", + "coefficient": 1 } ], "limitsTP": { @@ -87792,26 +88792,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuF+3", "symbol": "PuF+3", + "equation": "Pu+4 + F- = PuF+3", "reactants": [ { "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "PuF+3", - "coefficient": 1, - "id": "substances/PuF+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -87909,26 +88909,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiF+ ", "symbol": "NiF+", + "equation": "Ni+2 + F- = NiF+", "reactants": [ { - "symbol": "F-", - "coefficient": -1, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { - "symbol": "NiF+", - "coefficient": 1, - "id": "substances/NiF+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiF+", + "coefficient": 1 } ], "limitsTP": { @@ -88026,26 +89026,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuF2+2", "symbol": "PuF2+2", + "equation": "Pu+4 + 2F- = PuF2+2", "reactants": [ { - "symbol": "F-", - "coefficient": -2, - "id": "substances/F-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+4", + "coefficient": -1 }, { "symbol": "PuF2+2", - "coefficient": 1, - "id": "substances/PuF2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Pu+4", - "coefficient": -1, - "id": "substances/Pu+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "F-", + "coefficient": -2 } ], "limitsTP": { @@ -88143,31 +89143,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Witherite", "symbol": "witherite", + "equation": "Ba+2 + HCO3- = H+ + witherite", "reactants": [ - { - "symbol": "Ba+2", - "coefficient": -1, - "id": "substances/Ba+2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "witherite", - "coefficient": 1, - "id": "substances/witherite;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "Ba+2", + "coefficient": -1 }, { "symbol": "HCO3-", - "coefficient": -1, - "id": "substances/HCO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "witherite", + "coefficient": 1 } ], "limitsTP": { @@ -88262,26 +89261,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(SO4)2-", "symbol": "Pu(SO4)2-", + "equation": "Pu+3 + 2SO4-2 = Pu(SO4)2-", "reactants": [ { "symbol": "Pu(SO4)2-", - "coefficient": 1, - "id": "substances/Pu(SO4)2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "SO4-2", - "coefficient": -2, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -88379,26 +89378,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "EuHSiO3+2 ( + H2O = EuSiO(OH)3+2 )", "symbol": "EuHSiO3+2", + "equation": "Eu+3 + HSiO3- = EuHSiO3+2", "reactants": [ { - "symbol": "EuHSiO3+2", - "coefficient": 1, - "id": "substances/EuHSiO3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Eu+3", + "coefficient": -1 }, { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "EuHSiO3+2", + "coefficient": 1 }, { - "symbol": "Eu+3", - "coefficient": -1, - "id": "substances/Eu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 } ], "limitsTP": { @@ -88496,31 +89495,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Rhodochrosite(syn) synthetic", "symbol": "Rds-Syn", + "equation": "Mn+2 + HCO3- = H+ + Rds-Syn", "reactants": [ { - "symbol": "HCO3-", - "coefficient": -1, - "id": "substances/HCO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Mn+2", + "coefficient": -1 }, { - "symbol": "Mn+2", - "coefficient": -1, - "id": "substances/Mn+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HCO3-", + "coefficient": -1 }, { "symbol": "Rds-Syn", - "coefficient": 1, - "id": "substances/Rds-Syn;0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -88615,31 +89613,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "FeCO3(pr) precipitate", "symbol": "FeCO3(pr)", + "equation": "Fe+2 + HCO3- = H+ + FeCO3(pr)", "reactants": [ { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HCO3-", + "coefficient": -1 }, { "symbol": "FeCO3(pr)", - "coefficient": 1, - "id": "substances/FeCO3(pr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "HCO3-", - "coefficient": -1, - "id": "substances/HCO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { "symbol": "Fe+2", - "coefficient": -1, - "id": "substances/Fe+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -88734,26 +89731,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpHSiO3+2 ( + H2O = NpSiO(OH)3+2 ) ", "symbol": "NpHSiO3+2", + "equation": "Np+3 + HSiO3- = NpHSiO3+2", "reactants": [ { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpHSiO3+2", + "coefficient": 1 }, { - "symbol": "NpHSiO3+2", - "coefficient": 1, - "id": "substances/NpHSiO3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 }, { "symbol": "Np+3", - "coefficient": -1, - "id": "substances/Np+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -88851,26 +89848,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuHSiO3+2 ( + H2O = PuSiO(OH)3+2 ) ", "symbol": "PuHSiO3+2", + "equation": "Pu+3 + HSiO3- = PuHSiO3+2", "reactants": [ { - "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 }, { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Pu+3", + "coefficient": -1 }, { "symbol": "PuHSiO3+2", - "coefficient": 1, - "id": "substances/PuHSiO3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -88968,26 +89965,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AmHSiO3+2 ( + H2O = AmSiO(OH)3+2 ) ", "symbol": "AmHSiO3+2", + "equation": "Am+3 + HSiO3- = AmHSiO3+2", "reactants": [ - { - "symbol": "Am+3", - "coefficient": -1, - "id": "substances/Am+3;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "AmHSiO3+2", - "coefficient": 1, - "id": "substances/AmHSiO3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "Am+3", + "coefficient": -1 } ], "limitsTP": { @@ -89085,26 +90082,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CmHSiO3+2 ( + H2O = CmSiO(OH)3+2 ) ", "symbol": "CmHSiO3+2", + "equation": "Cm+3 + HSiO3- = CmHSiO3+2", "reactants": [ { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Cm+3", + "coefficient": -1 }, { "symbol": "CmHSiO3+2", - "coefficient": 1, - "id": "substances/CmHSiO3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Cm+3", - "coefficient": -1, - "id": "substances/Cm+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 } ], "limitsTP": { @@ -89202,26 +90199,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2SO4 aq", "symbol": "PuO2(SO4)@", + "equation": "PuO2+2 + SO4-2 = PuO2(SO4)@", "reactants": [ { "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2(SO4)@", + "coefficient": 1 }, { - "symbol": "PuO2(SO4)@", - "coefficient": 1, - "id": "substances/PuO2(SO4)@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -89319,31 +90316,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr(HPO4)2w1(cr) ", "symbol": "Zr(HPO4)2w1(cr)", + "equation": "Zr+4 + 2H3PO4@ + H2O@ = Zr(HPO4)2w1(cr)", "reactants": [ { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H3PO4@", + "coefficient": -2 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Zr(HPO4)2w1(cr)", + "coefficient": 1 }, { - "symbol": "Zr(HPO4)2w1(cr)", - "coefficient": 1, - "id": "substances/Zr(HPO4)2w1(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { - "symbol": "H3PO4@", - "coefficient": -2, - "id": "substances/H3PO4@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 } ], "limitsTP": { @@ -89441,26 +90437,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2SO4 aq", "symbol": "NpO2(SO4)@", + "equation": "NpO2+2 + SO4-2 = NpO2(SO4)@", "reactants": [ { "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(SO4)@", + "coefficient": 1 }, { - "symbol": "NpO2(SO4)@", - "coefficient": 1, - "id": "substances/NpO2(SO4)@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -89558,26 +90554,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiCO3(cr) ", "symbol": "NiCO3(cr)", + "equation": "Ni+2 + CO3-2 = NiCO3(cr)", "reactants": [ { - "symbol": "CO3-2", - "coefficient": -1, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiCO3(cr)", + "coefficient": 1 }, { - "symbol": "NiCO3(cr)", - "coefficient": 1, - "id": "substances/NiCO3(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "CO3-2", + "coefficient": -1 }, { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -89675,26 +90671,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Pu(SO4)+ ", "symbol": "Pu(SO4)+", + "equation": "Pu+3 + SO4-2 = Pu(SO4)+", "reactants": [ - { - "symbol": "Pu(SO4)+", - "coefficient": 1, - "id": "substances/Pu(SO4)+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "Pu+3", - "coefficient": -1, - "id": "substances/Pu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "Pu(SO4)+", + "coefficient": 1 } ], "limitsTP": { @@ -89792,26 +90788,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2(CO3)2-2 ", "symbol": "UO2(CO3)2-2", + "equation": "UO2+2 + 2CO3-2 = UO2(CO3)2-2", "reactants": [ - { - "symbol": "UO2(CO3)2-2", - "coefficient": 1, - "id": "substances/UO2(CO3)2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "CO3-2", - "coefficient": -2, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "UO2(CO3)2-2", + "coefficient": 1 } ], "limitsTP": { @@ -89909,26 +90905,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "U(CO3)5-6", "symbol": "U(CO3)5-6", + "equation": "U(CO3)5-6 = U+4 + 5CO3-2", "reactants": [ { "symbol": "CO3-2", - "coefficient": 5, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 5 }, { - "symbol": "U(CO3)5-6", - "coefficient": -1, - "id": "substances/U(CO3)5-6;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "U+4", + "coefficient": 1 }, { - "symbol": "U+4", - "coefficient": 1, - "id": "substances/U+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "U(CO3)5-6", + "coefficient": -1 } ], "limitsTP": { @@ -90026,26 +91022,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThSO4+2 ", "symbol": "ThSO4+2", + "equation": "Th+4 + SO4-2 = ThSO4+2", "reactants": [ { - "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { "symbol": "ThSO4+2", - "coefficient": 1, - "id": "substances/ThSO4+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -1 } ], "limitsTP": { @@ -90143,26 +91139,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2SO4-", "symbol": "NpO2(SO4)-", + "equation": "NpO2+ + SO4-2 = NpO2(SO4)-", "reactants": [ { - "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(SO4)-", + "coefficient": 1 }, { "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NpO2(SO4)-", - "coefficient": 1, - "id": "substances/NpO2(SO4)-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2+", + "coefficient": -1 } ], "limitsTP": { @@ -90260,26 +91256,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(SO4)2-2", "symbol": "NpO2(SO4)2-2", + "equation": "NpO2+2 + 2SO4-2 = NpO2(SO4)2-2", "reactants": [ { "symbol": "NpO2+2", - "coefficient": -1, - "id": "substances/NpO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "SO4-2", - "coefficient": -2, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(SO4)2-2", + "coefficient": 1 }, { - "symbol": "NpO2(SO4)2-2", - "coefficient": 1, - "id": "substances/NpO2(SO4)2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -2 } ], "limitsTP": { @@ -90377,31 +91373,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2OH+", "symbol": "PuO2(OH)+", + "equation": "PuO2+2 + H2O@ = H+ + PuO2(OH)+", "reactants": [ { - "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2(OH)+", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "PuO2(OH)+", - "coefficient": 1, - "id": "substances/PuO2(OH)+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2+2", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -90499,31 +91494,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "TcCO3(OH)2 aq ", "symbol": "TcCO3(OH)2@", + "equation": "TcO(OH)2@ + HCO3- = OH- + TcCO3(OH)2@", "reactants": [ { "symbol": "HCO3-", - "coefficient": -1, - "id": "substances/HCO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, - { - "symbol": "TcO(OH)2@", - "coefficient": -1, - "id": "substances/TcO(OH)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "TcCO3(OH)2@", - "coefficient": 1, - "id": "substances/TcCO3(OH)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "OH-", - "coefficient": 1, - "id": "substances/OH-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "TcO(OH)2@", + "coefficient": -1 } ], "limitsTP": { @@ -90621,26 +91615,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpSO4+2", "symbol": "Np(SO4)+2", + "equation": "Np+4 + SO4-2 = Np(SO4)+2", "reactants": [ { "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "Np(SO4)+2", - "coefficient": 1, - "id": "substances/Np(SO4)+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -90738,26 +91732,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiP2O7-2 ", "symbol": "NiP2O7-2", + "equation": "P2O7-4 + Ni+2 = NiP2O7-2", "reactants": [ { "symbol": "NiP2O7-2", - "coefficient": 1, - "id": "substances/NiP2O7-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "P2O7-4", - "coefficient": -1, - "id": "substances/P2O7-4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -90855,26 +91849,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ZrSO4+2 ", "symbol": "ZrSO4+2", + "equation": "Zr+4 + SO4-2 = ZrSO4+2", "reactants": [ { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -1 }, { - "symbol": "SO4-2", - "coefficient": -1, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 }, { "symbol": "ZrSO4+2", - "coefficient": 1, - "id": "substances/ZrSO4+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 } ], "limitsTP": { @@ -90972,26 +91966,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(SO4)2 aq ", "symbol": "Th(SO4)2@", + "equation": "Th+4 + 2SO4-2 = Th(SO4)2@", "reactants": [ { - "symbol": "SO4-2", - "coefficient": -2, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { "symbol": "Th(SO4)2@", - "coefficient": 1, - "id": "substances/Th(SO4)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -2 } ], "limitsTP": { @@ -91089,26 +92083,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "AlHSiO3+2 (+ H2O = AlSiO(OH)3+2)", "symbol": "AlHSiO3+2", + "equation": "Al+3 + HSiO3- = AlHSiO3+2", "reactants": [ { "symbol": "Al+3", - "coefficient": -1, - "id": "substances/Al+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "HSiO3-", - "coefficient": -1, - "id": "substances/HSiO3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "AlHSiO3+2", + "coefficient": 1 }, { - "symbol": "AlHSiO3+2", - "coefficient": 1, - "id": "substances/AlHSiO3+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "HSiO3-", + "coefficient": -1 } ], "limitsTP": { @@ -91206,31 +92200,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2OH(am,fr) amorphous, fresh", "symbol": "NpO2OH(am,fr)", + "equation": "NpO2+ + H2O@ = H+ + NpO2OH(am,fr)", "reactants": [ { "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { "symbol": "NpO2OH(am,fr)", - "coefficient": 1, - "id": "substances/NpO2OH(am,fr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -91328,31 +92321,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2OH(am,ag) amorphous, aged", "symbol": "NpO2OH(am,ag)", + "equation": "NpO2+ + H2O@ = H+ + NpO2OH(am,ag)", "reactants": [ - { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" - }, { "symbol": "NpO2OH(am,ag)", - "coefficient": 1, - "id": "substances/NpO2OH(am,ag);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "H+", + "coefficient": 1 } ], "limitsTP": { @@ -91450,26 +92442,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "PuO2(SO4)2-2", "symbol": "PuO2(SO4)2-2", + "equation": "PuO2+2 + 2SO4-2 = PuO2(SO4)2-2", "reactants": [ { - "symbol": "SO4-2", - "coefficient": -2, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "PuO2(SO4)2-2", + "coefficient": 1 }, { - "symbol": "PuO2(SO4)2-2", - "coefficient": 1, - "id": "substances/PuO2(SO4)2-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -2 }, { "symbol": "PuO2+2", - "coefficient": -1, - "id": "substances/PuO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -91567,31 +92559,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "UO2OH+ ", "symbol": "UO2OH+", + "equation": "UO2+2 + H2O@ = H+ + UO2OH+", "reactants": [ { "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "UO2OH+", - "coefficient": 1, - "id": "substances/UO2OH+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2OH+", + "coefficient": 1 } ], "limitsTP": { @@ -91689,26 +92680,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "CN- ", "symbol": "CN-", + "equation": "HCN@ = H+ + CN-", "reactants": [ { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "CN-", + "coefficient": 1 }, { - "symbol": "CN-", - "coefficient": 1, - "id": "substances/CN-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { "symbol": "HCN@", - "coefficient": -1, - "id": "substances/HCN@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -91803,31 +92794,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "ThOH+3", "symbol": "Th(OH)+3", + "equation": "Th+4 + H2O@ = H+ + Th(OH)+3", "reactants": [ { "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "Th(OH)+3", - "coefficient": 1, - "id": "substances/Th(OH)+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th(OH)+3", + "coefficient": 1 } ], "limitsTP": { @@ -91925,31 +92915,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni2OH+3 ", "symbol": "Ni2OH+3", + "equation": "2Ni+2 + H2O@ = H+ + Ni2OH+3", "reactants": [ { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -2 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni2OH+3", + "coefficient": 1 }, { - "symbol": "Ni+2", - "coefficient": -2, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "Ni2OH+3", - "coefficient": 1, - "id": "substances/Ni2OH+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -92047,26 +93036,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiHP2O7- ", "symbol": "NiHP2O7-", + "equation": "HP2O7-3 + Ni+2 = NiHP2O7-", "reactants": [ { "symbol": "NiHP2O7-", - "coefficient": 1, - "id": "substances/NiHP2O7-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { "symbol": "HP2O7-3", - "coefficient": -1, - "id": "substances/HP2O7-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 } ], "limitsTP": { @@ -92164,31 +93153,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni3(AsO4)2w8(s) ", "symbol": "Ni3(AsO4)2w8(s)", + "equation": "2AsO4-3 + 3Ni+2 + 8H2O@ = Ni3(AsO4)2w8(s)", "reactants": [ { "symbol": "H2O@", - "coefficient": -8, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -8 }, { - "symbol": "Ni3(AsO4)2w8(s)", - "coefficient": 1, - "id": "substances/Ni3(AsO4)2w8(s);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "AsO4-3", + "coefficient": -2 }, { "symbol": "Ni+2", - "coefficient": -3, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "AsO4-3", - "coefficient": -2, - "id": "substances/AsO4-3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni3(AsO4)2w8(s)", + "coefficient": 1 } ], "limitsTP": { @@ -92286,31 +93274,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiOH+ ", "symbol": "NiOH+", + "equation": "Ni+2 + H2O@ = H+ + NiOH+", "reactants": [ { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NiOH+", + "coefficient": 1 }, { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { - "symbol": "NiOH+", - "coefficient": 1, - "id": "substances/NiOH+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 } ], "limitsTP": { @@ -92408,26 +93395,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Np(SO4)2 aq", "symbol": "Np(SO4)2@", + "equation": "Np+4 + 2SO4-2 = Np(SO4)2@", "reactants": [ { "symbol": "Np+4", - "coefficient": -1, - "id": "substances/Np+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "SO4-2", - "coefficient": -2, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Np(SO4)2@", + "coefficient": 1 }, { - "symbol": "Np(SO4)2@", - "coefficient": 1, - "id": "substances/Np(SO4)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "SO4-2", + "coefficient": -2 } ], "limitsTP": { @@ -92525,31 +93512,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Fe2(OH)2+4", "symbol": "Fe2(OH)2+4", + "equation": "2Fe+3 + 2H2O@ = 2H+ + Fe2(OH)2+4", "reactants": [ { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Fe2(OH)2+4", + "coefficient": 1 }, { - "symbol": "Fe+3", - "coefficient": -2, - "id": "substances/Fe+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Fe+3", + "coefficient": -2 }, { - "symbol": "Fe2(OH)2+4", - "coefficient": 1, - "id": "substances/Fe2(OH)2+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 } ], "limitsTP": { @@ -92644,31 +93630,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Metaschoepite ", "symbol": "metaschoepite", + "equation": "UO2+2 + 3H2O@ = 2H+ + metaschoepite", "reactants": [ { "symbol": "UO2+2", - "coefficient": -1, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "metaschoepite", - "coefficient": 1, - "id": "substances/metaschoepite;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "metaschoepite", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 } ], "limitsTP": { @@ -92766,31 +93751,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th2(OH)2+6 ", "symbol": "Th2(OH)2+6", + "equation": "2Th+4 + 2H2O@ = 2H+ + Th2(OH)2+6", "reactants": [ - { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Th+4", - "coefficient": -2, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "Th2(OH)2+6", - "coefficient": 1, - "id": "substances/Th2(OH)2+6;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "H2O@", + "coefficient": -2 } ], "limitsTP": { @@ -92888,31 +93872,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Fe3(OH)4+5", "symbol": "Fe3(OH)4+5", + "equation": "3Fe+3 + 4H2O@ = 4H+ + Fe3(OH)4+5", "reactants": [ - { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Fe+3", - "coefficient": -3, - "id": "substances/Fe+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -3 }, { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { "symbol": "Fe3(OH)4+5", - "coefficient": 1, - "id": "substances/Fe3(OH)4+5;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "H2O@", + "coefficient": -4 } ], "limitsTP": { @@ -93007,26 +93990,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "(UO2)3(CO3)6-6", "symbol": "(UO2)3(CO3)6-6", + "equation": "(UO2)3(CO3)6-6 = 3UO2+2 + 6CO3-2", "reactants": [ { "symbol": "CO3-2", - "coefficient": 6, - "id": "substances/CO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 6 }, { - "symbol": "(UO2)3(CO3)6-6", - "coefficient": -1, - "id": "substances/(UO2)3(CO3)6-6;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "UO2+2", + "coefficient": 3 }, { - "symbol": "UO2+2", - "coefficient": 3, - "id": "substances/UO2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "(UO2)3(CO3)6-6", + "coefficient": -1 } ], "limitsTP": { @@ -93124,31 +94107,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(OH) aq", "symbol": "NpO2(OH)@", + "equation": "NpO2+ + H2O@ = H+ + NpO2(OH)@", "reactants": [ { "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "NpO2(OH)@", - "coefficient": 1, - "id": "substances/NpO2(OH)@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "NpO2(OH)@", + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 1, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -93246,26 +94228,26 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr(SO4)2 aq. ", "symbol": "Zr(SO4)2@", + "equation": "Zr+4 + 2SO4-2 = Zr(SO4)2@", "reactants": [ { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr(SO4)2@", + "coefficient": 1 }, { "symbol": "SO4-2", - "coefficient": -2, - "id": "substances/SO4-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "Zr(SO4)2@", - "coefficient": 1, - "id": "substances/Zr(SO4)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 } ], "limitsTP": { @@ -93363,31 +94345,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "SiO3-2 ( + H2O = SiO2(OH)2-2 )", "symbol": "SiO3-2", + "equation": "SiO2@ + H2O@ = 2H+ + SiO3-2", "reactants": [ - { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "SiO2@", - "coefficient": -1, - "id": "substances/SiO2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "SiO3-2", - "coefficient": 1, - "id": "substances/SiO3-2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "H2O@", + "coefficient": -1 } ], "limitsTP": { @@ -93485,31 +94466,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Baddeleyite ZrO2(cr) ", "symbol": "Baddeleyite", + "equation": "Zr+4 + 2H2O@ = 4H+ + Baddeleyite", "reactants": [ { - "symbol": "Zr+4", - "coefficient": -1, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Baddeleyite", + "coefficient": 1 }, { - "symbol": "Baddeleyite", - "coefficient": 1, - "id": "substances/Baddeleyite;0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Zr+4", + "coefficient": -1 } ], "limitsTP": { @@ -93607,31 +94587,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(OH)2(cr,beta)", "symbol": "Ni(OH)2(cr,beta)", + "equation": "Ni+2 + 2H2O@ = 2H+ + Ni(OH)2(cr,beta)", "reactants": [ { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { "symbol": "Ni(OH)2(cr,beta)", - "coefficient": 1, - "id": "substances/Ni(OH)2(cr,beta);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 } ], "limitsTP": { @@ -93729,31 +94708,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th(OH)2+2 ", "symbol": "Th(OH)2+2", + "equation": "Th+4 + 2H2O@ = 2H+ + Th(OH)2+2", "reactants": [ { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -1 }, { - "symbol": "Th(OH)2+2", - "coefficient": 1, - "id": "substances/Th(OH)2+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 }, { - "symbol": "Th+4", - "coefficient": -1, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th(OH)2+2", + "coefficient": 1 } ], "limitsTP": { @@ -93851,31 +94829,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(OH)2 aq. ", "symbol": "Ni(OH)2@", + "equation": "Ni+2 + 2H2O@ = 2H+ + Ni(OH)2@", "reactants": [ { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni(OH)2@", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -2 }, { - "symbol": "Ni(OH)2@", - "coefficient": 1, - "id": "substances/Ni(OH)2@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 }, { "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 2 } ], "limitsTP": { @@ -93970,31 +94947,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NiO(cr) ", "symbol": "NiO(cr)", + "equation": "Ni+2 + H2O@ = 2H+ + NiO(cr)", "reactants": [ - { - "symbol": "H2O@", - "coefficient": -1, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" - }, { "symbol": "NiO(cr)", - "coefficient": 1, - "id": "substances/NiO(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -1 }, { "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -1 + }, + { + "symbol": "H+", + "coefficient": 2 } ], "limitsTP": { @@ -94092,31 +95068,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "NpO2(OH)2-", "symbol": "NpO2(OH)2-", + "equation": "NpO2+ + 2H2O@ = 2H+ + NpO2(OH)2-", "reactants": [ { - "symbol": "H+", - "coefficient": 2, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "NpO2(OH)2-", + "coefficient": 1 }, { - "symbol": "NpO2+", - "coefficient": -1, - "id": "substances/NpO2+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -2 }, { - "symbol": "H2O@", - "coefficient": -2, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "NpO2+", + "coefficient": -1 }, { - "symbol": "NpO2(OH)2-", - "coefficient": 1, - "id": "substances/NpO2(OH)2-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 2 } ], "limitsTP": { @@ -94214,31 +95189,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni(OH)3- ", "symbol": "Ni(OH)3-", + "equation": "Ni+2 + 3H2O@ = 3H+ + Ni(OH)3-", "reactants": [ { - "symbol": "Ni+2", - "coefficient": -1, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Ni(OH)3-", + "coefficient": 1 }, { - "symbol": "Ni(OH)3-", - "coefficient": 1, - "id": "substances/Ni(OH)3-;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -1 } ], "limitsTP": { @@ -94336,31 +95310,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Eu(OH)3(cr) crystalline", "symbol": "Eu(OH)3(cr)", + "equation": "Eu+3 + 3H2O@ = 3H+ + Eu(OH)3(cr)", "reactants": [ { - "symbol": "Eu+3", - "coefficient": -1, - "id": "substances/Eu+3;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Eu(OH)3(cr)", + "coefficient": 1 }, { - "symbol": "H2O@", - "coefficient": -3, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Eu+3", + "coefficient": -1 }, { - "symbol": "Eu(OH)3(cr)", - "coefficient": 1, - "id": "substances/Eu(OH)3(cr);0:SC_COMPONENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 3 }, { - "symbol": "H+", - "coefficient": 3, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -3 } ], "limitsTP": { @@ -94455,31 +95428,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Ni4(OH)4+4 ", "symbol": "Ni4(OH)4+4", + "equation": "4Ni+2 + 4H2O@ = 4H+ + Ni4(OH)4+4", "reactants": [ { - "symbol": "H2O@", - "coefficient": -4, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "Ni+2", + "coefficient": -4 }, { - "symbol": "H+", - "coefficient": 4, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Ni4(OH)4+4", + "coefficient": 1 }, { - "symbol": "Ni+2", - "coefficient": -4, - "id": "substances/Ni+2;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 4 }, { - "symbol": "Ni4(OH)4+4", - "coefficient": 1, - "id": "substances/Ni4(OH)4+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -4 } ], "limitsTP": { @@ -94577,31 +95549,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th4(OH)8+8 ", "symbol": "Th4(OH)8+8", + "equation": "4Th+4 + 8H2O@ = 8H+ + Th4(OH)8+8", "reactants": [ { "symbol": "H+", - "coefficient": 8, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 8 }, { - "symbol": "Th+4", - "coefficient": -4, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th4(OH)8+8", + "coefficient": 1 }, { "symbol": "H2O@", - "coefficient": -8, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "coefficient": -8 }, { - "symbol": "Th4(OH)8+8", - "coefficient": 1, - "id": "substances/Th4(OH)8+8;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "Th+4", + "coefficient": -4 } ], "limitsTP": { @@ -94699,31 +95670,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Zr4(OH)16 ", "symbol": "Zr4(OH)16@", + "equation": "4Zr+4 + 16H2O@ = 16H+ + Zr4(OH)16@", "reactants": [ - { - "symbol": "H+", - "coefficient": 16, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" - }, { "symbol": "Zr+4", - "coefficient": -4, - "id": "substances/Zr+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -4 }, { - "symbol": "H2O@", - "coefficient": -16, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 16 }, { "symbol": "Zr4(OH)16@", - "coefficient": 1, - "id": "substances/Zr4(OH)16@;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 + }, + { + "symbol": "H2O@", + "coefficient": -16 } ], "limitsTP": { @@ -94821,31 +95791,30 @@ "units": [ "J/bar" ] - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { - "name": "Th6(OH)15+9", "symbol": "Th6(OH)15+9", + "equation": "6Th+4 + 15H2O@ = 15H+ + Th6(OH)15+9", "reactants": [ { "symbol": "Th+4", - "coefficient": -6, - "id": "substances/Th+4;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": -6 }, { - "symbol": "H2O@", - "coefficient": -15, - "id": "substances/H2O@;3:SC_AQSOLVENT;15:PSI_NAGRA" + "symbol": "H+", + "coefficient": 15 }, { "symbol": "Th6(OH)15+9", - "coefficient": 1, - "id": "substances/Th6(OH)15+9;2:SC_AQSOLUTE;15:PSI_NAGRA" + "coefficient": 1 }, { - "symbol": "H+", - "coefficient": 15, - "id": "substances/H+;2:SC_AQSOLUTE;15:PSI_NAGRA" + "symbol": "H2O@", + "coefficient": -15 } ], "limitsTP": { @@ -94943,8 +95912,13 @@ "units": [ "J/bar" ] - } - }, + }, + "datasources": [ + "PSI-Nagra-12-07" + ] + } + ], + "elements": [ { "symbol": "Zz", "class_": { @@ -94961,7 +95935,10 @@ 0 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "H", @@ -94979,7 +95956,10 @@ 1.00794994831085 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Li", @@ -94997,7 +95977,10 @@ 6.94099998474121 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "B", @@ -95015,7 +95998,10 @@ 10.8120002746582 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "C", @@ -95033,7 +96019,10 @@ 12.0108003616333 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "N", @@ -95051,7 +96040,10 @@ 14.0066995620728 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "O", @@ -95069,7 +96061,10 @@ 15.999400138855 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "F", @@ -95087,7 +96082,10 @@ 18.9983997344971 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Na", @@ -95105,7 +96103,10 @@ 22.9897994995117 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Mg", @@ -95123,7 +96124,10 @@ 24.3050003051758 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Al", @@ -95141,7 +96145,10 @@ 26.9815406799316 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Si", @@ -95159,7 +96166,10 @@ 28.0855007171631 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "P", @@ -95177,7 +96187,10 @@ 30.9737606048584 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "S", @@ -95195,7 +96208,10 @@ 32.0670013427734 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Cl", @@ -95213,7 +96229,10 @@ 35.4529991149902 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "K", @@ -95231,7 +96250,10 @@ 39.0983009338379 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Ca", @@ -95249,7 +96271,10 @@ 40.0779991149902 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Mn", @@ -95267,7 +96292,10 @@ 54.9379997253418 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Fe", @@ -95285,7 +96313,10 @@ 55.8450012207031 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Ni", @@ -95303,7 +96334,10 @@ 58.693000793457 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "As", @@ -95321,7 +96355,10 @@ 74.9215927124023 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Se", @@ -95339,7 +96376,10 @@ 78.9599990844727 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Br", @@ -95357,7 +96397,10 @@ 79.9039993286133 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Sr", @@ -95375,7 +96418,10 @@ 87.620002746582 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Zr", @@ -95393,7 +96439,10 @@ 91.2239990234375 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Nb", @@ -95411,7 +96460,10 @@ 92.9059982299805 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Mo", @@ -95429,7 +96481,10 @@ 95.9399871826172 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Tc", @@ -95447,7 +96502,10 @@ 97.9069976806641 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Pd", @@ -95465,7 +96523,10 @@ 106.419998168945 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Sn", @@ -95483,7 +96544,10 @@ 118.710998535156 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "I", @@ -95501,7 +96565,10 @@ 126.903999328613 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Cs", @@ -95519,7 +96586,10 @@ 132.905395507812 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Ba", @@ -95537,7 +96607,10 @@ 137.328002929688 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Eu", @@ -95555,7 +96628,10 @@ 151.964004516602 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Ra", @@ -95573,7 +96649,10 @@ 226.024993896484 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Th", @@ -95591,7 +96670,10 @@ 232.038101196289 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Np", @@ -95609,7 +96691,10 @@ 237.048202514648 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "U", @@ -95627,7 +96712,10 @@ 238.028900146484 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Am", @@ -95645,7 +96733,10 @@ 243.061004638672 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Pu", @@ -95663,7 +96754,10 @@ 244.063995361328 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] }, { "symbol": "Cm", @@ -95681,6 +96775,10 @@ 247 ], "name": "M0i" - } + }, + "datasources": [ + "PSI-Nagra-12-07" + ] } - ] \ No newline at end of file + ] +} \ No newline at end of file diff --git a/Resources/databases/slop98-organic-thermofun.json b/Resources/databases/slop98-organic-thermofun.json new file mode 100644 index 00000000..36b98917 --- /dev/null +++ b/Resources/databases/slop98-organic-thermofun.json @@ -0,0 +1,54415 @@ +{ + "thermodataset": "slop98-organic", + "datasources": [ + "db.thermohub.org", + "[1998SHO/EA]" + ], + "date": "10.12.2019 14:02:17", + "substances": [ + { + "name": "Water HGK", + "symbol": "H2O@", + 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"datasources": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "Th", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 51.7999992370605 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 232.038101196289 + ], + "name": "M0i" + }, + "datasources": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "U", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 50.2000007629395 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 238.028900146484 + ], + "name": "M0i" + }, + "datasources": [ + "[1998SHO/EA]" + ] + } + ] +} \ No newline at end of file From 364995864402c37707bc719a7439d2b626100280 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 11 Dec 2019 13:46:31 +0100 Subject: [PATCH 052/190] fix overloaded functions --- ThermoFun/Database.cpp | 2 +- ThermoFun/Database.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 8d7d4e48..93ab9608 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -317,7 +317,7 @@ Database::Database(std::string filename) : pimpl(new Impl(filename)) {} -Database::Database(vector jsonRecords, std::string _label ) +Database::Database(vector jsonRecords, std::string _label="unknown label") : pimpl(new Impl(jsonRecords, _label)) {} diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index eb2a1c8a..740cdf3a 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -40,7 +40,7 @@ class Database * @param _label, oprional, (element, substance, reactions), * used when the vector of records are of one type and do not contain themselves the key "_label" */ - Database(std::vector jsonRecords, std::string _label="unknown label"); + Database(std::vector jsonRecords, std::string _label); /// Assign a Database instance to this instance auto operator=(Database other) -> Database&; From e1f90090d070f52f2548fdf109abbbf6b50d3d79 Mon Sep 17 00:00:00 2001 From: Geroge Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Wed, 11 Dec 2019 13:55:50 +0100 Subject: [PATCH 053/190] temporarily disabling python bindings --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 7af58f3b..a7707b9f 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -20,7 +20,7 @@ include(CondaAware) option(TFUN_BUILD_SHARED_LIBS "Build shared libraries." ON) option(TFUN_BUILD_STATIC_LIBS "Build static libraries." ON) #option(TFUN_BUILD_TESTS "Build tests." OFF) -option(TFUN_BUILD_PYTHON "Build the python wrappers and python package thermofun." ON) +option(TFUN_BUILD_PYTHON "Build the python wrappers and python package thermofun." OFF) # Modify the TFUN_BUILD_* variables accordingly to BUILD_ALL if(TFUN_BUILD_ALL MATCHES ON) From 35855219ae548eac7cdedc29bcd5541b4056badd Mon Sep 17 00:00:00 2001 From: Geroge Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Wed, 11 Dec 2019 14:07:16 +0100 Subject: [PATCH 054/190] re-activated python bindings --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index a7707b9f..7af58f3b 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -20,7 +20,7 @@ include(CondaAware) option(TFUN_BUILD_SHARED_LIBS "Build shared libraries." ON) option(TFUN_BUILD_STATIC_LIBS "Build static libraries." ON) #option(TFUN_BUILD_TESTS "Build tests." OFF) -option(TFUN_BUILD_PYTHON "Build the python wrappers and python package thermofun." OFF) +option(TFUN_BUILD_PYTHON "Build the python wrappers and python package thermofun." ON) # Modify the TFUN_BUILD_* variables accordingly to BUILD_ALL if(TFUN_BUILD_ALL MATCHES ON) From 6f691370d55f47a3356528f778deab16ded4c06a Mon Sep 17 00:00:00 2001 From: Geroge Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Wed, 11 Dec 2019 14:39:13 +0100 Subject: [PATCH 055/190] removed overloaded appendData --- python/pyThermoFun/pyDatabase.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index ad1c2a77..7502c6f6 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -32,14 +32,14 @@ namespace ThermoFun { void exportDatabase(py::module& m) { auto appendData1 = static_cast(&Database::appendData); - auto appendData2 = static_cast, std::string)>(&Database::appendData); +// auto appendData2 = static_cast, std::string)>(&Database::appendData); py::class_(m, "Database") .def(py::init<>()) .def(py::init()) .def(py::init()) .def("appendData", appendData1, "Append records to the database from a file.") - .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") +// .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") .def("addElement", &Database::addElement, "Add an Element instance in the database.") .def("setElement", &Database::setElement, "Sets a Element in the database. If substance exists the record will be overwritten") .def("addMapElements", &Database::addMapElements, "Add a map of Elements in the database.") From 7ffe01454f4e53c61740adbad6252df9e4e6e9b1 Mon Sep 17 00:00:00 2001 From: Geroge Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Wed, 11 Dec 2019 15:14:03 +0100 Subject: [PATCH 056/190] added back overloaded appendData --- python/pyThermoFun/pyDatabase.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index 7502c6f6..ad1c2a77 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -32,14 +32,14 @@ namespace ThermoFun { void exportDatabase(py::module& m) { auto appendData1 = static_cast(&Database::appendData); -// auto appendData2 = static_cast, std::string)>(&Database::appendData); + auto appendData2 = static_cast, std::string)>(&Database::appendData); py::class_(m, "Database") .def(py::init<>()) .def(py::init()) .def(py::init()) .def("appendData", appendData1, "Append records to the database from a file.") -// .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") + .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") .def("addElement", &Database::addElement, "Add an Element instance in the database.") .def("setElement", &Database::setElement, "Sets a Element in the database. If substance exists the record will be overwritten") .def("addMapElements", &Database::addMapElements, "Add a map of Elements in the database.") From aa104e6f111f8093bec5677af674b8eb10fdda83 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 11 Dec 2019 17:59:58 +0100 Subject: [PATCH 057/190] set reaction using reaction equation, calculate properties given a reaction equation (provided reactants with given symbols exists in the database) --- ThermoFun/Reaction.cpp | 85 ++ ThermoFun/Reaction.h | 6 + ThermoFun/ThermoEngine.cpp | 8 + pytests/test-thermoengine-thermofun.json | 1287 ++++++++++++++++++++++ pytests/test_thermoengine.py | 14 + python/pyThermoFun/pyReaction.cpp | 1 + tests/interfaceTest/src/main.cpp | 9 + 7 files changed, 1410 insertions(+) create mode 100644 pytests/test-thermoengine-thermofun.json create mode 100644 pytests/test_thermoengine.py diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 1c30d560..25a72438 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -5,6 +5,7 @@ #include #include #include +#include #include "ThermoProperties.h" #include "ThermoParameters.h" @@ -57,6 +58,85 @@ struct Reaction::Impl double upper_P; std::string jString; + + void strip_all(std::string& str, const std::string& valof ) + { + if( str.empty()) + return; + string::size_type pos1 = str.find_first_not_of(valof); + std::string::size_type pos2 = str.find_last_not_of(valof); + str = str.substr( (pos1 == std::string::npos ? 0 : pos1), + (pos2 == std::string::npos ? str.length() - 1 : pos2 - pos1 + 1)); + } + + // Function that can be used to split text using regexp + std::vector regexp_split(const std::string& str, std::string rgx_str) + { + std::vector lst; + + std::regex rgx(rgx_str); + + std::sregex_token_iterator iter(str.begin(), str.end(), rgx, -1); + std::sregex_token_iterator end; + + while (iter != end) + { + lst.push_back(*iter); + strip_all(lst.back(), " \t\n"); + ++iter; + } + + return lst; + } + + // Extract coefficient from strings like +10.7H2O + std::string extractCoef( const std::string& data, double& coef ) + { + //cout << "data " << data << endl; + coef = 1.; + if( data.empty() || isalpha( data[0] ) || data[0] == '(' ) + return data; + if( data[0] == '+' && ( isalpha( data[1] ) || data[1] == '(') ) + return data.substr(1); + if( data[0] == '-' && ( isalpha( data[1] ) || data[1] == '(') ) + { coef = -1.; return data.substr(1); } + + std::string::size_type sz; + coef = stod(data,&sz); + return data.substr(sz); + } + + auto fromEquation(const std::string &reactionEquation) -> void + { + equation = reactionEquation; + + if (symbol.empty()) + symbol = reactionEquation; + + std::size_t eqpos = equation.find("="); + std::string str_reactants = equation.substr(0, eqpos); + std::string str_products = equation.substr( eqpos+1); + double coef = 1.; + std::string reactant; + + std::vector parts = regexp_split(str_reactants, "\\s+\\+\\s+" /*"\\s+"*/ ); + for( auto el: parts) + { + reactant = extractCoef( el, coef ); + //cout << reactant << " " << coef << " ; "; + if(!reactant.empty()) + reactants[reactant] = coef*(-1.); + } + + parts = regexp_split(str_products, "\\s+\\+\\s+" /*"\\s+"*/ ); + for( auto el: parts) + { + reactant = extractCoef( el, coef ); + //cout << reactant << " " << coef << " ; "; + if(!reactant.empty()) + reactants[reactant] = coef; + } + } }; Reaction::Reaction() @@ -236,6 +316,11 @@ auto Reaction::jsonString() const -> std::string return pimpl->jString; } +auto Reaction::fromEquation(const std::string &reactionEquation) -> void +{ + pimpl->fromEquation(reactionEquation); +} + auto Reaction::checkCalcMethodBounds(string modelName, double T, double P, ThermoPropertiesReaction &tpr) -> void { if (pimpl->upper_P<(P) || pimpl->upper_T<(T) || diff --git a/ThermoFun/Reaction.h b/ThermoFun/Reaction.h index a6149cf4..8723b123 100644 --- a/ThermoFun/Reaction.h +++ b/ThermoFun/Reaction.h @@ -83,6 +83,12 @@ class Reaction */ auto setJsonString(const std::string &jString) ->void; + /** + * @brief fromEquation initialize the reaction using a reaction equation + * @param reactionEquation e.g. Calcite = Ca+2 + CO3-2 (use the symbols of substances!) + */ + auto fromEquation(const std::string &reactionEquation) ->void; + // Get functions /// Returns the name of the chemical Reaction auto name() const -> std::string; diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 7b26c30e..638e1426 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -141,6 +141,14 @@ struct ThermoEngine::Impl auto getThermoPreferencesReaction(std::string symbolReaction) -> ThermoPreferences { ThermoPreferences preferences; + + // if the thermoPropertiesReacton function is called using a reaction equation + if (!database.containsReaction(symbolReaction) && (symbolReaction.find("=") != std::string::npos)) + { + Reaction reaction; + reaction.fromEquation(symbolReaction); + database.addReaction(reaction); + } preferences.workReaction = database.getReaction(symbolReaction); preferences.method_genEOS = preferences.workReaction.methodGenEOS(); preferences.method_T = preferences.workReaction.method_T(); diff --git a/pytests/test-thermoengine-thermofun.json b/pytests/test-thermoengine-thermofun.json new file mode 100644 index 00000000..6387c3b7 --- /dev/null +++ b/pytests/test-thermoengine-thermofun.json @@ -0,0 +1,1287 @@ +{ + "thermodataset": "compiled for testing the database parser", + "datasources": [], + "date": "09.12.2019 13:03:05", + "substances": [ + { + "name": "Water HGK", + "symbol": "H2O@", + "formula": "H2O@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "32": "water_eos_iapws95_reaktoro" + } + }, + { + "method": { + "25": "water_diel_jnort91_reaktoro" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 75.360527038574 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -237183 + ], + "errors": [ + 100 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -285881 + ], + "errors": [ + 200 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 69.922996520996 + ], + "errors": [ + 0.10000000149012 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 1.8068397045136 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "references": [ + "[1992JOH/OEL]" + ] + }, + { + "name": "Al(OH)2+", + "symbol": "Al(OH)2+", + "formula": "Al(OH)2+", + "formula_charge": 1, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.24940000474453, + -169.08999633789, + 6.4145998954773, + -27091, + 16.743900299072, + -10465, + 53240, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 40.865230560303 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -898292 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -995581 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + -27.530000686646 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 0.38507527112961 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "references": [ + "[2001TAG/SCH]", + "[2017MIR/WAG]" + ] + }, + { + "name": "Al(OH)3 (aq)", + "symbol": "Al(OH)3@", + "formula": "Al(OH)3@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.61976999044418, + 828.15997314453, + 2.4949998855591, + -31214, + 71.100303649902, + -10644, + 104610, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 248.5594329834 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -1105813 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -1262898 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 5.1609997749329 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 3.0679812431335 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "references": [ + "[2016MIR/WAG]", + "[2017MIR/WAG]" + ] + }, + { + "name": "Al(OH)4-", + "symbol": "Al(OH)4-", + "formula": "Al(OH)4-", + "formula_charge": -1, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.8493999838829, + 1295.7600097656, + 0.65700000524521, + -33147, + 55.726501464844, + -114047, + 104030, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 96.54020690918 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -1305097 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -1502391 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 103.55000305176 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 4.6286010742188 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "references": [ + "[2017MIR/WAG]", + "[2001TAG/SCH]" + ] + }, + { + "name": "CALCITE", + "symbol": "Cal", + "formula": "CaCO3", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1200.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 104.5163192749, + 0.02192415855825, + -2594080, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 81.87109375 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -1129178 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -1207302 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 92.675598144531 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 3.6933999061584 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "[1998SHO/EA]" + ] + }, + { + "name": "Ca+2 ion", + "symbol": "Ca+2", + "formula": "Ca+2", + "formula_charge": 2, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + -0.019470000639558, + -725.20001220703, + 5.2965998649597, + -24791.998046875, + 9, + -25220, + 123660.0078125, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + -30.922517776489 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -552790 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -543083 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + -56.484001159668 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + -1.8438999652862 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "[1998SHO/EA]" + ] + }, + { + "name": "CO3-2 carbonate ion", + "symbol": "CO3-2", + "formula": "CO3-2", + "formula_charge": -2, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.28523999452591, + -398.44000244141, + 6.4141998291016, + -26143, + -3.3206000328064, + -171917, + 339140, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + -289.32998657227 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -527983 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -675235 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + -49.999000549316 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + -0.6057699918747 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "[1998SHO/EA]" + ] + } + ], + "reactions": [ + { + "symbol": "Meionite-Ca", + "equation": "Ca4Al6Si6O24(CO3) + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3", + "reactants": [ + { + "symbol": "Meionite-Ca", + "coefficient": -1 + }, + { + "symbol": "Ca+2", + "coefficient": 4 + }, + { + "symbol": "H+", + "coefficient": -25 + }, + { + "symbol": "Al+3", + "coefficient": 6 + }, + { + "symbol": "HCO3-", + "coefficient": 1 + }, + { + "symbol": "H4SiO4@", + "coefficient": 6 + } + ], + "limitsTP": { + "range": false, + "lowerP": 0.1, + "lowerT": 273.15, + "upperP": 1000000, + "upperT": 298.15 + }, + "TPMethods": [ + { + "method": { + "7": "logk_3_term_extrap" + }, + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 49480.5741302139, + -135.727504800267, + 0, + 0, + 0 + ] + } + } + ], + "logKr": { + "values": [ + 80.875017 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_heat_capacity_p": { + "values": [ + -2598.484998 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_gibbs_energy": { + "values": [ + -461638 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_enthalpy": { + "values": [ + -947299 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_entropy": { + "values": [ + -1628.802946 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_volume": { + "values": [ + -34.822208 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "references": [] + }, + { + "symbol": "Gedrite-Mg", + "equation": "Mg5Al4Si6O22(OH)2 + 22H+ = 5Mg+2 + 6H4SiO4@ + 4Al+3", + "reactants": [ + { + "symbol": "Al+3", + "coefficient": 4 + }, + { + "symbol": "H+", + "coefficient": -22 + }, + { + "symbol": "Mg+2", + "coefficient": 5 + }, + { + "symbol": "H4SiO4@", + "coefficient": 6 + }, + { + "symbol": "Gedrite-Mg", + "coefficient": -1 + } + ], + "limitsTP": { + "range": false, + "lowerP": 0.1, + "lowerT": 273.15, + "upperP": 1000000, + "upperT": 298.15 + }, + "TPMethods": [ + { + "method": { + "7": "logk_3_term_extrap" + }, + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 45576.5511431312, + -116.731447311398, + 0, + 0, + 0 + ] + } + } + ], + "logKr": { + "values": [ + 86.347122 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_heat_capacity_p": { + "values": [ + -2234.808008 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_gibbs_energy": { + "values": [ + -492873 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_enthalpy": { + "values": [ + -872557 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_entropy": { + "values": [ + -1273.361998 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_volume": { + "values": [ + -23.621949 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "references": [] + }, + { + "symbol": "Tschermakite-Mg", + "equation": "Ca2Mg3Al4Si6O22(OH)2 + 22H+ = 3Mg+2 + 6H4SiO4@ + 2Ca+2 + 4Al+3", + "reactants": [ + { + "symbol": "Tschermakite-Mg", + "coefficient": -1 + }, + { + "symbol": "Ca+2", + "coefficient": 2 + }, + { + "symbol": "H+", + "coefficient": -22 + }, + { + "symbol": "Mg+2", + "coefficient": 3 + }, + { + "symbol": "Al+3", + "coefficient": 4 + }, + { + "symbol": "H4SiO4@", + "coefficient": 6 + } + ], + "limitsTP": { + "range": false, + "lowerP": 0.1, + "lowerT": 273.15, + "upperP": 1000000, + "upperT": 298.15 + }, + "TPMethods": [ + { + "method": { + "7": "logk_3_term_extrap" + }, + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 41843.5400537728, + -117.965713199459, + 0, + 0, + 0 + ] + } + } + ], + "logKr": { + "values": [ + 80.782516 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_heat_capacity_p": { + "values": [ + -2258.437864 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_gibbs_energy": { + "values": [ + -461110 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_enthalpy": { + "values": [ + -801089 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_entropy": { + "values": [ + -1140.189985 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_volume": { + "values": [ + -23.906949 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "references": [] + }, + { + "symbol": "Pargasite-Mg", + "equation": "NaCa2Mg4Al3Si6O22(OH)2 + 22H+ = Na+ + 4Mg+2 + 6H4SiO4@ + 2Ca+2 + 3Al+3", + "reactants": [ + { + "symbol": "Pargasite-Mg", + "coefficient": -1 + }, + { + "symbol": "H4SiO4@", + "coefficient": 6 + }, + { + "symbol": "H+", + "coefficient": -22 + }, + { + "symbol": "Ca+2", + "coefficient": 2 + }, + { + "symbol": "Na+", + "coefficient": 1 + }, + { + "symbol": "Al+3", + "coefficient": 3 + }, + { + "symbol": "Mg+2", + "coefficient": 4 + } + ], + "limitsTP": { + "range": false, + "lowerP": 0.1, + "lowerT": 273.15, + "upperP": 1000000, + "upperT": 298.15 + }, + "TPMethods": [ + { + "method": { + "7": "logk_3_term_extrap" + }, + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 41068.2930818657, + -112.608666730033, + 0, + 0, + 0 + ] + } + } + ], + "logKr": { + "values": [ + 88.842023 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_heat_capacity_p": { + "values": [ + -2155.877923 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_gibbs_energy": { + "values": [ + -507114 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_enthalpy": { + "values": [ + -786247 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_entropy": { + "values": [ + -936.111361 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_volume": { + "values": [ + -22.085351 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "references": [] + } + ], + "elements": [ + { + "symbol": "Zz", + "class_": { + "4": "CHARGE" + }, + "entropy": { + "values": [ + -65.3399963378906 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 0 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "H", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 65.3399963378906 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 1.00794994831085 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "C", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 5.73999977111816 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 12.0108003616333 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "O", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 102.569000244141 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 15.999400138855 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + } + ] +} \ No newline at end of file diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py new file mode 100644 index 00000000..f4e7750b --- /dev/null +++ b/pytests/test_thermoengine.py @@ -0,0 +1,14 @@ +import thermofun as thermofun +import pytest as pytest +import unittest + + +class TestThermoEngine(unittest.TestCase): + + def setUp(self): + self.engine = thermofun.ThermoEngine('pytests/test-thermoengine-thermofun.json') + + def test_properties_reaction_from_equation(self): + assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-8.48014, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_gibbs_energy.ddt == pytest.approx( + -self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_entropy.val, 1e-5, 1e-14) diff --git a/python/pyThermoFun/pyReaction.cpp b/python/pyThermoFun/pyReaction.cpp index 08769e2a..224e79f9 100644 --- a/python/pyThermoFun/pyReaction.cpp +++ b/python/pyThermoFun/pyReaction.cpp @@ -49,6 +49,7 @@ void exportReaction(py::module& m) .def("setThermoReferenceProperties", &Reaction::setThermoReferenceProperties,"Set the references proeprties of reaction") .def("setThermoParameters", &Reaction::setThermoParameters,"Set the parameters used for calculating the proeprties of reaction at T and P") .def("setJsonString", &Reaction::setJsonString, "Set the record as a json string") + .def("fromEquation", &Reaction::fromEquation, "Initialize the reaction using a reaction equation") .def("name", &Reaction::name,"Returns the name of the chemical Reaction") .def("symbol", &Reaction::symbol,"Returns the symbol of the Reaction") .def("equation", &Reaction::equation,"Returns the equation of the Reaction") diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 1b6b06a7..7d0f8e11 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -63,6 +63,15 @@ auto elements = engine.parseSubstanceFormula("H2O@"); + Reaction reac; + + reac.fromEquation("H2O@ = H+ + OH-"); + + P = 1e5; + auto waterprop = engine.thermoPropertiesReaction(298.15, P, "H2O@ = H+ + OH-"); + + batch.thermoPropertiesReaction(25, 1, "H2O@ = H+ + OH-", "logKr").toCSV("test_reac.cvs"); + return 0; } From 22c7dccfb8d078fcd46879575442d797b0587960 Mon Sep 17 00:00:00 2001 From: dmiron Date: Thu, 12 Dec 2019 10:03:17 +0100 Subject: [PATCH 058/190] fix for correct removal of space, tab, newline in reaction parser --- ThermoFun/Reaction.cpp | 6 +- pytests/test-thermoengine-thermofun.json | 147 +++++++++++++++++++++++ pytests/test_thermoengine.py | 1 + tests/interfaceTest/src/main.cpp | 1 + 4 files changed, 154 insertions(+), 1 deletion(-) diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 25a72438..6784e2eb 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -6,6 +6,7 @@ #include #include #include +#include #include "ThermoProperties.h" #include "ThermoParameters.h" @@ -67,6 +68,9 @@ struct Reaction::Impl std::string::size_type pos2 = str.find_last_not_of(valof); str = str.substr( (pos1 == std::string::npos ? 0 : pos1), (pos2 == std::string::npos ? str.length() - 1 : pos2 - pos1 + 1)); + str.erase(remove(str.begin(), str.end(), ' '), str.end()); + str.erase(remove(str.begin(), str.end(), '\n'), str.end()); + str.erase(remove(str.begin(), str.end(), '\t'), str.end()); } // Function that can be used to split text using regexp @@ -82,7 +86,7 @@ struct Reaction::Impl while (iter != end) { lst.push_back(*iter); - strip_all(lst.back(), " \t\n"); + strip_all(lst.back(), "\u0020\t\n"); ++iter; } diff --git a/pytests/test-thermoengine-thermofun.json b/pytests/test-thermoengine-thermofun.json index 6387c3b7..0201d2e9 100644 --- a/pytests/test-thermoengine-thermofun.json +++ b/pytests/test-thermoengine-thermofun.json @@ -706,6 +706,153 @@ "datasources": [ "[1998SHO/EA]" ] + }, + { + "name": "Al+3 ion", + "symbol": "Al+3", + "formula": "Al+3", + "formula_charge": 3, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + -0.33801999688148, + -1700.7099609375, + 14.518500328064, + -20758, + 10.699999809265, + -80600.0078125, + 275300, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + -128.69636535644 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -483708 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -530673 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + -325.09680175781 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + -4.5243000984192 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "[1998SHO/EA]" + ] + }, + { + "name": "H+", + "symbol": "H+", + "formula": "H+", + "formula_charge": 1, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "sm_heat_capacity_p": { + "values": [ + 0 + ], + "errors": [ + 0 + ] + }, + "sm_gibbs_energy": { + "values": [ + 0 + ] + }, + "sm_enthalpy": { + "values": [ + 0 + ] + }, + "sm_entropy_abs": { + "values": [ + 0 + ] + }, + "sm_volume": { + "values": [ + 0 + ], + "errors": [ + 0 + ] + }, + "datasources": [ + "[1998SHO/EA]" + ] } ], "reactions": [ diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index f4e7750b..98d97889 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -10,5 +10,6 @@ def setUp(self): def test_properties_reaction_from_equation(self): assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-8.48014, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Al+3 + 4 H2O@ + 0Ca+2= 1Al(OH)4- + 4 \n H+").log_equilibrium_constant.val == pytest.approx(-22.3085, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_gibbs_energy.ddt == pytest.approx( -self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_entropy.val, 1e-5, 1e-14) diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 7d0f8e11..caaab6fd 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -71,6 +71,7 @@ auto waterprop = engine.thermoPropertiesReaction(298.15, P, "H2O@ = H+ + OH-"); batch.thermoPropertiesReaction(25, 1, "H2O@ = H+ + OH-", "logKr").toCSV("test_reac.cvs"); + batch.thermoPropertiesReaction(25, 1, "Al+3 + 4H2O@ + 0Ca+2 = 1Al(OH)4- + 4 \nH+", "logKr").toCSV("test_reac2.cvs"); return 0; } From 1fc692a8aa98a1fa0920010da2b0ca70c59394d1 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 18 Dec 2019 10:27:38 +0100 Subject: [PATCH 059/190] Database object can now be constructed using a file or a string containing a ThermoDataSet in valid JSON --- ThermoFun/Database.cpp | 20 +++++++++++++++----- ThermoFun/Database.h | 11 +++++++---- ThermoFun/ThermoEngine.h | 8 ++++++-- 3 files changed, 28 insertions(+), 11 deletions(-) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 93ab9608..cca02559 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -259,16 +259,26 @@ struct Database::Impl } } - /// Parses the JSON file and puts the data into the internal data structure + /// Parses the JSON file (or string) and puts the data into the internal data structure /// @param filename name of the file (in the working directory) auto fromFile(std::string filename) -> void { try { - std::ifstream ifs(filename); - if (!ifs.good()) - funError("File reading error", std::string("Database file "+ filename +" not found!"), __LINE__, __FILE__); - json j = json::parse(ifs); + json j; + + try + { + // trying to see if the string is a valid json + j = json::parse(filename); + } + catch (json::parse_error &e) + { + std::ifstream ifs(filename); + if (!ifs.good()) + funError("File reading error", std::string("Database file " + filename + " not found!"), __LINE__, __FILE__); + j = json::parse(ifs); + } if (j.contains("elements")) addRecords(j["elements"], "element"); diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 740cdf3a..94a75ac7 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -29,15 +29,18 @@ class Database /// Construct default database instance Database(); - /// Construct a database instance by parsing a "json" file - /// containg the exported substances and reactions + /** + * @brief Construct a new Database object + * + * @param filename name/path of the file or a string containing a ThermoDataSet in JSON format + */ explicit Database(std::string filename); /** * @brief Database constructs a database instace from a vector of records in json format * Records with the same symbol will be overwritten! * @param jsonRecords vector of records in JSON string format - * @param _label, oprional, (element, substance, reactions), + * @param _label, optional, (element, substance, reactions), * used when the vector of records are of one type and do not contain themselves the key "_label" */ Database(std::vector jsonRecords, std::string _label); @@ -51,7 +54,7 @@ class Database /** * @brief appendData append records to the database from a file. * Records with the same symbol will be overwritten! - * @param filename path to the file with recors + * @param filename name/path of the file or a string containing a ThermoDataSet in JSON format */ auto appendData(std::string filename) -> void; diff --git a/ThermoFun/ThermoEngine.h b/ThermoFun/ThermoEngine.h index e97522d8..4eca1ea2 100644 --- a/ThermoFun/ThermoEngine.h +++ b/ThermoFun/ThermoEngine.h @@ -29,7 +29,11 @@ class ThermoEngine friend class Interface; public: - /// Construct a Thermo instance with given dataset file + /** + * @brief Construct a new Thermo Engine object + * + * @param filename name/path of the file or a string containing a ThermoDataSet in JSON format + */ explicit ThermoEngine(const std::string filename); /// Construct a Thermo instance with given Database instance @@ -49,7 +53,7 @@ class ThermoEngine /** * @brief appendData append records to the database from a file - * @param filename path to the file with recors + * @param filename name/path of the file or a string containing a ThermoDataSet in JSON format */ auto appendData(std::string filename) -> void; From 47b19d1fc5dc6577129cc80f021d186f7e1649f2 Mon Sep 17 00:00:00 2001 From: dmiron Date: Fri, 20 Dec 2019 17:57:27 +0100 Subject: [PATCH 060/190] fixed division by zero problem in the propagation of derivatives --- ThermoFun/Common/ThermoScalar.hpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/ThermoFun/Common/ThermoScalar.hpp b/ThermoFun/Common/ThermoScalar.hpp index bdbc0841..043103df 100644 --- a/ThermoFun/Common/ThermoScalar.hpp +++ b/ThermoFun/Common/ThermoScalar.hpp @@ -403,7 +403,7 @@ inline auto sqrt(const ThermoScalarBase& l) -> ThermoScalarBase const double tmp1 = std::sqrt(l.val); const double tmp2 = 0.5 * tmp1/l.val; if (l.val == 0) - return {tmp1, tmp2 * l.ddt, tmp2 * l.ddp, 0, status(l)}; + return {tmp1, /*tmp2 * l.ddt, tmp2 * l.ddp,*/ 0.0,0.0,0.0, status(l)}; return {tmp1, tmp2 * l.ddt, tmp2 * l.ddp, 0.5*(l.err/l.val), status(l)}; } @@ -414,7 +414,7 @@ inline auto pow(const ThermoScalarBase& l, double power) -> ThermoScalarBase< const double tmp1 = std::pow(l.val, power); const double tmp2 = power * tmp1/l.val; if (l.val == 0) - return {tmp1, tmp2 * l.ddt, tmp2 * l.ddp, 0.0, status(l)}; + return {tmp1, /*tmp2 * l.ddt, tmp2 * l.ddp,*/0.0,0.0, 0.0, status(l)}; return {tmp1, tmp2 * l.ddt, tmp2 * l.ddp, std::fabs(power)*(l.err/l.val), status(l)}; } @@ -426,7 +426,7 @@ inline auto pow(const ThermoScalarBase& l, const ThermoScalarBase& power const double powl = std::pow(l.val, power.val); const double tmp = power.val/l.val; if (l.val == 0) - return {powl, powl * (logl * power.ddt + tmp * l.ddt), powl * (logl * power.ddp + tmp * l.ddp), 0.0, status(l,power)}; + return {powl, powl * (logl * power.ddt + /*tmp * l.ddt*/0.0), powl * (logl * power.ddp + /*tmp * l.ddp*/0.0), 0.0, status(l,power)}; return {powl, powl * (logl * power.ddt + tmp * l.ddt), powl * (logl * power.ddp + tmp * l.ddp), powl*(l.err/l.val), status(l,power)}; } @@ -445,7 +445,7 @@ inline auto log(const ThermoScalarBase& l) -> ThermoScalarBase const double tmp1 = std::log(l.val); const double tmp2 = 1.0/l.val; if (l.val == 0) - return {tmp1, tmp2 * l.ddt, tmp2 * l.ddp, 0.0, status(l)}; + return {tmp1, /*tmp2 * l.ddt, tmp2 * l.ddp,*/ 0.0,0.0, 0.0, status(l)}; return {tmp1, tmp2 * l.ddt, tmp2 * l.ddp, 0.434*(l.err/l.val), status(l)}; } From 01946b5635e48834cdddf62d7afd44b20af832a3 Mon Sep 17 00:00:00 2001 From: dmiron Date: Fri, 20 Dec 2019 17:58:46 +0100 Subject: [PATCH 061/190] fix calculation of derivatives in Cp f(T) method at reference T-P --- .../Substances/EmpiricalCpIntegration.cpp | 221 +++++++++--------- 1 file changed, 114 insertions(+), 107 deletions(-) diff --git a/ThermoFun/Substances/EmpiricalCpIntegration.cpp b/ThermoFun/Substances/EmpiricalCpIntegration.cpp index 4b85f6e0..bd63624b 100644 --- a/ThermoFun/Substances/EmpiricalCpIntegration.cpp +++ b/ThermoFun/Substances/EmpiricalCpIntegration.cpp @@ -5,25 +5,26 @@ #include "Substance.h" #include -namespace ThermoFun { +namespace ThermoFun +{ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pressure /*Pbar*/, Substance substance) -> ThermoPropertiesSubstance { - ThermoPropertiesSubstance thermo_properties_PT = substance.thermoProperties(); - ThermoPropertiesSubstance thermo_properties_PrTr = substance.thermoReferenceProperties(); - SubstanceClass::type substance_class = substance.substanceClass(); - ThermoParametersSubstance thermo_parameters = substance.thermoParameters(); + ThermoPropertiesSubstance thermo_properties_PT = substance.thermoProperties(); + ThermoPropertiesSubstance thermo_properties_PrTr = substance.thermoReferenceProperties(); + SubstanceClass::type substance_class = substance.substanceClass(); + ThermoParametersSubstance thermo_parameters = substance.thermoParameters(); Reaktoro_::ThermoScalar V; - int k=-1; + int k = -1; vector ac; - auto TK_=TK; - for (unsigned i = 0; i <16; i++) + auto TK_ = TK; + for (unsigned i = 0; i < 16; i++) { ac.push_back(0.0); } - auto TrK = substance.referenceT()/* + C_to_K*/; + auto TrK = substance.referenceT() /* + C_to_K*/; auto S = thermo_properties_PrTr.entropy; auto G = thermo_properties_PrTr.gibbs_energy; @@ -35,16 +36,8 @@ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pres return thermo_properties_PrTr; } -// aW.twp->devG = dc[q].Gs[1]; -// ??????????????????????????????????????' -// if( !dc[q].Cp ) -// { -// aW.twp->Cp = (double)dc[q].Cps[0]; -// goto NEXT; -// } - // get Cp interval -> this has to go!!!! - for (size_t i=0; i 0) { @@ -60,120 +53,134 @@ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pres } } - if (k<0) + if (k < 0) { if (TK_ < thermo_parameters.temperature_intervals[0][0]) k = 0; - if (TK_ > thermo_parameters.temperature_intervals[thermo_parameters.temperature_intervals.size()-1][1]) - k = thermo_parameters.temperature_intervals.size()-1; - std::cout << "The given temperature: "<< TK_ <<" is not inside the specified interval/s for the Cp calculation."; - std::cout << "The temperature is not inside the specified interval for the substance "<< substance.symbol() << "." << std::endl << __FILE__ << std::endl << __LINE__; -// Exception exception; -// exception.error << "The given temperature: "<< TK_ <<" is not inside the specified interval/s for the Cp calculation."; -// exception.reason << "The temperature is not inside the specified interval for the substance "<< substance.symbol() << "."; -// exception.file = __FILE__; -// exception.line = __LINE__; -// RaiseError(exception) + if (TK_ > thermo_parameters.temperature_intervals[thermo_parameters.temperature_intervals.size() - 1][1]) + k = thermo_parameters.temperature_intervals.size() - 1; + std::cout << "The given temperature: " << TK_ << " is not inside the specified interval/s for the Cp calculation."; + std::cout << "The temperature is not inside the specified interval for the substance " << substance.symbol() << "." << std::endl + << __FILE__ << std::endl + << __LINE__; } + k = 0; - - k=0; - - for (unsigned i=0; i TEMPER_PREC) + auto Cp = (ac[0] + + ac[1] * TK + + ac[2] / (TK * TK) + + ac[3] / (pow(TK, 0.5)) + + ac[4] * (TK * TK) + + ac[5] * (TK * TK * TK) + + ac[6] * (TK * TK * TK * TK) + + ac[7] / (TK * TK * TK) + + ac[8] / TK + + ac[9] * (pow(TK, (1 / 2))) /*+ ac[10]*log(T)*/); + + for (unsigned j = 0, ft = 0; j <= k; j++) { - for (unsigned j=0, ft = 0; j<=k; j++) - { - if ( j == k ) - TK = TK_.val/* + C_to_K*/; // current T is the end T for phase transition Cp calculations - else TK = thermo_parameters.temperature_intervals[j][1] /*+ C_to_K*/; // takes the upper bound from the j-th Tinterval - - if( !j ) - TrK = substance.referenceT() /*+ C_to_K*/; // if j=0 the first interval should contain the reference T (Tcr) - else TrK = thermo_parameters.temperature_intervals[j][0] /*+ C_to_K*/; // if j>0 then we are in a different Tinterval and the reference T becomes the lower bound of the interval - - auto Tst2 = TrK * TrK; - auto Tst3 = Tst2 * TrK; - auto Tst4 = Tst3 * TrK; - auto Tst05 = std::sqrt( TrK ); - - // going trough the phase transitions parameters in FtP -// for (unsigned ft = 0; ft < thermo_parameters.phase_transition_prop.size(); ft++) - - if (j && thermo_parameters.phase_transition_prop.size() == 0) - { - Exception exception; - exception.error << "No phase transition properties present in the record."; - exception.reason << "For substance "<< substance.symbol() << "."; - exception.line = __LINE__; - RaiseError(exception); - } + if (j == k) + TK = TK_.val /* + C_to_K*/; // current T is the end T for phase transition Cp calculations + else + TK = thermo_parameters.temperature_intervals[j][1] /*+ C_to_K*/; // takes the upper bound from the j-th Tinterval - if ( j && thermo_parameters.phase_transition_prop[ft][0] <= TrK/*-C_to_K*/ ) - { // Adding parameters of phase transition - if ( thermo_parameters.phase_transition_prop[ft].size() > 1 ) // dS - S += thermo_parameters.phase_transition_prop[ft][1]; - if ( thermo_parameters.phase_transition_prop[ft].size() > 2 ) // dH - H += thermo_parameters.phase_transition_prop[ft][2]; - if ( thermo_parameters.phase_transition_prop[ft].size() > 3 ) // dV - V += thermo_parameters.phase_transition_prop[ft][3]; - // More to be added ? - ft++; - } + if (!j) + TrK = substance.referenceT() /*+ C_to_K*/; // if j=0 the first interval should contain the reference T (Tcr) + else + TrK = thermo_parameters.temperature_intervals[j][0] /*+ C_to_K*/; // if j>0 then we are in a different Tinterval and the reference T becomes the lower bound of the interval - G -= S * (TK - TrK); + auto Tst2 = TrK * TrK; + auto Tst3 = Tst2 * TrK; + auto Tst4 = Tst3 * TrK; + auto Tst05 = std::sqrt(TrK); - for (unsigned i=0; i 1) // dS + S += thermo_parameters.phase_transition_prop[ft][1]; + if (thermo_parameters.phase_transition_prop[ft].size() > 2) // dH + H += thermo_parameters.phase_transition_prop[ft][2]; + if (thermo_parameters.phase_transition_prop[ft].size() > 3) // dV + V += thermo_parameters.phase_transition_prop[ft][3]; + // More to be added ? + ft++; + } - G -= ( ac[0] * ( TK * log( (TK/TrK) ) - (TK - TrK) ) + ac[1] * (pow((TK - TrK),2)) / 2. + ac[2] * (pow((TK - TrK),2)) / TK / Tst2 / 2. - + ac[3] * 2. * ((pow(TK,0.5)) - Tst05)*((pow(TK,0.5)) - Tst05) / Tst05 + ac[4] * ( (pow(TK,3)) + 2.*Tst3 - 3.* TK * Tst2 ) / 6. - + ac[5] * ( (pow(TK,4)) + 3.*Tst4 - 4.*TK * Tst3 ) / 12. + ac[6] * ( (pow(TK,4))*TK + 4.*Tst4*TrK - 5.*TK*Tst4 ) / 20. - + ac[7] * ( Tst3 - 3.* (pow(TK,2)) * TrK + 2.*(pow(TK,3)) ) / 6./ (pow(TK,2)) / Tst3 + ac[8] * ( (TK/TrK) - 1. - log( (TK/TrK) )) - + ac[9] * 2.* ( 2.* TK * (pow(TK,0.5)) - 3.* TK * Tst05 + TrK * Tst05 ) / 3. ); + G -= S * (TK - TrK); - H += ( ac[0] * (TK - TrK) + ac[1] * ( (pow(TK,2)) - Tst2 ) / 2. + ac[2] * ( 1./TrK - 1./TK ) - + ac[3] * 2. * ( (pow(TK,0.5)) - Tst05 ) + ac[4] * ( (pow(TK,3)) - Tst3 ) / 3. - + ac[5] * ( (pow(TK,4)) - Tst4 ) / 4. + ac[6] * ( (pow(TK,4)) * TK - Tst4 * TrK ) / 5 - + ac[7] * ( 1./ Tst2 - 1./ (pow(TK,2)) ) / 2. + ac[8] * log( (TK/TrK) ) - + ac[9] * 2.* ( TK * (pow(TK,0.5)) - TrK * Tst05 ) / 3. ); + for (unsigned i = 0; i < thermo_parameters.Cp_coeff[j].size(); i++) + { + if (i == 16) + break; + ac[i] = thermo_parameters.Cp_coeff[j][i]; } + + S += (ac[0] * log((TK / TrK)) + + ac[1] * (TK - TrK) + + ac[2] * (1. / Tst2 - 1. / (TK * TK)) / 2. + + ac[3] * 2. * (1. / Tst05 - 1. / (pow(TK, 0.5))) + + ac[4] * ((TK * TK) - Tst2) / 2. + + ac[5] * ((pow(TK, 3)) - Tst3) / 3. + + ac[6] * ((pow(TK, 4)) - Tst4) / 4. + + ac[7] * (1. / Tst3 - 1. / (pow(TK, 3))) / 3. + + ac[8] * (1. / TrK - 1. / TK) + + ac[9] * 2. * ((pow(TK, 0.5)) - Tst05)); + + G -= (ac[0] * (TK * log((TK / TrK)) - (TK - TrK)) + + ac[1] * (pow((TK - TrK), 2)) / 2. + + ac[2] * (pow((TK - TrK), 2)) / TK / Tst2 / 2. + + ac[3] * 2. * ((pow(TK, 0.5)) - Tst05) * ((pow(TK, 0.5)) - Tst05) / Tst05 + + ac[4] * ((pow(TK, 3)) + 2. * Tst3 - 3. * TK * Tst2) / 6. + + ac[5] * ((pow(TK, 4)) + 3. * Tst4 - 4. * TK * Tst3) / 12. + + ac[6] * ((pow(TK, 4)) * TK + 4. * Tst4 * TrK - 5. * TK * Tst4) / 20. + + ac[7] * (Tst3 - 3. * (pow(TK, 2)) * TrK + 2. * (pow(TK, 3))) / 6. / (pow(TK, 2)) / Tst3 + + ac[8] * ((TK / TrK) - 1. - log((TK / TrK))) + + ac[9] * 2. * (2. * TK * (pow(TK, 0.5)) - 3. * TK * Tst05 + TrK * Tst05) / 3.); + + H += (ac[0] * (TK - TrK) + + ac[1] * ((pow(TK, 2)) - Tst2) / 2. + + ac[2] * (1. / TrK - 1. / TK) + + ac[3] * 2. * ((pow(TK, 0.5)) - Tst05) + + ac[4] * ((pow(TK, 3)) - Tst3) / 3. + + ac[5] * ((pow(TK, 4)) - Tst4) / 4. + + ac[6] * ((pow(TK, 4)) * TK - Tst4 * TrK) / 5 + + ac[7] * (1. / Tst2 - 1. / (pow(TK, 2))) / 2. + + ac[8] * log((TK / TrK)) + + ac[9] * 2. * (TK * (pow(TK, 0.5)) - TrK * Tst05) / 3.); } - thermo_properties_PT.heat_capacity_cp = Cp; - thermo_properties_PT.gibbs_energy = G; - thermo_properties_PT.enthalpy = H; - thermo_properties_PT.entropy = S; - thermo_properties_PT.volume = V; + thermo_properties_PT.heat_capacity_cp = Cp; + thermo_properties_PT.gibbs_energy = G; + thermo_properties_PT.enthalpy = H; + thermo_properties_PT.entropy = S; + thermo_properties_PT.volume = V; - if (k<0) + if (k < 0) { - setMessage(Reaktoro_::Status::calculated,"Empirical Cp integration: Outside temperature bounds", thermo_properties_PT ); + setMessage(Reaktoro_::Status::calculated, "Empirical Cp integration: Outside temperature bounds", thermo_properties_PT); } return thermo_properties_PT; } -} +} // namespace ThermoFun From ca50af9be8fe715ba7518540cfdfe76652609fb4 Mon Sep 17 00:00:00 2001 From: dmiron Date: Thu, 6 Feb 2020 16:26:10 +0100 Subject: [PATCH 062/190] example properties reaction --- tests/interfaceTest/src/main.cpp | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index caaab6fd..e4b28f71 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -6,7 +6,7 @@ int main() { - // Create the interface object using a database file in JSON +/* // Create the interface object using a database file in JSON ThermoBatch batch("aq17-thermofun-new.json"); auto elements1 = ThermoFun::ChemicalFormula::extractElements({"H4SiO2@"} ); @@ -55,11 +55,15 @@ { 1500, 2000, 2500, 3000, 3500, 4000, 4500, 5000}, // list of T-P pairs {"Al+3", "OH-", "SiO2@", "H2O@", "CO2@", "CO2"}, // list of substance symbols {"gibbs_energy","entropy", "volume", "enthalpy"} // list of properties - ).toCSVPropertyGrid("grid.csv"); // output + ).toCSVPropertyGrid("grid.csv"); */ // output // Test - ThermoEngine engine("aq17_.json"); + ThermoEngine engine("slop98-thermofun.json"); + + auto P = 1e5; + + auto tpr = engine.thermoPropertiesReaction(298.15, P, "Cal = Ca+2 + CO3-2"); auto elements = engine.parseSubstanceFormula("H2O@"); @@ -67,11 +71,11 @@ reac.fromEquation("H2O@ = H+ + OH-"); - P = 1e5; + auto waterprop = engine.thermoPropertiesReaction(298.15, P, "H2O@ = H+ + OH-"); - batch.thermoPropertiesReaction(25, 1, "H2O@ = H+ + OH-", "logKr").toCSV("test_reac.cvs"); - batch.thermoPropertiesReaction(25, 1, "Al+3 + 4H2O@ + 0Ca+2 = 1Al(OH)4- + 4 \nH+", "logKr").toCSV("test_reac2.cvs"); +// batch.thermoPropertiesReaction(25, 1, "H2O@ = H+ + OH-", "logKr").toCSV("test_reac.cvs"); +// batch.thermoPropertiesReaction(25, 1, "Al+3 + 4H2O@ + 0Ca+2 = 1Al(OH)4- + 4 \nH+", "logKr").toCSV("test_reac2.cvs"); return 0; } From f4c1163548259e8f8ea646b10465ae92f95f8d69 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 17 Feb 2020 11:42:44 +0100 Subject: [PATCH 063/190] bugfix entropy of reaction --- ThermoFun/ThermoEngine.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 638e1426..201e6e1d 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -605,7 +605,7 @@ struct ThermoEngine::Impl tpr.reaction_enthalpy += VP; auto Vref = pref.workReaction.thermo_ref_prop().reaction_volume; tpr.log_equilibrium_constant -= Vref *(P_-Pref)/(R_CONSTANT*T)/lg_to_ln; - tpr.reaction_entropy = tpr.reaction_gibbs_energy - T*tpr.reaction_entropy; + tpr.reaction_entropy = (tpr.reaction_enthalpy - tpr.reaction_gibbs_energy)/T; tpr.reaction_internal_energy = tpr.reaction_enthalpy - P_*tpr.reaction_volume; tpr.reaction_helmholtz_energy = tpr.reaction_internal_energy - T*tpr.reaction_entropy; From 789eebd004accd3565835d3cf6857de4f55a57c8 Mon Sep 17 00:00:00 2001 From: dmiron Date: Tue, 10 Mar 2020 16:20:29 +0100 Subject: [PATCH 064/190] std T and P default values, bugfix --- ThermoFun/Reaction.cpp | 6 +++--- ThermoFun/Reactions/Volume_function_of_T.cpp | 6 +++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 6784e2eb..6842651d 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -41,10 +41,10 @@ struct Reaction::Impl MethodCorrP_Thrift::type method_P; /// Reference temperature (in K) - double reference_T; + double reference_T = 298.15; /// Reference pressure (in Pa) - double reference_P; + double reference_P = 1e5; /// Lower temperature limit (in K) double lower_T; @@ -60,7 +60,7 @@ struct Reaction::Impl std::string jString; - void strip_all(std::string& str, const std::string& valof ) + void strip_all(std::string& str, const std::string& valof) { if( str.empty()) return; diff --git a/ThermoFun/Reactions/Volume_function_of_T.cpp b/ThermoFun/Reactions/Volume_function_of_T.cpp index 1507e1f3..3901edfa 100644 --- a/ThermoFun/Reactions/Volume_function_of_T.cpp +++ b/ThermoFun/Reactions/Volume_function_of_T.cpp @@ -38,8 +38,8 @@ auto thermoPropertiesReaction_Vol_fT(Reaktoro_::Temperature TK, Reaktoro_::Press break; } } - auto VP = Vst * (Pbar - Pst); - auto VT = Vst * (TK-Tst); + auto VP = Vst * (Pbar - Pst); // J + auto VT = Vst * (TK-Tst); // J*K/bar tpr.reaction_volume += VP; tpr.reaction_enthalpy += VP; for( unsigned i=0; iBet = aE; tpr.ln_equilibrium_constant -= tpr.reaction_volume * (Pbar - Pst) / (R_CONSTANT*TK); tpr.log_equilibrium_constant = tpr.ln_equilibrium_constant/lg_to_ln; - tpr.reaction_entropy = tpr.reaction_gibbs_energy - TK*tpr.reaction_entropy; + tpr.reaction_entropy = (tpr.reaction_enthalpy - tpr.reaction_gibbs_energy)/TK; tpr.reaction_internal_energy = tpr.reaction_enthalpy - Pbar*tpr.reaction_volume; tpr.reaction_helmholtz_energy = tpr.reaction_internal_energy - TK*tpr.reaction_entropy; From 15d462ee51c762804cebe13768e898e1e3dc45ca Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 11 Mar 2020 16:42:20 +0100 Subject: [PATCH 065/190] extended with derived units for powers of K^ and bar^ --- ThermoFun/Common/Units.cpp | 19 ++++++++++++++++--- 1 file changed, 16 insertions(+), 3 deletions(-) diff --git a/ThermoFun/Common/Units.cpp b/ThermoFun/Common/Units.cpp index b9d487d5..14159425 100644 --- a/ThermoFun/Common/Units.cpp +++ b/ThermoFun/Common/Units.cpp @@ -65,7 +65,7 @@ struct StringUnit { double factor; string symbol; - int power; + double power; }; struct TemperatureUnit @@ -387,7 +387,20 @@ map derivedUnitsMap = {"eq" , {{1, "eq", 1}}}, {"meq" , {{milli, "eq", 1}}}, {"ueq" , {{micro, "eq", 1}}}, - {"neq" , {{nano, "eq", 1}}} + {"neq" , {{nano, "eq", 1}}}, + + {"K^2" , {{1, "K", 2}}}, + {"K^3" , {{1, "K", 3}}}, + {"K^4" , {{1, "K", 4}}}, + {"K^5" , {{1, "K", 5}}}, + {"K^0.5" , {{1, "K", 0.5}}}, + {"K^1.5" , {{1, "K", 1.5}}}, + + {"bar^2" , {{1, "K", 2}}}, + {"bar^3" , {{1, "K", 3}}}, + {"bar^4" , {{1, "K", 4}}}, + {"bar^5" , {{1, "K", 5}}}, + {"bar^0.5" , {{1, "K", 0.5}}} }; map temperatureUnitsMap = @@ -577,7 +590,7 @@ std::shared_ptr parseUnit(const string& symbol, size_t pos) } } -void parseUnit(const std::shared_ptr& root, DerivedUnit& derivedUnit, int sign) +void parseUnit(const std::shared_ptr& root, DerivedUnit& derivedUnit, double sign) { if(root->str == "*") { From 3ef288a3efd2529bffa9d320be80d02825f75d84 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 11 Mar 2020 16:44:32 +0100 Subject: [PATCH 066/190] converting read units to default upon parsing of data, added ThermoParameters to python api, extended tests for units conversion --- ThermoFun/Common/ParseJsonToData.cpp | 210 +++++++++++-------- ThermoFun/Reaction.cpp | 10 +- ThermoFun/Reaction.h | 4 +- ThermoFun/Reactions/DolejsManning2010.cpp | 4 +- ThermoFun/Reactions/FrantzMarshall.cpp | 4 +- ThermoFun/Reactions/LogK_function_of_T.cpp | 6 +- ThermoFun/Reactions/RyzhenkoBryzgalyn.cpp | 4 +- ThermoFun/Reactions/Volume_function_of_T.cpp | 4 +- ThermoFun/ThermoEngine.cpp | 2 +- pytests/test-database-thermofun.json | 9 +- pytests/test_database.py | 10 + python/pyThermoFun/PyThermoFun.cpp | 3 + python/pyThermoFun/PyThermoFun.hpp | 3 + python/pyThermoFun/pyReaction.cpp | 10 +- python/pyThermoFun/pyThermoParameters.cpp | 65 ++++++ 15 files changed, 228 insertions(+), 120 deletions(-) create mode 100644 python/pyThermoFun/pyThermoParameters.cpp diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index a7632e6a..4c810476 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -13,6 +13,7 @@ #include "ThermoParameters.h" #include "ThermoProperties.h" #include "Common/Exception.h" +#include "Common/Units.hpp" // JSON #include @@ -68,27 +69,103 @@ auto thermoRefPropReac(const json &j) -> ThermoPropertiesReaction; // return false; //} -auto readValueError(const json &j, string propPath, double &val, double &err, string message) -> Reaktoro_::StatusMessage +auto readValueErrorUnit(const json &j, string propPath, double &val, double &err, std::string unit, string message) -> Reaktoro_::StatusMessage { - string sval, serr; + string sval, serr, unit_in_record; Reaktoro_::StatusMessage status = {Reaktoro_::Status::notdefined, message}; + unit_in_record = unit; + + if (j[propPath].contains("/units/0"_json_pointer)) + if (!j[propPath]["units"][0].is_null()) + unit_in_record = j[propPath]["units"][0]; if (j[propPath].contains("/values/0"_json_pointer)) { if (!j[propPath]["values"][0].is_null()) - val = j[propPath]["values"][0].get(); + val = units::convert(j[propPath]["values"][0].get(), unit_in_record, unit); status = {Reaktoro_::Status::read, message}; } if (j[propPath].contains("/errors/0"_json_pointer)) { if (!j[propPath]["errors"][0].is_null()) - err = j[propPath]["errors"][0].get(); + err = units::convert(j[propPath]["errors"][0].get(), unit_in_record, unit); } return status; } +auto convert_values_units(std::vector values, const std::vector &units_from, const std::vector &units_to) -> std::vector +{ + for (size_t i = 0; i < values.size(); i++) + { + std::string from = ""; + std::string to = ""; + if (i < units_from.size()) + from = units_from[i]; + + if (i < units_to.size()) + to = units_to[i]; + + if (from == "") + from = to; + + if (from == "" || to == "") + { + from = "1"; + to = "1"; + } + + values[i] = units::convert(values[i], from, to); + } + return values; +} + +auto read_values_units(const json &j, const std::string &data, const std::vector &units_to) -> std::vector +{ + std::vector units_from; + + //units + if (j.contains(data)) + { + if (j[data].contains("units")) + { + if (!j[data]["units"].is_null()) + units_from = j[data]["units"].get>(); + } + else + units_from = units_to; + + if (j[data].contains("values")) + if (!j[data]["values"].is_null()) + return convert_values_units(j[data]["values"].get>(), units_from, units_to); + } + return {}; +} + +auto read_value_unit(const json &j, const std::string &data, const std::string &unit_to) -> double +{ + std::string unit_from; + + //units + if (j.contains(data)) + { + if (j[data].contains("units")) + { + if (!j[data]["units"][0].is_null()) + unit_from = j[data]["units"][0]; + } + else + unit_from = unit_to; + + if (j[data].contains("values")) + if (!j[data]["values"][0].is_null()) + return units::convert(j[data]["values"][0].get(), unit_from, unit_to); + } + + return 0.0; +} + auto getParameterCoefficients(/*const std::string& data,*/ const SubstanceTPMethodType &type) -> std::unordered_map> { std::unordered_map> coefficients; @@ -103,9 +180,7 @@ auto getParameterCoefficients(/*const std::string& data,*/ const SubstanceTPMeth cout << '2'; break; } - // throw error method not found - return coefficients; } @@ -220,6 +295,7 @@ auto getTPMethods(const json &j, Substance &s) -> void { ThermoParametersSubstance ps; json methods = j["TPMethods"]; + std::string unit_from; for (auto it = methods.begin(); it != methods.end(); ++it) { @@ -232,12 +308,8 @@ auto getTPMethods(const json &j, Substance &s) -> void } } - if (j.contains("/m_expansivity/values/0"_json_pointer)) - if (!j["m_expansivity"]["values"][0].is_null()) - ps.isobaric_expansivity = j["m_expansivity"]["values"][0].get(); - if (j.contains("/m_compressibility/values/0"_json_pointer)) - if (!j["m_compressibility"]["values"][0].is_null()) - ps.isothermal_compresibility = j["m_compressibility"]["values"][0].get(); + ps.isobaric_expansivity = read_value_unit(j, "m_expansivity", "1e-05/K"); + ps.isothermal_compresibility = read_value_unit(j, "m_compressibility", "kbar"); s.setThermoParameters(ps); } @@ -247,23 +319,10 @@ auto thermoParamSubst(const json &j, std::string prop_name, ThermoParametersSubs vector vkbuf; string kbuf; - if (j.contains("/eos_akinfiev_diamond_coeffs/values"_json_pointer)) - if (!j["eos_akinfiev_diamond_coeffs"]["values"].is_null()) - ps.Cp_nonElectrolyte_coeff = j["eos_akinfiev_diamond_coeffs"]["values"].get>(); - - if (j.contains("/eos_birch_murnaghan_coeffs/values"_json_pointer)) - if (!j["eos_birch_murnaghan_coeffs"]["values"].is_null()) - ps.volume_BirchM_coeff = j["eos_birch_murnaghan_coeffs"]["values"].get>(); - - // if (j.contains("eos_churakov_gottschalk_coeffs"))s.resize(vkbuf.size()); - - if (j.contains("/eos_gas_crit_props/values"_json_pointer)) - if (!j["eos_gas_crit_props"]["values"].is_null()) - ps.critical_parameters = j["eos_gas_crit_props"]["values"].get>(); - - if (j.contains("/eos_hkf_coeffs/values"_json_pointer)) - if (!j["eos_hkf_coeffs"]["values"].is_null()) - ps.HKF_parameters = j["eos_hkf_coeffs"]["values"].get>(); + ps.Cp_nonElectrolyte_coeff = read_values_units(j, "eos_akinfiev_diamond_coeffs", {"1", "(cm^3)/g", "(cm^3*K^0.5)/g"}); + // ps.volume_BirchM_coeff = read_values_units(j, "eos_birch_murnaghan_coeffs", {}); + ps.critical_parameters = read_values_units(j, "eos_gas_crit_props", {"K", "Pa", "1", "1"}); + ps.HKF_parameters = read_values_units(j, "eos_hkf_coeffs", {"cal/(mol*bar)", "cal/mol", "(cal*K)/mol", "cal/(mol*K)", "(cal*K)/mol", "cal/mol", "1"}); // temporary fix - need to think how to handle more than 1 TP interval - for new structure - simplified if (prop_name == "cp_ft_equation") @@ -281,48 +340,26 @@ auto thermoParamSubst(const json &j, std::string prop_name, ThermoParametersSubs ps.temperature_intervals.push_back(low_up); } - if (j.contains("/m_heat_capacity_ft_coeffs/values"_json_pointer)) - if (!j["m_heat_capacity_ft_coeffs"]["values"].is_null()) - ps.Cp_coeff.push_back(j["m_heat_capacity_ft_coeffs"]["values"].get>()); - - if (j.contains("/m_phase_trans_props/values"_json_pointer)) - if (!j["m_phase_trans_props"]["values"].is_null()) - ps.phase_transition_prop.push_back(j["m_phase_trans_props"]["values"].get>()); - - if (j.contains("/m_landau_phase_trans_props/values"_json_pointer)) - if (!j["m_landau_phase_trans_props"]["values"].is_null()) - ps.phase_transition_prop.push_back(j["m_landau_phase_trans_props"]["values"].get>()); - - if (j.contains("/phase_transition_prop_Berman/values"_json_pointer)) - if (!j["phase_transition_prop_Berman"]["values"].is_null()) - ps.phase_transition_prop_Berman.push_back(j["phase_transition_prop_Berman"]["values"].get>()); + ps.Cp_coeff.push_back(read_values_units(j, "m_heat_capacity_ft_coeffs", {"J/(mol*K)", "J/(mol*K^2)", "(J*K)/mol", "J/(mol*K^0.5)", "J/(mol*K^3)", "J/(mol*K^4)", "J/(mol*K^5)", "(J*K^2)/mol", "J/mol", "J/(mol*K^1.5)", "J/(mol*K)"})); + ps.phase_transition_prop.push_back(read_values_units(j, "m_phase_trans_props", {"K", "J/(mol*K)", "J/mol", "J/bar", "K/bar"})); + ps.phase_transition_prop.push_back(read_values_units(j, "m_landau_phase_trans_props", {"degC", "J/(mol*K)", "J/bar"})); + ps.solute_holland_powell98_coeff = read_values_units(j, "solute_holland_powell98_coeff", {"kJ/(mol*K^2)"}); + // ps.phase_transition_prop_Berman.push_back(read_values_units(j, "", {}); } auto thermoParamReac(const json &j, ThermoParametersReaction &pr) -> void { - vector vkbuf; + vector vkbuf, units_from, units_to; string kbuf; - if (j.contains("/logk_ft_coeffs/values"_json_pointer)) - if (!j["logk_ft_coeffs"]["values"].is_null()) - pr.reaction_logK_fT_coeff = j["logk_ft_coeffs"]["values"].get>(); - // if (j.contains("logk_pt_values") && !j["logk_pt_values"]["values"].is_null()) // static const char * reacLogKPT = "logk_pt_values.pptv"; // + pr.reaction_logK_fT_coeff = read_values_units(j, "logk_ft_coeffs", {"1", "1/K", "K", "1", "K^2", "1/K^2", "K^0.5"}); + // if (j.contains("logk_pt_values") && !j["logk_pt_values"]["values"].is_null()) // pr.logK_TP_array = j["logk_pt_values"]["values"].get>(); - if (j.contains("/dr_heat_capacity_ft_coeffs/values"_json_pointer)) - if (!j["dr_heat_capacity_ft_coeffs"]["values"].is_null()) - pr.reaction_Cp_fT_coeff = j["dr_heat_capacity_ft_coeffs"]["values"].get>(); - if (j.contains("/dr_volume_fpt_coeffs/values"_json_pointer)) - if (!j["dr_volume_fpt_coeffs"]["values"].is_null()) - pr.reaction_V_fT_coeff = j["dr_volume_fpt_coeffs"]["values"].get>(); - if (j.contains("/dr_ryzhenko_coeffs/values"_json_pointer)) - if (!j["dr_ryzhenko_coeffs"]["values"].is_null()) - pr.reaction_RB_coeff = j["dr_ryzhenko_coeffs"]["values"].get>(); - if (j.contains("/dr_marshall_franck_coeffs/values"_json_pointer)) - if (!j["dr_marshall_franck_coeffs"]["values"].is_null()) - pr.reaction_FM_coeff = j["dr_marshall_franck_coeffs"]["values"].get>(); - if (j.contains("/dr_dolejs_manning10_coeffs/values"_json_pointer)) - if (!j["dr_dolejs_manning10_coeffs"]["values"].is_null()) - pr.reaction_DM10_coeff = j["dr_dolejs_manning10_coeffs"]["values"].get>(); + pr.reaction_Cp_fT_coeff = read_values_units(j, "dr_heat_capacity_ft_coeffs", {"J/(mol*K)", "J/(mol*K^2)", "(J*K)/mol", "J/(mol*K^0.5)", "J/(mol*K^3)"}); + pr.reaction_V_fT_coeff = read_values_units(j, "dr_volume_fpt_coeffs", {"1/K", "1/K^2", "1/K^3", "1/bar", "1/bar^2"}); + pr.reaction_RB_coeff = read_values_units(j, "dr_ryzhenko_coeffs", {"1", "1", "1"}); + pr.reaction_FM_coeff = read_values_units(j, "dr_marshall_franck_coeffs", {"1", "K", "K^2", "K^3", "1", "K", "K^2"}); + pr.reaction_DM10_coeff = read_values_units(j, "dr_dolejs_manning10_coeffs", {"kJ/mol", "J/(mol*K)", "J/(mol*K)", "J/(mol*K^2)", "J/(mol*K)"}); } auto thermoRefPropSubst(const json &j) -> ThermoPropertiesSubstance @@ -331,15 +368,15 @@ auto thermoRefPropSubst(const json &j) -> ThermoPropertiesSubstance string message; if (j.contains("sm_heat_capacity_p")) - tps.heat_capacity_cp.sta = readValueError(j, "sm_heat_capacity_p", tps.heat_capacity_cp.val, tps.heat_capacity_cp.err, message); + tps.heat_capacity_cp.sta = readValueErrorUnit(j, "sm_heat_capacity_p", tps.heat_capacity_cp.val, tps.heat_capacity_cp.err, "J/K/mol", message); if (j.contains("sm_gibbs_energy")) - tps.gibbs_energy.sta = readValueError(j, "sm_gibbs_energy", tps.gibbs_energy.val, tps.gibbs_energy.err, message); + tps.gibbs_energy.sta = readValueErrorUnit(j, "sm_gibbs_energy", tps.gibbs_energy.val, tps.gibbs_energy.err, "J/mol", message); if (j.contains("sm_enthalpy")) - tps.enthalpy.sta = readValueError(j, "sm_enthalpy", tps.enthalpy.val, tps.enthalpy.err, message); + tps.enthalpy.sta = readValueErrorUnit(j, "sm_enthalpy", tps.enthalpy.val, tps.enthalpy.err, "J/mol", message); if (j.contains("sm_entropy_abs")) - tps.entropy.sta = readValueError(j, "sm_entropy_abs", tps.entropy.val, tps.entropy.err, message); + tps.entropy.sta = readValueErrorUnit(j, "sm_entropy_abs", tps.entropy.val, tps.entropy.err, "J/K/mol", message); if (j.contains("sm_volume")) - tps.volume.sta = readValueError(j, "sm_volume", tps.volume.val, tps.volume.err, message); + tps.volume.sta = readValueErrorUnit(j, "sm_volume", tps.volume.val, tps.volume.err, "J/bar", message); return tps; } @@ -350,17 +387,17 @@ auto thermoRefPropReac(const json &j) -> ThermoPropertiesReaction string message; if (j.contains("logKr")) - tpr.log_equilibrium_constant.sta = readValueError(j, "logKr", tpr.log_equilibrium_constant.val, tpr.log_equilibrium_constant.err, message); + tpr.log_equilibrium_constant.sta = readValueErrorUnit(j, "logKr", tpr.log_equilibrium_constant.val, tpr.log_equilibrium_constant.err, "1", message); if (j.contains("drsm_heat_capacity_p")) - tpr.reaction_heat_capacity_cp.sta = readValueError(j, "drsm_heat_capacity_p", tpr.reaction_heat_capacity_cp.val, tpr.reaction_heat_capacity_cp.err, message); + tpr.reaction_heat_capacity_cp.sta = readValueErrorUnit(j, "drsm_heat_capacity_p", tpr.reaction_heat_capacity_cp.val, tpr.reaction_heat_capacity_cp.err, "J/K/mol", message); if (j.contains("drsm_gibbs_energy")) - tpr.reaction_gibbs_energy.sta = readValueError(j, "drsm_gibbs_energy", tpr.reaction_gibbs_energy.val, tpr.reaction_gibbs_energy.err, message); + tpr.reaction_gibbs_energy.sta = readValueErrorUnit(j, "drsm_gibbs_energy", tpr.reaction_gibbs_energy.val, tpr.reaction_gibbs_energy.err, "J/mol", message); if (j.contains("drsm_enthalpy")) - tpr.reaction_enthalpy.sta = readValueError(j, "drsm_enthalpy", tpr.reaction_enthalpy.val, tpr.reaction_enthalpy.err, message); + tpr.reaction_enthalpy.sta = readValueErrorUnit(j, "drsm_enthalpy", tpr.reaction_enthalpy.val, tpr.reaction_enthalpy.err, "J/mol", message); if (j.contains("drsm_entropy")) - tpr.reaction_entropy.sta = readValueError(j, "drsm_entropy", tpr.reaction_entropy.val, tpr.reaction_entropy.err, message); + tpr.reaction_entropy.sta = readValueErrorUnit(j, "drsm_entropy", tpr.reaction_entropy.val, tpr.reaction_entropy.err, "J/K/mol", message); if (j.contains("drsm_volume")) - tpr.reaction_volume.sta = readValueError(j, "drsm_volume", tpr.reaction_volume.val, tpr.reaction_volume.err, message); + tpr.reaction_volume.sta = readValueErrorUnit(j, "drsm_volume", tpr.reaction_volume.val, tpr.reaction_volume.err, "J/bar", message); return tpr; } @@ -407,21 +444,10 @@ auto parseElement(const std::string &data) -> Element if (!j["number"].is_null()) e.setNumber(j["number"].get()); - if (j.contains("/entropy/values/0"_json_pointer)) - if (!j["entropy"]["values"][0].is_null()) - e.setEntropy(j["entropy"]["values"][0].get()); - - if (j.contains("/heat_capacity/values/0"_json_pointer)) - if (!j["heat_capacity"]["values"][0].is_null()) - e.setHeatCapacity(j["heat_capacity"]["values"][0].get()); - - if (j.contains("/atomic_mass/values/0"_json_pointer)) - if (!j["atomic_mass"]["values"][0].is_null()) - e.setMolarMass(j["atomic_mass"]["values"][0].get()); - - if (j.contains("/volume/values/0"_json_pointer)) - if (!j["volume"]["values"][0].is_null()) - e.setVolume(j["volume"]["values"][0].get()); + e.setEntropy(read_value_unit(j, "entropy", "J/(mol*K)")); + e.setHeatCapacity(read_value_unit(j, "heat_capacity", "J/(mol*K)")); + e.setMolarMass(read_value_unit(j, "atomic_mass", "g/mol")); + e.setVolume(read_value_unit(j, "volume", "J/bar")); if (j.contains("class_")) { @@ -478,9 +504,7 @@ auto parseSubstance(const std::string &data) -> Substance if (!j["reaction"].is_null()) s.setReactionSymbol(j["reaction"]); - if (j.contains("mass_per_mole")) - if (!j["mass_per_mole"].is_null()) - s.setMolarMass(j["mass_per_mole"].get()); + s.setMolarMass(read_value_unit(j, "mass_per_mole", "g/mol")); if (j.contains("aggregate_state")) if (!j["aggregate_state"].is_null() && !j["aggregate_state"].empty()) diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 6842651d..34d4c64d 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -255,12 +255,12 @@ auto Reaction::reactants() const -> std::map return pimpl->reactants; } -auto Reaction::thermo_ref_prop() const -> ThermoPropertiesReaction +auto Reaction::thermoReferenceProperties() const -> ThermoPropertiesReaction { return pimpl->thermo_ref_prop; } -auto Reaction::thermo_parameters() const -> ThermoParametersReaction +auto Reaction::thermoParameters() const -> ThermoParametersReaction { return pimpl->thermo_parameters; } @@ -376,7 +376,7 @@ auto Reaction::convert_CpfT_to_logKfT() -> ThermoPropertiesReaction Sr = Rln10 * ( K_fT_Coeff[0] + 2.0*K_fT_Coeff[1]*TK + K_fT_Coeff[3]*(1.0 + log(TK)) - K_fT_Coeff[4]/TK*TK + 3.0*K_fT_Coeff[5]*TK*TK + 0.5*K_fT_Coeff[6]/pow(TK,0.5) ); - auto th_param = thermo_parameters(); + auto th_param = thermoParameters(); th_param.reaction_Cp_fT_coeff = CpCoeff; th_param.reaction_logK_fT_coeff = K_fT_Coeff; setThermoParameters(th_param); @@ -435,7 +435,7 @@ auto Reaction::convert_logKfT_toCpfT(/*MethodCorrT_Thrift::type methodT*/) -> Th } - auto th_param = thermo_parameters(); + auto th_param = thermoParameters(); th_param.reaction_Cp_fT_coeff = CpCoeff; th_param.reaction_logK_fT_coeff = K_fT_Coeff; setThermoParameters(th_param); @@ -494,7 +494,7 @@ auto Reaction::calc_logK_fT_coefficients() -> vd return K_fT_Coeff; -// auto th_param = thermo_parameters(); +// auto th_param = thermoParameters(); // th_param.reaction_logK_fT_coeff = K_fT_Coeff; // setThermoParameters(th_param); } diff --git a/ThermoFun/Reaction.h b/ThermoFun/Reaction.h index 8723b123..778a244e 100644 --- a/ThermoFun/Reaction.h +++ b/ThermoFun/Reaction.h @@ -103,10 +103,10 @@ class Reaction auto reactants() const -> std::map; /// Returns the references proeprties of the reaction - auto thermo_ref_prop() const -> ThermoPropertiesReaction; + auto thermoReferenceProperties() const -> ThermoPropertiesReaction; /// Returns an instance of the defined parameters of the reaction - auto thermo_parameters() const -> ThermoParametersReaction; + auto thermoParameters() const -> ThermoParametersReaction; /// Returns the references temperature (K) auto referenceT() const -> double; diff --git a/ThermoFun/Reactions/DolejsManning2010.cpp b/ThermoFun/Reactions/DolejsManning2010.cpp index d7b9f1ad..aa208477 100644 --- a/ThermoFun/Reactions/DolejsManning2010.cpp +++ b/ThermoFun/Reactions/DolejsManning2010.cpp @@ -7,12 +7,12 @@ auto thermoPropertiesDolejsManning2010(Reaktoro_::Temperature TK, Reaktoro_::Pre { ThermoPropertiesReaction tpr; -// auto ref_tpr = reaction.thermo_ref_prop(); +// auto ref_tpr = reaction.thermoReferenceProperties(); auto RHOw = wp.density/1000; // in g/cm3 auto ALPw = wp.Alpha; auto BETw = wp.Beta*1e05; auto dALPdTw = wp.dAldT; - auto DMcoef = reaction.thermo_parameters().reaction_DM10_coeff; + auto DMcoef = reaction.thermoParameters().reaction_DM10_coeff; auto dRHOdT = -ALPw*RHOw; auto dRHOdP = BETw*RHOw; diff --git a/ThermoFun/Reactions/FrantzMarshall.cpp b/ThermoFun/Reactions/FrantzMarshall.cpp index 209ee16c..f5bbce70 100644 --- a/ThermoFun/Reactions/FrantzMarshall.cpp +++ b/ThermoFun/Reactions/FrantzMarshall.cpp @@ -7,12 +7,12 @@ auto thermoPropertiesFrantzMarshall(Reaktoro_::Temperature TK, Reaktoro_::Pressu { ThermoPropertiesReaction tpr; -// auto ref_tpr = reaction.thermo_ref_prop(); +// auto ref_tpr = reaction.thermoReferenceProperties(); auto RHO = wp.density/1000; // in g/cm3 auto ALP = wp.Alpha; auto BET = wp.Beta*1e05; auto dALPdT = wp.dAldT; - auto MFcoef = reaction.thermo_parameters().reaction_FM_coeff; + auto MFcoef = reaction.thermoParameters().reaction_FM_coeff; auto dRHOdT = -ALP*RHO; auto dRHOdP = BET*RHO; diff --git a/ThermoFun/Reactions/LogK_function_of_T.cpp b/ThermoFun/Reactions/LogK_function_of_T.cpp index 58a09237..428c5f62 100644 --- a/ThermoFun/Reactions/LogK_function_of_T.cpp +++ b/ThermoFun/Reactions/LogK_function_of_T.cpp @@ -10,9 +10,9 @@ auto thermoPropertiesReaction_LogK_fT(Reaktoro_::Temperature TK, Reaktoro_::Pres auto Rln10 = R_CONSTANT * lg_to_ln; auto R_T = TK * R_CONSTANT; - auto ref_tpr = reaction.thermo_ref_prop(); - auto A = reaction.thermo_parameters().reaction_logK_fT_coeff; - auto Cp = reaction.thermo_parameters().reaction_Cp_fT_coeff; + auto ref_tpr = reaction.thermoReferenceProperties(); + auto A = reaction.thermoParameters().reaction_logK_fT_coeff; + auto Cp = reaction.thermoParameters().reaction_Cp_fT_coeff; auto dVr = ref_tpr.reaction_volume; //Gr = rc[q].Gs[0]; auto dHr = ref_tpr.reaction_enthalpy; auto dSr = ref_tpr.reaction_entropy; diff --git a/ThermoFun/Reactions/RyzhenkoBryzgalyn.cpp b/ThermoFun/Reactions/RyzhenkoBryzgalyn.cpp index 8339b0a7..1804f62b 100644 --- a/ThermoFun/Reactions/RyzhenkoBryzgalyn.cpp +++ b/ThermoFun/Reactions/RyzhenkoBryzgalyn.cpp @@ -7,12 +7,12 @@ auto thermoPropertiesRyzhenkoBryzgalin(Reaktoro_::Temperature TK, Reaktoro_::Pre ThermoPropertiesReaction tpr; -// auto ref_tpr = reaction.thermo_ref_prop(); +// auto ref_tpr = reaction.thermoReferenceProperties(); auto RHO = wp.density / 1000; // check units auto ALP = wp.Alpha; auto BET = wp.Beta; auto dALPdT = wp.dAldT; - auto RBcoef = reaction.thermo_parameters().reaction_RB_coeff; + auto RBcoef = reaction.thermoParameters().reaction_RB_coeff; auto dRHOdT = -ALP*RHO; auto dRHOdP = BET*RHO; diff --git a/ThermoFun/Reactions/Volume_function_of_T.cpp b/ThermoFun/Reactions/Volume_function_of_T.cpp index 3901edfa..6eb189ca 100644 --- a/ThermoFun/Reactions/Volume_function_of_T.cpp +++ b/ThermoFun/Reactions/Volume_function_of_T.cpp @@ -7,11 +7,11 @@ namespace ThermoFun { auto thermoPropertiesReaction_Vol_fT(Reaktoro_::Temperature TK, Reaktoro_::Pressure Pbar, Reaction reaction, ThermoPropertiesReaction tpr) -> ThermoPropertiesReaction { - auto prop_ref = reaction.thermo_ref_prop(); + auto prop_ref = reaction.thermoReferenceProperties(); auto Pst = reaction.referenceP(); auto Vst = prop_ref.reaction_volume; auto Tst = reaction.referenceT(); - auto a = reaction.thermo_parameters().reaction_V_fT_coeff; + auto a = reaction.thermoParameters().reaction_V_fT_coeff; // if( (methodP == MethodCorrP_Thrift::type::CPM_VKE || methodP == MethodCorrP_Thrift::type::CPM_VBE) && rc[q].DVt ) // { // calc on equation V(P,T) diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 201e6e1d..5e1941b0 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -603,7 +603,7 @@ struct ThermoEngine::Impl auto VP = tpr.reaction_volume * (P_-Pref); tpr.reaction_gibbs_energy += VP; tpr.reaction_enthalpy += VP; - auto Vref = pref.workReaction.thermo_ref_prop().reaction_volume; + auto Vref = pref.workReaction.thermoReferenceProperties().reaction_volume; tpr.log_equilibrium_constant -= Vref *(P_-Pref)/(R_CONSTANT*T)/lg_to_ln; tpr.reaction_entropy = (tpr.reaction_enthalpy - tpr.reaction_gibbs_energy)/T; tpr.reaction_internal_energy = tpr.reaction_enthalpy - P_*tpr.reaction_volume; diff --git a/pytests/test-database-thermofun.json b/pytests/test-database-thermofun.json index fd9dd870..60588d4b 100644 --- a/pytests/test-database-thermofun.json +++ b/pytests/test-database-thermofun.json @@ -112,7 +112,7 @@ 6.4145998954773, -27091, 16.743900299072, - -10465, + -43785.56, 53240, 0 ], @@ -122,7 +122,7 @@ "(cal*K)/mol", "cal/(mol*K)", "(cal*K)/mol", - "cal/mol" + "J/mol" ], "names": [ "a1", @@ -456,13 +456,16 @@ }, "drsm_heat_capacity_p": { "values": [ - -2598.484998 + -2.598484998 ], "status": [ {} ], "errors": [ 0 + ], + "units": [ + "kJ/(mol*K)" ] }, "drsm_gibbs_energy": { diff --git a/pytests/test_database.py b/pytests/test_database.py index d422b4b8..696e3d51 100644 --- a/pytests/test_database.py +++ b/pytests/test_database.py @@ -25,6 +25,16 @@ def test_parsing_substance(self): assert self.database.getSubstance("Al(OH)2+").thermoReferenceProperties().entropy.val == -27.530000686646 # J/(mol*K) assert self.database.getSubstance("Al(OH)2+").thermoReferenceProperties().heat_capacity_cp.val == 40.865230560303 # J/(mol*K) assert self.database.getSubstance("Al(OH)2+").thermoReferenceProperties().volume.val == 0.38507527112961 # J/bar + assert self.database.getSubstance("Al(OH)2+").thermoParameters().HKF_parameters[0] == 0.24940000474453003 # "cal/(mol*bar)" + assert self.database.getSubstance("Al(OH)2+").thermoParameters().HKF_parameters[1] == -169.08999633789 + assert self.database.getSubstance("Al(OH)2+").thermoParameters().HKF_parameters[2] == 6.4145998954773 + assert self.database.getSubstance("Al(OH)2+").thermoParameters().HKF_parameters[3] == -27091 + assert self.database.getSubstance("Al(OH)2+").thermoParameters().HKF_parameters[4] == 16.743900299072 + assert self.database.getSubstance("Al(OH)2+").thermoParameters().HKF_parameters[5] == -10465 + assert self.database.getSubstance("Al(OH)2+").thermoParameters().HKF_parameters[6] == 53240 + def test_parsing_reaction(self): + assert self.database.getReaction("Meionite-Ca").thermoReferenceProperties().log_equilibrium_constant.val == 80.875017 # "1" + assert self.database.getReaction("Meionite-Ca").thermoReferenceProperties().reaction_heat_capacity_cp.val == -2598.4849980000004 # J/(mol*K) def test_append_data(self): self.database.appendData('pytests/Substances/Solute/test-hkf-thermofun.json') diff --git a/python/pyThermoFun/PyThermoFun.cpp b/python/pyThermoFun/PyThermoFun.cpp index aa78cbbc..e123c942 100644 --- a/python/pyThermoFun/PyThermoFun.cpp +++ b/python/pyThermoFun/PyThermoFun.cpp @@ -29,6 +29,9 @@ PYBIND11_MODULE(PyThermoFun, m) exportThermoPropertiesReaction(m); exportElectroPropertiesSolvent(m); exportPropertiesSolvent(m); + // Parameters + exportThermoParametersReaction(m); + exportThermoParametersSubstance(m); // Core module exportThermoEngine(m); exportThermoBatch(m); diff --git a/python/pyThermoFun/PyThermoFun.hpp b/python/pyThermoFun/PyThermoFun.hpp index 5d619fb6..940b542c 100644 --- a/python/pyThermoFun/PyThermoFun.hpp +++ b/python/pyThermoFun/PyThermoFun.hpp @@ -29,6 +29,9 @@ namespace ThermoFun { void exportThermoPropertiesReaction(py::module& m); void exportElectroPropertiesSolvent(py::module& m); void exportPropertiesSolvent(py::module& m); + // Parameters + void exportThermoParametersReaction(py::module& m); + void exportThermoParametersSubstance(py::module& m); // Core module void exportThermoEngine(py::module& m); void exportThermoBatch(py::module& m); diff --git a/python/pyThermoFun/pyReaction.cpp b/python/pyThermoFun/pyReaction.cpp index 224e79f9..1a636e04 100644 --- a/python/pyThermoFun/pyReaction.cpp +++ b/python/pyThermoFun/pyReaction.cpp @@ -38,7 +38,7 @@ void exportReaction(py::module& m) .def("setEquation", &Reaction::setEquation,"Set the equation of the Reaction") .def("setReactants", &Reaction::setReactants,"Set map of reactant symbols") .def("setReferenceT", &Reaction::setReferenceT,"Set reference temperature fo the standard properties of reaction (K)") - .def("setReferenceP", &Reaction::setReferenceP,"Set references pressure for the standard proeprties of reaction (Pa)") + .def("setReferenceP", &Reaction::setReferenceP,"Set references pressure for the standard properties of reaction (Pa)") .def("setLowerT", &Reaction::setLowerT,"Set upper temperature limit of the correction method (K)") .def("setLowerP", &Reaction::setLowerP,"Set upper presure limit of the correction method (Pa)") .def("setUpperT", &Reaction::setUpperT,"Set lower temperature limit of the correction method (K)") @@ -46,16 +46,16 @@ void exportReaction(py::module& m) .def("setMethodGenEoS", &Reaction::setMethodGenEoS,"Set the code for general EOS calculation method") .def("setMethod_T", &Reaction::setMethod_T,"Set the code for the temperature correction method") .def("setMethod_P", &Reaction::setMethod_P,"Set the code for the pressure correction method") - .def("setThermoReferenceProperties", &Reaction::setThermoReferenceProperties,"Set the references proeprties of reaction") - .def("setThermoParameters", &Reaction::setThermoParameters,"Set the parameters used for calculating the proeprties of reaction at T and P") + .def("setThermoReferenceProperties", &Reaction::setThermoReferenceProperties,"Set the references properties of reaction") + .def("setThermoParameters", &Reaction::setThermoParameters,"Set the parameters used for calculating the properties of reaction at T and P") .def("setJsonString", &Reaction::setJsonString, "Set the record as a json string") .def("fromEquation", &Reaction::fromEquation, "Initialize the reaction using a reaction equation") .def("name", &Reaction::name,"Returns the name of the chemical Reaction") .def("symbol", &Reaction::symbol,"Returns the symbol of the Reaction") .def("equation", &Reaction::equation,"Returns the equation of the Reaction") .def("reactants", &Reaction::reactants,"Returns the map of reactants symbols and their coefficients") - .def("thermo_ref_prop", &Reaction::thermo_ref_prop,"Returns the references proeprties of the reaction") - .def("thermo_parameters", &Reaction::thermo_parameters,"Returns an instance of the defined parameters of the reaction") + .def("thermoReferenceProperties", &Reaction::thermoReferenceProperties,"Returns the references properties of the reaction") + .def("thermoParameters", &Reaction::thermoParameters,"Returns an instance of the defined parameters of the reaction") .def("referenceT", &Reaction::referenceT,"Returns the references temperature (K)") .def("referenceP", &Reaction::referenceP,"Returns the references pressure (Pa)") .def("lowerT", &Reaction::lowerT,"Return upper temperature limit of the correction method (K)") diff --git a/python/pyThermoFun/pyThermoParameters.cpp b/python/pyThermoFun/pyThermoParameters.cpp new file mode 100644 index 00000000..2f7bd0eb --- /dev/null +++ b/python/pyThermoFun/pyThermoParameters.cpp @@ -0,0 +1,65 @@ +// This file is part of ThermoFun https://bitbucket.org/gems4/thermofun/ +// ThermoFun is a framework for delivering standard state thermodynamic data. +// +// Copyright (c) 2016-2018 G.D.Miron, D.A.Kulik, A.Leal +// +// ThermoFun is free software: you can redistribute it and/or modify +// it under the terms of the GNU Lesser General Public License as +// published by the Free Software Foundation, either version 3 of +// the License, or (at your option) any later version. + +// ThermoFun is distributed in the hope that it will be useful, +// but WITHOUT ANY WARRANTY; without even the implied warranty of +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +// GNU Lesser General Public License for more details. + +// You should have received a copy of the GNU General Public License +// along with ThermoFun code. If not, see . + +// pybind11 includes +#include +#include +namespace py = pybind11; + +#include + +namespace ThermoFun { + +void exportThermoParametersSubstance(py::module& m) +{ + py::class_(m, "ThermoParametersSubstance") + .def(py::init<>()) + .def_readwrite("isothermal_compresibility", &ThermoParametersSubstance::isothermal_compresibility) + .def_readwrite("isobaric_expansivity", &ThermoParametersSubstance::isobaric_expansivity) + .def_readwrite("temperature_intervals", &ThermoParametersSubstance::temperature_intervals) + .def_readwrite("pressure_intervals", &ThermoParametersSubstance::pressure_intervals) + .def_readwrite("Cp_coeff", &ThermoParametersSubstance::Cp_coeff) + .def_readwrite("Cp_nonElectrolyte_coeff", &ThermoParametersSubstance::Cp_nonElectrolyte_coeff) + .def_readwrite("phase_transition_prop", &ThermoParametersSubstance::phase_transition_prop) + .def_readwrite("phase_transition_prop_Berman", &ThermoParametersSubstance::phase_transition_prop_Berman) + .def_readwrite("HKF_parameters", &ThermoParametersSubstance::HKF_parameters) + .def_readwrite("volume_coeff", &ThermoParametersSubstance::volume_coeff) + .def_readwrite("critical_parameters", &ThermoParametersSubstance::critical_parameters) + .def_readwrite("volume_BirchM_coeff", &ThermoParametersSubstance::volume_BirchM_coeff) + .def_readwrite("empirical_coeff", &ThermoParametersSubstance::empirical_coeff) + .def_readwrite("solute_holland_powell98_coeff", &ThermoParametersSubstance::solute_holland_powell98_coeff) + ; +} + +void exportThermoParametersReaction(py::module& m) +{ + py::class_(m, "ThermoParametersReaction") + .def(py::init<>()) + .def_readwrite("temperature_intervals", &ThermoParametersReaction::temperature_intervals) + .def_readwrite("pressure_intervals", &ThermoParametersReaction::pressure_intervals) + .def_readwrite("reaction_logK_fT_coeff", &ThermoParametersReaction::reaction_logK_fT_coeff) + .def_readwrite("logK_TP_array", &ThermoParametersReaction::logK_TP_array) + .def_readwrite("reaction_Cp_fT_coeff", &ThermoParametersReaction::reaction_Cp_fT_coeff) + .def_readwrite("reaction_V_fT_coeff", &ThermoParametersReaction::reaction_V_fT_coeff) + .def_readwrite("reaction_RB_coeff", &ThermoParametersReaction::reaction_RB_coeff) + .def_readwrite("reaction_FM_coeff", &ThermoParametersReaction::reaction_FM_coeff) + .def_readwrite("reaction_DM10_coeff", &ThermoParametersReaction::reaction_DM10_coeff) + ; +} + +} // namespace ThermoFun \ No newline at end of file From 677e8b211b97754b488cb77a82c8daaf368b167e Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 11 Mar 2020 17:05:56 +0100 Subject: [PATCH 067/190] added test for cp of reaction at high T and P --- pytests/test_thermoengine.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index 98d97889..17625d96 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -11,5 +11,7 @@ def setUp(self): def test_properties_reaction_from_equation(self): assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-8.48014, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Al+3 + 4 H2O@ + 0Ca+2= 1Al(OH)4- + 4 \n H+").log_equilibrium_constant.val == pytest.approx(-22.3085, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(423.15, 0, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-10.10169, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(873.15, 3000e5, "Cal = Ca+2 + CO3-2").reaction_heat_capacity_cp.val == pytest.approx(-718.75763, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_gibbs_energy.ddt == pytest.approx( -self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_entropy.val, 1e-5, 1e-14) From d8b1e9a0d1ac0334c1395175f935ccdb89130bff Mon Sep 17 00:00:00 2001 From: dmiron Date: Thu, 12 Mar 2020 13:52:25 +0100 Subject: [PATCH 068/190] fix for units conversion, extended tests with landau, BM, AD models --- ThermoFun/Common/ParseJsonToData.cpp | 81 +++-- ThermoFun/Substances/Solids/SolidHPLandau.cpp | 5 +- .../Substances/Solids/SolidMurnaghanHP98.cpp | 2 +- ThermoFun/ThermoParameters.h | 3 + pytests/test-database-thermofun.json | 150 +++++++++ pytests/test-thermoengine-thermofun.json | 284 ++++++++++++++++++ pytests/test_database.py | 3 +- pytests/test_thermoengine.py | 11 + python/pyThermoFun/pyThermoParameters.cpp | 1 + 9 files changed, 507 insertions(+), 33 deletions(-) diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index 4c810476..e75e6311 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -121,13 +121,15 @@ auto convert_values_units(std::vector values, const std::vector &units_to) -> std::vector +auto read_values_units(const json &j, const std::string &data, std::vector &values, const std::vector &units_to) -> void { std::vector units_from; //units if (j.contains(data)) { + if (data == "m_landau_phase_trans_props") + std::cout << j[data]["values"] << std::endl; if (j[data].contains("units")) { if (!j[data]["units"].is_null()) @@ -138,12 +140,11 @@ auto read_values_units(const json &j, const std::string &data, const std::vector if (j[data].contains("values")) if (!j[data]["values"].is_null()) - return convert_values_units(j[data]["values"].get>(), units_from, units_to); + values = convert_values_units(j[data]["values"].get>(), units_from, units_to); } - return {}; } -auto read_value_unit(const json &j, const std::string &data, const std::string &unit_to) -> double +auto read_value_unit(const json &j, const std::string &data, double& value, const std::string &unit_to) -> double { std::string unit_from; @@ -158,12 +159,24 @@ auto read_value_unit(const json &j, const std::string &data, const std::string & else unit_from = unit_to; + // temporary fix (error in database) + double factor = 1.0; + if (data == "m_expansivity" && unit_from == "kbar") + { + unit_from = "1/K"; + factor = 1e5; + } + + if (data == "m_compressibility" && unit_from == "1e-05/K") + { + unit_from = "kbar"; + factor = 1; + } + if (j[data].contains("values")) if (!j[data]["values"][0].is_null()) - return units::convert(j[data]["values"][0].get(), unit_from, unit_to); + value = units::convert(j[data]["values"][0].get() * factor, unit_from, unit_to); } - - return 0.0; } auto getParameterCoefficients(/*const std::string& data,*/ const SubstanceTPMethodType &type) -> std::unordered_map> @@ -308,8 +321,8 @@ auto getTPMethods(const json &j, Substance &s) -> void } } - ps.isobaric_expansivity = read_value_unit(j, "m_expansivity", "1e-05/K"); - ps.isothermal_compresibility = read_value_unit(j, "m_compressibility", "kbar"); + read_value_unit(j, "m_expansivity", ps.isobaric_expansivity, "1/K"); + read_value_unit(j, "m_compressibility", ps.isothermal_compresibility, "kbar"); s.setThermoParameters(ps); } @@ -319,10 +332,10 @@ auto thermoParamSubst(const json &j, std::string prop_name, ThermoParametersSubs vector vkbuf; string kbuf; - ps.Cp_nonElectrolyte_coeff = read_values_units(j, "eos_akinfiev_diamond_coeffs", {"1", "(cm^3)/g", "(cm^3*K^0.5)/g"}); + read_values_units(j, "eos_akinfiev_diamond_coeffs", ps.Cp_nonElectrolyte_coeff, {"1", "(cm^3)/g", "(cm^3*K^0.5)/g"}); // ps.volume_BirchM_coeff = read_values_units(j, "eos_birch_murnaghan_coeffs", {}); - ps.critical_parameters = read_values_units(j, "eos_gas_crit_props", {"K", "Pa", "1", "1"}); - ps.HKF_parameters = read_values_units(j, "eos_hkf_coeffs", {"cal/(mol*bar)", "cal/mol", "(cal*K)/mol", "cal/(mol*K)", "(cal*K)/mol", "cal/mol", "1"}); + read_values_units(j, "eos_gas_crit_props", ps.critical_parameters, {"K", "Pa", "1", "1"}); + read_values_units(j, "eos_hkf_coeffs", ps.HKF_parameters, {"cal/(mol*bar)", "cal/mol", "(cal*K)/mol", "cal/(mol*K)", "(cal*K)/mol", "cal/mol", "1"}); // temporary fix - need to think how to handle more than 1 TP interval - for new structure - simplified if (prop_name == "cp_ft_equation") @@ -339,11 +352,15 @@ auto thermoParamSubst(const json &j, std::string prop_name, ThermoParametersSubs } ps.temperature_intervals.push_back(low_up); } - - ps.Cp_coeff.push_back(read_values_units(j, "m_heat_capacity_ft_coeffs", {"J/(mol*K)", "J/(mol*K^2)", "(J*K)/mol", "J/(mol*K^0.5)", "J/(mol*K^3)", "J/(mol*K^4)", "J/(mol*K^5)", "(J*K^2)/mol", "J/mol", "J/(mol*K^1.5)", "J/(mol*K)"})); - ps.phase_transition_prop.push_back(read_values_units(j, "m_phase_trans_props", {"K", "J/(mol*K)", "J/mol", "J/bar", "K/bar"})); - ps.phase_transition_prop.push_back(read_values_units(j, "m_landau_phase_trans_props", {"degC", "J/(mol*K)", "J/bar"})); - ps.solute_holland_powell98_coeff = read_values_units(j, "solute_holland_powell98_coeff", {"kJ/(mol*K^2)"}); + std::vector cp, ph; + read_values_units(j, "m_heat_capacity_ft_coeffs", cp, {"J/(mol*K)", "J/(mol*K^2)", "(J*K)/mol", "J/(mol*K^0.5)", "J/(mol*K^3)", "J/(mol*K^4)", "J/(mol*K^5)", "(J*K^2)/mol", "J/mol", "J/(mol*K^1.5)", "J/(mol*K)"}); + if (cp.size()>0) + ps.Cp_coeff.push_back(cp); + read_values_units(j, "m_phase_trans_props", ph, {"K", "J/(mol*K)", "J/mol", "J/bar", "K/bar"}); + if (ph.size()>0) + ps.phase_transition_prop.push_back(ph); + read_values_units(j, "m_landau_phase_trans_props", ps.m_landau_phase_trans_props, {"degC", "J/(mol*K)", "J/bar"}); + read_values_units(j, "solute_holland_powell98_coeff", ps.solute_holland_powell98_coeff, {"kJ/(mol*K^2)"}); // ps.phase_transition_prop_Berman.push_back(read_values_units(j, "", {}); } @@ -352,14 +369,14 @@ auto thermoParamReac(const json &j, ThermoParametersReaction &pr) -> void vector vkbuf, units_from, units_to; string kbuf; - pr.reaction_logK_fT_coeff = read_values_units(j, "logk_ft_coeffs", {"1", "1/K", "K", "1", "K^2", "1/K^2", "K^0.5"}); + read_values_units(j, "logk_ft_coeffs", pr.reaction_logK_fT_coeff, {"1", "1/K", "K", "1", "K^2", "1/K^2", "K^0.5"}); // if (j.contains("logk_pt_values") && !j["logk_pt_values"]["values"].is_null()) // pr.logK_TP_array = j["logk_pt_values"]["values"].get>(); - pr.reaction_Cp_fT_coeff = read_values_units(j, "dr_heat_capacity_ft_coeffs", {"J/(mol*K)", "J/(mol*K^2)", "(J*K)/mol", "J/(mol*K^0.5)", "J/(mol*K^3)"}); - pr.reaction_V_fT_coeff = read_values_units(j, "dr_volume_fpt_coeffs", {"1/K", "1/K^2", "1/K^3", "1/bar", "1/bar^2"}); - pr.reaction_RB_coeff = read_values_units(j, "dr_ryzhenko_coeffs", {"1", "1", "1"}); - pr.reaction_FM_coeff = read_values_units(j, "dr_marshall_franck_coeffs", {"1", "K", "K^2", "K^3", "1", "K", "K^2"}); - pr.reaction_DM10_coeff = read_values_units(j, "dr_dolejs_manning10_coeffs", {"kJ/mol", "J/(mol*K)", "J/(mol*K)", "J/(mol*K^2)", "J/(mol*K)"}); + read_values_units(j, "dr_heat_capacity_ft_coeffs", pr.reaction_Cp_fT_coeff, {"J/(mol*K)", "J/(mol*K^2)", "(J*K)/mol", "J/(mol*K^0.5)", "J/(mol*K^3)"}); + read_values_units(j, "dr_volume_fpt_coeffs", pr.reaction_V_fT_coeff, {"1/K", "1/K^2", "1/K^3", "1/bar", "1/bar^2"}); + read_values_units(j, "dr_ryzhenko_coeffs", pr.reaction_RB_coeff, {"1", "1", "1"}); + read_values_units(j, "dr_marshall_franck_coeffs", pr.reaction_FM_coeff, {"1", "K", "K^2", "K^3", "1", "K", "K^2"}); + read_values_units(j, "dr_dolejs_manning10_coeffs", pr.reaction_DM10_coeff, {"kJ/mol", "J/(mol*K)", "J/(mol*K)", "J/(mol*K^2)", "J/(mol*K)"}); } auto thermoRefPropSubst(const json &j) -> ThermoPropertiesSubstance @@ -443,11 +460,15 @@ auto parseElement(const std::string &data) -> Element if (j.contains("number")) if (!j["number"].is_null()) e.setNumber(j["number"].get()); - - e.setEntropy(read_value_unit(j, "entropy", "J/(mol*K)")); - e.setHeatCapacity(read_value_unit(j, "heat_capacity", "J/(mol*K)")); - e.setMolarMass(read_value_unit(j, "atomic_mass", "g/mol")); - e.setVolume(read_value_unit(j, "volume", "J/bar")); + double val; + read_value_unit(j, "entropy", val, "J/(mol*K)"); + e.setEntropy(val); + read_value_unit(j, "heat_capacity",val, "J/(mol*K)"); + e.setHeatCapacity(val); + read_value_unit(j, "atomic_mass",val, "g/mol"); + e.setMolarMass(val); + read_value_unit(j, "volume",val, "J/bar"); + e.setVolume(val); if (j.contains("class_")) { @@ -504,7 +525,9 @@ auto parseSubstance(const std::string &data) -> Substance if (!j["reaction"].is_null()) s.setReactionSymbol(j["reaction"]); - s.setMolarMass(read_value_unit(j, "mass_per_mole", "g/mol")); + double val; + read_value_unit(j, "mass_per_mole", val, "g/mol"); + s.setMolarMass(val); if (j.contains("aggregate_state")) if (!j["aggregate_state"].is_null() && !j["aggregate_state"].empty()) diff --git a/ThermoFun/Substances/Solids/SolidHPLandau.cpp b/ThermoFun/Substances/Solids/SolidHPLandau.cpp index b4779951..b583dd31 100644 --- a/ThermoFun/Substances/Solids/SolidHPLandau.cpp +++ b/ThermoFun/Substances/Solids/SolidHPLandau.cpp @@ -9,12 +9,13 @@ namespace ThermoFun { auto thermoPropertiesHPLandau(Reaktoro_::Temperature TK, Reaktoro_::Pressure Pbar, Substance subst, ThermoPropertiesSubstance tps) -> ThermoPropertiesSubstance { Reaktoro_::ThermoScalar Tcr, Qq, dQq; - vector transProp= subst.thermoParameters().phase_transition_prop[0]; + vector transProp = subst.thermoParameters().m_landau_phase_trans_props; // auto (P/1000) = Reaktoro::Pressure (p.val /1000); // in kbar auto TrK = subst.referenceT(); if (transProp.size() < 3) { + std::cout << transProp.size() << " " << std::endl; errorModelParameters("transition properties", "HP Landau", __LINE__, __FILE__); } @@ -24,7 +25,7 @@ auto thermoPropertiesHPLandau(Reaktoro_::Temperature TK, Reaktoro_::Pressure Pba auto Vmax = transProp[2]; auto k298 = subst.thermoParameters().isothermal_compresibility; // This is the bulk modulus k in kbar at 298 K! - auto a0 = subst.thermoParameters().isobaric_expansivity; // This is the a parameter (at one bar) in 1/K ! + auto a0 = subst.thermoParameters().isobaric_expansivity*1e-05; // This is the a parameter (at one bar) in 1/K! if ( Smax <= 0) Smax = 1.0e-20; diff --git a/ThermoFun/Substances/Solids/SolidMurnaghanHP98.cpp b/ThermoFun/Substances/Solids/SolidMurnaghanHP98.cpp index 8e84e9ca..ab8c8012 100644 --- a/ThermoFun/Substances/Solids/SolidMurnaghanHP98.cpp +++ b/ThermoFun/Substances/Solids/SolidMurnaghanHP98.cpp @@ -13,7 +13,7 @@ auto thermoPropertiesMinMurnaghanEOSHP98(Reaktoro_::Temperature TK, Reaktoro_::P auto P_Pst = Pbar - Pst; auto T_Tst = TK -Tst; auto k0 = subst.thermoParameters().isothermal_compresibility; // bulk modulus k in kbar at 298 K - auto a0 = subst.thermoParameters().isobaric_expansivity; // in 1/K + auto a0 = subst.thermoParameters().isobaric_expansivity*1e-05; // in 1/K auto dg = tps.gibbs_energy; auto ds = tps.entropy; diff --git a/ThermoFun/ThermoParameters.h b/ThermoFun/ThermoParameters.h index afc2b259..c14656f3 100644 --- a/ThermoFun/ThermoParameters.h +++ b/ThermoFun/ThermoParameters.h @@ -97,6 +97,9 @@ struct ThermoParametersSubstance /// Properties of phase transition (Berman): Tr; Tft; tilt; l1,l2 (reserved) vvd phase_transition_prop_Berman; + // HP Landau + vd m_landau_phase_trans_props; + // ParamsHKF HKF_param; /// Empirical coefficients of HKF EOS (a1, a2, a3, a4, c1, c2, w0) diff --git a/pytests/test-database-thermofun.json b/pytests/test-database-thermofun.json index 60588d4b..44c60f5b 100644 --- a/pytests/test-database-thermofun.json +++ b/pytests/test-database-thermofun.json @@ -87,6 +87,156 @@ "[1992JOH/OEL]" ] }, + { + "name": "Quartz (q)", + "symbol": "Quartz", + "formula": "SiO2", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 2273.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 110.69999694824, + -0.0051890001632273, + 0, + -1128.3000488281, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "5": "landau_holland_powell98" + }, + "m_landau_phase_trans_props": { + "values": [ + 573.84997558594, + 4.9499998092651, + 0.11879999935627 + ] + } + }, + { + "method": { + "38": "mv_eos_murnaghan_hp98" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 44.89091873169 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -856433 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -910830 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 41.5 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 2.2688000202179 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "m_compressibility": { + "values": [ + 750 + ], + "units": [ + "1e-05/K" + ] + }, + "m_expansivity": { + "values": [ + 0.0000064999999267457 + ], + "units": [ + "kbar" + ] + }, + "datasources": [ + "[1998HOL/POW]" + ] + }, { "name": "Al(OH)2+", "symbol": "Al(OH)2+", diff --git a/pytests/test-thermoengine-thermofun.json b/pytests/test-thermoengine-thermofun.json index 0201d2e9..d2d266c8 100644 --- a/pytests/test-thermoengine-thermofun.json +++ b/pytests/test-thermoengine-thermofun.json @@ -509,6 +509,290 @@ "[1998SHO/EA]" ] }, + { + "name": "CO2 (aq)", + "symbol": "CO2@", + "formula": "CO2@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1773.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 65.68229675293, + 0.011197299696505, + 280403, + -599.12902832031, + -0.0000039157198443718, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "4": "solute_aknifiev_diamond03" + }, + "eos_akinfiev_diamond_coeffs": { + "values": [ + -0.08500000089407, + -8.8320999145508, + 11.268400192261, + 0, + 0, + 0, + 0 + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 209.74876403809 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -386030 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -413337 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 119.29000091553 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 3.2702753543854 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "[2017MIR/WAG]", + "[2003AKI/DIA]" + ] + }, + { + "name": "Quartz (q)", + "symbol": "Quartz", + "formula": "SiO2", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 2273.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 110.69999694824, + -0.0051890001632273, + 0, + -1128.3000488281, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "5": "landau_holland_powell98" + }, + "m_landau_phase_trans_props": { + "values": [ + 573.84997558594, + 4.9499998092651, + 0.11879999935627 + ] + } + }, + { + "method": { + "38": "mv_eos_murnaghan_hp98" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 44.89091873169 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -856433 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -910830 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 41.5 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 2.2688000202179 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "m_compressibility": { + "values": [ + 750 + ], + "units": [ + "1e-05/K" + ] + }, + "m_expansivity": { + "values": [ + 0.0000064999999267457 + ], + "units": [ + "kbar" + ] + }, + "datasources": [ + "[1998HOL/POW]" + ] + }, { "name": "Ca+2 ion", "symbol": "Ca+2", diff --git a/pytests/test_database.py b/pytests/test_database.py index 696e3d51..28cadfd7 100644 --- a/pytests/test_database.py +++ b/pytests/test_database.py @@ -32,6 +32,7 @@ def test_parsing_substance(self): assert self.database.getSubstance("Al(OH)2+").thermoParameters().HKF_parameters[4] == 16.743900299072 assert self.database.getSubstance("Al(OH)2+").thermoParameters().HKF_parameters[5] == -10465 assert self.database.getSubstance("Al(OH)2+").thermoParameters().HKF_parameters[6] == 53240 + assert self.database.getSubstance("Quartz").thermoParameters().m_landau_phase_trans_props[2] == 0.11879999935626999 def test_parsing_reaction(self): assert self.database.getReaction("Meionite-Ca").thermoReferenceProperties().log_equilibrium_constant.val == 80.875017 # "1" assert self.database.getReaction("Meionite-Ca").thermoReferenceProperties().reaction_heat_capacity_cp.val == -2598.4849980000004 # J/(mol*K) @@ -40,4 +41,4 @@ def test_append_data(self): self.database.appendData('pytests/Substances/Solute/test-hkf-thermofun.json') assert self.database.getSubstance("SiO2@").name() == "SiO2 (aq)" assert self.database.getSubstance("SiO2@").thermoReferenceProperties().gibbs_energy.val == -833411 - assert self.database.numberOfSubstances() == 6 \ No newline at end of file + assert self.database.numberOfSubstances() == 7 \ No newline at end of file diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index 17625d96..8ecd01a9 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -8,6 +8,17 @@ class TestThermoEngine(unittest.TestCase): def setUp(self): self.engine = thermofun.ThermoEngine('pytests/test-thermoengine-thermofun.json') + def test_properties_substance(self): + assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "Quartz").gibbs_energy.val == pytest.approx(-889055.513, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "Quartz").volume.val == pytest.approx(2.3183336, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "Quartz").entropy.val == pytest.approx(105.5428, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "Quartz").heat_capacity_cp.val == pytest.approx(75.14837, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").gibbs_energy.val == pytest.approx(-485154.6363, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").volume.val == pytest.approx(3.43432, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").entropy.val == pytest.approx(239.07241, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").heat_capacity_cp.val == pytest.approx(71.9893685, 1e-5, 1e-14) + + def test_properties_reaction_from_equation(self): assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-8.48014, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Al+3 + 4 H2O@ + 0Ca+2= 1Al(OH)4- + 4 \n H+").log_equilibrium_constant.val == pytest.approx(-22.3085, 1e-5, 1e-14) diff --git a/python/pyThermoFun/pyThermoParameters.cpp b/python/pyThermoFun/pyThermoParameters.cpp index 2f7bd0eb..d49a4997 100644 --- a/python/pyThermoFun/pyThermoParameters.cpp +++ b/python/pyThermoFun/pyThermoParameters.cpp @@ -37,6 +37,7 @@ void exportThermoParametersSubstance(py::module& m) .def_readwrite("Cp_nonElectrolyte_coeff", &ThermoParametersSubstance::Cp_nonElectrolyte_coeff) .def_readwrite("phase_transition_prop", &ThermoParametersSubstance::phase_transition_prop) .def_readwrite("phase_transition_prop_Berman", &ThermoParametersSubstance::phase_transition_prop_Berman) + .def_readwrite("m_landau_phase_trans_props", &ThermoParametersSubstance::m_landau_phase_trans_props) .def_readwrite("HKF_parameters", &ThermoParametersSubstance::HKF_parameters) .def_readwrite("volume_coeff", &ThermoParametersSubstance::volume_coeff) .def_readwrite("critical_parameters", &ThermoParametersSubstance::critical_parameters) From a2a3b4b9e8640c96d33ec27109f5fa26dc69bf90 Mon Sep 17 00:00:00 2001 From: dmiron Date: Fri, 27 Mar 2020 19:05:30 +0100 Subject: [PATCH 069/190] fix for HKF units --- ThermoFun/Common/ParseJsonToData.cpp | 23 +++++++++++++---------- pytests/test-database-thermofun.json | 5 +++-- 2 files changed, 16 insertions(+), 12 deletions(-) diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index e75e6311..c982553f 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -128,12 +128,15 @@ auto read_values_units(const json &j, const std::string &data, std::vector>(); + // temporary + if (data == "eos_hkf_coeffs") + if (units_from.size()>=3) + if (units_from[2]=="(cal*K)/mol") + units_from = units_to; } else units_from = units_to; @@ -144,7 +147,7 @@ auto read_values_units(const json &j, const std::string &data, std::vector double +auto read_value_unit(const json &j, const std::string &data, double &value, const std::string &unit_to) -> void { std::string unit_from; @@ -335,7 +338,7 @@ auto thermoParamSubst(const json &j, std::string prop_name, ThermoParametersSubs read_values_units(j, "eos_akinfiev_diamond_coeffs", ps.Cp_nonElectrolyte_coeff, {"1", "(cm^3)/g", "(cm^3*K^0.5)/g"}); // ps.volume_BirchM_coeff = read_values_units(j, "eos_birch_murnaghan_coeffs", {}); read_values_units(j, "eos_gas_crit_props", ps.critical_parameters, {"K", "Pa", "1", "1"}); - read_values_units(j, "eos_hkf_coeffs", ps.HKF_parameters, {"cal/(mol*bar)", "cal/mol", "(cal*K)/mol", "cal/(mol*K)", "(cal*K)/mol", "cal/mol", "1"}); + read_values_units(j, "eos_hkf_coeffs", ps.HKF_parameters, {"cal/(mol*bar)", "cal/mol", "(cal*K)/(mol*bar)", "(cal*K)/mol", "cal/(mol*K)", "(cal*K)/mol", "cal/mol"}); // temporary fix - need to think how to handle more than 1 TP interval - for new structure - simplified if (prop_name == "cp_ft_equation") @@ -354,11 +357,11 @@ auto thermoParamSubst(const json &j, std::string prop_name, ThermoParametersSubs } std::vector cp, ph; read_values_units(j, "m_heat_capacity_ft_coeffs", cp, {"J/(mol*K)", "J/(mol*K^2)", "(J*K)/mol", "J/(mol*K^0.5)", "J/(mol*K^3)", "J/(mol*K^4)", "J/(mol*K^5)", "(J*K^2)/mol", "J/mol", "J/(mol*K^1.5)", "J/(mol*K)"}); - if (cp.size()>0) + if (cp.size() > 0) ps.Cp_coeff.push_back(cp); read_values_units(j, "m_phase_trans_props", ph, {"K", "J/(mol*K)", "J/mol", "J/bar", "K/bar"}); - if (ph.size()>0) - ps.phase_transition_prop.push_back(ph); + if (ph.size() > 0) + ps.phase_transition_prop.push_back(ph); read_values_units(j, "m_landau_phase_trans_props", ps.m_landau_phase_trans_props, {"degC", "J/(mol*K)", "J/bar"}); read_values_units(j, "solute_holland_powell98_coeff", ps.solute_holland_powell98_coeff, {"kJ/(mol*K^2)"}); // ps.phase_transition_prop_Berman.push_back(read_values_units(j, "", {}); @@ -463,11 +466,11 @@ auto parseElement(const std::string &data) -> Element double val; read_value_unit(j, "entropy", val, "J/(mol*K)"); e.setEntropy(val); - read_value_unit(j, "heat_capacity",val, "J/(mol*K)"); + read_value_unit(j, "heat_capacity", val, "J/(mol*K)"); e.setHeatCapacity(val); - read_value_unit(j, "atomic_mass",val, "g/mol"); + read_value_unit(j, "atomic_mass", val, "g/mol"); e.setMolarMass(val); - read_value_unit(j, "volume",val, "J/bar"); + read_value_unit(j, "volume", val, "J/bar"); e.setVolume(val); if (j.contains("class_")) diff --git a/pytests/test-database-thermofun.json b/pytests/test-database-thermofun.json index 44c60f5b..f499a0f5 100644 --- a/pytests/test-database-thermofun.json +++ b/pytests/test-database-thermofun.json @@ -269,10 +269,11 @@ "units": [ "cal/(mol*bar)", "cal/mol", + "(cal*K)/(mol*bar)", "(cal*K)/mol", "cal/(mol*K)", - "(cal*K)/mol", - "J/mol" + "(J*K)/mol", + "cal/mol" ], "names": [ "a1", From 6a1923a4e9d6d1009a849a2f96feaebdd4d14462 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sun, 29 Mar 2020 18:18:11 +0200 Subject: [PATCH 070/190] extended aggregateState options compatible with Cox, J. D. (1982) --- ThermoFun/GlobalVariables.h | 40 +++++++++++++++++++++++++++---------- 1 file changed, 30 insertions(+), 10 deletions(-) diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index 3389579e..c2e49c0e 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -447,7 +447,7 @@ typedef struct { C_SURFACEFRACTION = 5, C_SURFACEDENSITY = 6, C_SITEFRACTION = 7, - C_OTHER = 8 + C_OTHER = 1111 }; } ConcentrationScales; @@ -483,7 +483,7 @@ typedef struct { AQSOLVENT = 3, SURFSPECIES = 4, SITEMOIETY = 5, - OTHER_SC = 6 + OTHER_SC = 1111 }; } SubstanceClass; @@ -509,13 +509,23 @@ static const int SubstanceClass_ndxThrift[] = { typedef struct { enum type { - GAS = 0, - LIQUID = 1, - GLASS = 2, - CRYSTAL = 3, - AQUEOUS = 4, - SURFACE = 5, - OTHER_AS = 6 + GAS = 0, ///< Gaseous aggregate state (symbol g) + LIQUID = 1, ///< Condensed liquid aggregate state (symbol l) + GLASS = 2, ///< Glass/Vitreous state (symbol vit) + CRYSTAL = 3, ///< Crystalline solid aggregate state (symbol cr) + AQUEOUS = 4, ///< Aqueous electrolyte (symbol aq) + SURFACE = 5, ///< Surface layer, adsorbed species (symbol ads) + IONEX = 6, ///< Ion exchange (Donnan etc.) (eymbol ex) + PLASMA = 8, ///< Plasma (symbol pl) + SOLID = 9, ///< Solid (symbol s) + CONDENSED = 10, ///< CondensedPhase (symbol cd) + FLUID = 11, ///< Fluid (symbol fl) + LIQUIDCRYSTAL = 12, ///< LiquidCrystal (symbol lc) + AMORPHOUSSOLID = 13, ///< AmorphousSolid (symbol am) + MONOMERIC = 14, ///< Monomeric (symbol mon) + POLYMERIC = 15, ///< Polymeric (symbol pol) + SOLIDSOLUTION = 16, ///< SolidSolution (symbol ss) + OTHER_AS = 1111 /// Date: Mon, 30 Mar 2020 16:13:48 +0200 Subject: [PATCH 071/190] Overloaded thermoProperties functions --- ThermoFun/Database.h | 6 +- ThermoFun/GlobalVariables.h | 4 +- ThermoFun/ThermoEngine.cpp | 404 +++++++++++++++++++----------------- ThermoFun/ThermoEngine.h | 6 +- 4 files changed, 225 insertions(+), 195 deletions(-) diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 94a75ac7..b52ecd89 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -73,10 +73,10 @@ class Database /// Sets an Element in the database. auto setElement(const Element& element) -> void; - /// Add a map of Elements in the database. If the element exists the record will be overwriten + /// Add a map of Elements in the database. If the element exists the record will be overwritten auto addMapElements(const ElementsMap& elements) -> void; - /// Add an Substance instance in the database. If the substance exists the record will be overwriten + /// Add an Substance instance in the database. If the substance exists the record will be overwritten auto addSubstance(const Substance& substance) -> void; /// Sets a substance in the database. @@ -85,7 +85,7 @@ class Database /// Add a map of Substances in the database. auto addMapSubstances(const SubstancesMap& substances) -> void; - /// Add an Reaction instance in the database. If the reaction exists the record will be overwriten + /// Add an Reaction instance in the database. If the reaction exists the record will be overwritten auto addReaction(const Reaction& reaction) -> void; /// Sets a reaction in the database. diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index c2e49c0e..9d8993c5 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -525,7 +525,7 @@ typedef struct { MONOMERIC = 14, ///< Monomeric (symbol mon) POLYMERIC = 15, ///< Polymeric (symbol pol) SOLIDSOLUTION = 16, ///< SolidSolution (symbol ss) - OTHER_AS = 1111 /// -namespace ThermoFun { +namespace ThermoFun +{ -bool iequals(const string& a, const string& b) +bool iequals(const string &a, const string &b) { size_t sz = a.size(); if (b.size() != sz) @@ -30,9 +31,9 @@ bool iequals(const string& a, const string& b) } const std::map implemented_conventions = { -{"Benson-Helgeson", "aparent-properties" }, -{"Berman-Brown", "aparent-properties" }, -{"steam-tables", "water-properties" }}; + {"Benson-Helgeson", "aparent-properties"}, + {"Berman-Brown", "aparent-properties"}, + {"steam-tables", "water-properties"}}; /// /// \brief The ThermoPreferences struct holds preferences such as the calculation methods for the current substance @@ -40,31 +41,31 @@ const std::map implemented_conventions = { struct ThermoPreferences { Substance workSubstance; - Reaction workReaction; + Reaction workReaction; MethodGenEoS_Thrift::type method_genEOS; - MethodCorrT_Thrift::type method_T; - MethodCorrP_Thrift::type method_P; + MethodCorrT_Thrift::type method_T; + MethodCorrP_Thrift::type method_P; int solventState = 0; // 0: liquid; 1: vapor - bool isHydrogen = false; - bool isH2Ovapor = false; - bool isH2OSolvent = false; - bool isReacDC = false; + bool isHydrogen = false; + bool isH2Ovapor = false; + bool isH2OSolvent = false; + bool isReacDC = false; bool isReacFromReactants = false; }; using ThermoPropertiesSubstanceFunction = - std::function; + std::function; using ElectroPropertiesSolventFunction = - std::function; + std::function; using PropertiesSolventFunction = - std::function; + std::function; using ThermoPropertiesReactionFunction = - std::function; + std::function; struct ThermoEngine::Impl { @@ -74,43 +75,44 @@ struct ThermoEngine::Impl std::string solventSymbol = "H2O@"; // default const std::map conventions = { - {"aparent-properties", "Benson-Helgeson" }, - {"water-properties", "" }}; + {"aparent-properties", "Benson-Helgeson"}, + {"water-properties", ""}}; ThermoPropertiesSubstanceFunction thermo_properties_substance_fn; - ElectroPropertiesSolventFunction electro_properties_solvent_fn; + ElectroPropertiesSolventFunction electro_properties_solvent_fn; - PropertiesSolventFunction properties_solvent_fn; + PropertiesSolventFunction properties_solvent_fn; - ThermoPropertiesReactionFunction thermo_properties_reaction_fn; + ThermoPropertiesReactionFunction thermo_properties_reaction_fn; Impl() - {} + { + } - Impl(const Database& database) - : database(database) + Impl(const Database &database) + : database(database) { - thermo_properties_substance_fn = [=](double T, double P_, double &P, std::string symbol) - { auto x = P_; + thermo_properties_substance_fn = [=](double T, double P_, double &P, std::string symbol) { + auto x = P_; return thermoPropertiesSubstance(T, P, symbol); }; thermo_properties_substance_fn = memoize(thermo_properties_substance_fn); - electro_properties_solvent_fn = [=](double T, double P_, double &P, std::string symbol) - { auto x = P_; + electro_properties_solvent_fn = [=](double T, double P_, double &P, std::string symbol) { + auto x = P_; return electroPropertiesSolvent(T, P, symbol); }; electro_properties_solvent_fn = memoize(electro_properties_solvent_fn); - properties_solvent_fn = [=](double T, double P_, double &P, std::string symbol) - { auto x = P_; + properties_solvent_fn = [=](double T, double P_, double &P, std::string symbol) { + auto x = P_; return propertiesSolvent(T, P, symbol); }; properties_solvent_fn = memoize(properties_solvent_fn); - thermo_properties_reaction_fn = [=](double T, double P_, double &P, std::string symbol) - { auto x = P_; + thermo_properties_reaction_fn = [=](double T, double P_, double &P, std::string symbol) { + auto x = P_; return thermoPropertiesReaction(T, P, symbol); }; thermo_properties_reaction_fn = memoize(thermo_properties_reaction_fn); @@ -119,15 +121,17 @@ struct ThermoEngine::Impl auto toSteamTables(ThermoPropertiesSubstance &tps) -> void { // Auxiliary data from Helgeson and Kirkham (1974), on page 1098 - const auto Str = 15.1320 * cal_to_J; // unit: J/(mol*K) + const auto Str = 15.1320 * cal_to_J; // unit: J/(mol*K) const auto Gtr = -56290.0 * cal_to_J; // unit: J/mol const auto Htr = -68767.0 * cal_to_J; // unit: J/mol const auto Utr = -67887.0 * cal_to_J; // unit: J/mol const auto Atr = -55415.0 * cal_to_J; // unit: J/mol - tps.gibbs_energy -=Gtr; tps.enthalpy -=Htr; - tps.entropy -=Str; tps.helmholtz_energy -=Atr; - tps.internal_energy -=Utr; + tps.gibbs_energy -= Gtr; + tps.enthalpy -= Htr; + tps.entropy -= Str; + tps.helmholtz_energy -= Atr; + tps.internal_energy -= Utr; } auto toBermanBrown(ThermoPropertiesSubstance &tps, const Substance &subst) -> void @@ -135,24 +139,17 @@ struct ThermoEngine::Impl const auto Tr = subst.referenceT(); FormulaProperites prop = ThermoFun::ChemicalFormula::calcThermo(subst.formula()); const auto entropyElements = prop.elemental_entropy; - tps.gibbs_energy -= (Tr*entropyElements); + tps.gibbs_energy -= (Tr * entropyElements); } - auto getThermoPreferencesReaction(std::string symbolReaction) -> ThermoPreferences + auto getThermoPreferencesReaction(const Reaction &reaction) -> ThermoPreferences { ThermoPreferences preferences; - // if the thermoPropertiesReacton function is called using a reaction equation - if (!database.containsReaction(symbolReaction) && (symbolReaction.find("=") != std::string::npos)) - { - Reaction reaction; - reaction.fromEquation(symbolReaction); - database.addReaction(reaction); - } - preferences.workReaction = database.getReaction(symbolReaction); - preferences.method_genEOS = preferences.workReaction.methodGenEOS(); - preferences.method_T = preferences.workReaction.method_T(); - preferences.method_P = preferences.workReaction.method_P(); + preferences.workReaction = reaction; + preferences.method_genEOS = preferences.workReaction.methodGenEOS(); + preferences.method_T = preferences.workReaction.method_T(); + preferences.method_P = preferences.workReaction.method_P(); // if no method is present try to calculate properties of reaction from reactants if ((!preferences.method_genEOS && !preferences.method_P && !preferences.method_T)) @@ -161,13 +158,13 @@ struct ThermoEngine::Impl return preferences; } - auto getThermoPreferencesSubstance(std::string substance) -> ThermoPreferences + auto getThermoPreferencesSubstance(const Substance &substance) -> ThermoPreferences { ThermoPreferences preferences; - preferences.workSubstance = database.getSubstance(substance); - preferences.method_genEOS = preferences.workSubstance.methodGenEOS(); - preferences.method_T = preferences.workSubstance.method_T(); - preferences.method_P = preferences.workSubstance.method_P(); + preferences.workSubstance = substance; + preferences.method_genEOS = preferences.workSubstance.methodGenEOS(); + preferences.method_T = preferences.workSubstance.method_T(); + preferences.method_P = preferences.workSubstance.method_P(); // check for H+ if (preferences.workSubstance.name() == "H+") @@ -189,13 +186,13 @@ struct ThermoEngine::Impl // set solvent state if (preferences.workSubstance.aggregateState() == AggregateState::type::GAS) - preferences.solventState = 1; // vapor + preferences.solventState = 1; // vapor else - preferences.solventState = 0; // liquid + preferences.solventState = 0; // liquid // check if the substance is reaction dependent if ((preferences.workSubstance.thermoCalculationType() == SubstanceThermoCalculationType::type::REACDC) || - (!preferences.method_genEOS && !preferences.method_P && !preferences.method_T)) + (!preferences.method_genEOS && !preferences.method_P && !preferences.method_T)) preferences.isReacDC = true; else preferences.isReacDC = false; @@ -206,7 +203,12 @@ struct ThermoEngine::Impl auto thermoPropertiesSubstance(double T, double &P, std::string substance) -> ThermoPropertiesSubstance { - ThermoPreferences pref = getThermoPreferencesSubstance(substance); + return thermoPropertiesSubstance(T, P, database.getSubstance(substance)); + } + + auto thermoPropertiesSubstance(double T, double &P, const Substance &substance) -> ThermoPropertiesSubstance + { + ThermoPreferences pref = getThermoPreferencesSubstance(substance); ThermoPropertiesSubstance tps; if (pref.isHydrogen) @@ -219,7 +221,7 @@ struct ThermoEngine::Impl if (!pref.isH2OSolvent && !pref.isH2Ovapor) { // metohd EOS - switch( pref.method_genEOS ) + switch (pref.method_genEOS) { case MethodGenEoS_Thrift::type::CTPM_CPT: { @@ -256,7 +258,7 @@ struct ThermoEngine::Impl } // method T - switch ( pref.method_T ) + switch (pref.method_T) { case MethodCorrT_Thrift::type::CTM_CHP: { @@ -274,18 +276,13 @@ struct ThermoEngine::Impl } // method P - switch ( pref.method_P ) + switch (pref.method_P) { case MethodCorrP_Thrift::type::CPM_AKI: { double Pr = database.getSubstance(solventSymbol).referenceP(); double Tr = database.getSubstance(solventSymbol).referenceT(); - tps = SoluteAkinfievDiamondEOS(pref.workSubstance).thermoProperties(T, P, tps, thermo_properties_substance_fn(T, P, P, solventSymbol), - WaterIdealGasWoolley(database.getSubstance(solventSymbol)).thermoProperties(T, P), - properties_solvent_fn(T, P, P, solventSymbol), - thermo_properties_substance_fn(Tr, Pr, Pr, solventSymbol), - WaterIdealGasWoolley(database.getSubstance(solventSymbol)).thermoProperties(Tr, Pr), - properties_solvent_fn(Tr, Pr, Pr, solventSymbol)); + tps = SoluteAkinfievDiamondEOS(pref.workSubstance).thermoProperties(T, P, tps, thermo_properties_substance_fn(T, P, P, solventSymbol), WaterIdealGasWoolley(database.getSubstance(solventSymbol)).thermoProperties(T, P), properties_solvent_fn(T, P, P, solventSymbol), thermo_properties_substance_fn(Tr, Pr, Pr, solventSymbol), WaterIdealGasWoolley(database.getSubstance(solventSymbol)).thermoProperties(Tr, Pr), properties_solvent_fn(Tr, Pr, Pr, solventSymbol)); break; } case MethodCorrP_Thrift::type::CPM_CEH: @@ -351,7 +348,7 @@ struct ThermoEngine::Impl if (pref.isH2OSolvent || pref.isH2Ovapor) { - switch(pref.method_T) + switch (pref.method_T) { case MethodCorrT_Thrift::type::CTM_WAT: { @@ -374,7 +371,7 @@ struct ThermoEngine::Impl break; } default: - switch( pref.method_genEOS ) + switch (pref.method_genEOS) { case MethodGenEoS_Thrift::type::CTPM_CPT: { @@ -387,20 +384,25 @@ struct ThermoEngine::Impl // // Exception // errorMethodNotFound("substance", pref.workSubstance.symbol(), __LINE__); } - } /// Convetion convert - if (pref.isH2OSolvent) { - if (iequals(conventions.at("water-properties"),"steam-tables")) { + if (pref.isH2OSolvent) + { + if (iequals(conventions.at("water-properties"), "steam-tables")) + { toSteamTables(tps); } - } else { - if (iequals(conventions.at("aparent-properties"),"Berman-Brown")) { + } + else + { + if (iequals(conventions.at("aparent-properties"), "Berman-Brown")) + { toBermanBrown(tps, pref.workSubstance); } } - } else // substance properties calculated using the properties of a reaction + } + else // substance properties calculated using the properties of a reaction { tps = reacDCthermoProperties(T, P, pref.workSubstance); } @@ -409,13 +411,18 @@ struct ThermoEngine::Impl auto electroPropertiesSolvent(double T, double &P, std::string solvent) -> ElectroPropertiesSolvent { - ThermoPreferences pref = getThermoPreferencesSubstance(solvent); - PropertiesSolvent ps = properties_solvent_fn(T, P, P, solvent); /*propertiesSolvent(T, P, solvent);*/ + return electroPropertiesSolvent(T, P, database.getSubstance(solvent)); + } + + auto electroPropertiesSolvent(double T, double &P, const Substance &solvent) -> ElectroPropertiesSolvent + { + ThermoPreferences pref = getThermoPreferencesSubstance(solvent); + PropertiesSolvent ps = propertiesSolvent(T, P, solvent); ElectroPropertiesSolvent eps; if (pref.isH2OSolvent) { - switch(pref.method_genEOS) + switch (pref.method_genEOS) { case MethodGenEoS_Thrift::type::CTPM_WJNR: { @@ -424,35 +431,40 @@ struct ThermoEngine::Impl } case MethodGenEoS_Thrift::type::CTPM_WJNG: { - eps = WaterJNgems(pref.workSubstance).electroPropertiesSolvent(T, P/*, ps*/ ); + eps = WaterJNgems(pref.workSubstance).electroPropertiesSolvent(T, P /*, ps*/); break; } case MethodGenEoS_Thrift::type::CTPM_WSV14: { - eps = WaterElectroSverjensky2014(pref.workSubstance).electroPropertiesSolvent(T, P/*, ps*/); + eps = WaterElectroSverjensky2014(pref.workSubstance).electroPropertiesSolvent(T, P /*, ps*/); break; } case MethodGenEoS_Thrift::type::CTPM_WF97: { - eps = WaterElectroFernandez1997(pref.workSubstance).electroPropertiesSolvent(T, P/*, ps*/); + eps = WaterElectroFernandez1997(pref.workSubstance).electroPropertiesSolvent(T, P /*, ps*/); break; } - // default: - // // Exception - // errorMethodNotFound("solvent", pref.workSubstance.symbol(), __LINE__); + // default: + // // Exception + // errorMethodNotFound("solvent", pref.workSubstance.symbol(), __LINE__); } } return eps; } auto propertiesSolvent(double T, double &P, std::string solvent) -> PropertiesSolvent + { + return propertiesSolvent(T, P, database.getSubstance(solvent)); + } + + auto propertiesSolvent(double T, double &P, const Substance &solvent) -> PropertiesSolvent { ThermoPreferences pref = getThermoPreferencesSubstance(solvent); PropertiesSolvent ps; if (pref.isH2OSolvent) { - switch(pref.method_T) + switch (pref.method_T) { case MethodCorrT_Thrift::type::CTM_WAT: { @@ -484,11 +496,11 @@ struct ThermoEngine::Impl auto reacDCthermoProperties(double T, double &P, Substance subst) -> ThermoPropertiesSubstance { - ThermoPropertiesSubstance tps, reacTps; - ThermoPropertiesReaction tpr; - string reactionSymbol = subst.reactionSymbol(); - Reaction reaction; - std::map reactants; + ThermoPropertiesSubstance tps, reacTps; + ThermoPropertiesReaction tpr; + string reactionSymbol = subst.reactionSymbol(); + Reaction reaction; + std::map reactants; if (!reactionSymbol.empty()) { @@ -496,42 +508,43 @@ struct ThermoEngine::Impl tpr = thermo_properties_reaction_fn(T, P, P, reactionSymbol); /*thermoPropertiesReaction(T, P, reactionSymbol);*/ - tps.enthalpy = tpr.reaction_enthalpy; - tps.entropy = tpr.reaction_entropy; - tps.gibbs_energy = tpr.reaction_gibbs_energy; + tps.enthalpy = tpr.reaction_enthalpy; + tps.entropy = tpr.reaction_entropy; + tps.gibbs_energy = tpr.reaction_gibbs_energy; tps.heat_capacity_cp = tpr.reaction_heat_capacity_cp; tps.heat_capacity_cv = tpr.reaction_heat_capacity_cv; tps.helmholtz_energy = tpr.reaction_helmholtz_energy; - tps.internal_energy = tpr.reaction_internal_energy; - tps.volume = tpr.reaction_volume; + tps.internal_energy = tpr.reaction_internal_energy; + tps.volume = tpr.reaction_volume; reactants = reaction.reactants(); - for(auto reactant : reactants) + for (auto reactant : reactants) { if (reactant.first != subst.symbol()) { - reacTps = thermo_properties_substance_fn(T,P,P, reactant.first); /* thermoPropertiesSubstance(T, P, reactant.first);*/ - tps.enthalpy -= reacTps.enthalpy*reactant.second; - tps.entropy -= reacTps.entropy*reactant.second; - tps.gibbs_energy -= reacTps.gibbs_energy*reactant.second; - tps.heat_capacity_cp -= reacTps.heat_capacity_cp*reactant.second; - tps.heat_capacity_cv -= reacTps.heat_capacity_cv*reactant.second; - tps.helmholtz_energy -= reacTps.helmholtz_energy*reactant.second; - tps.internal_energy -= reacTps.internal_energy*reactant.second; - tps.volume -= reacTps.volume*reactant.second; + reacTps = thermo_properties_substance_fn(T, P, P, reactant.first); /* thermoPropertiesSubstance(T, P, reactant.first);*/ + tps.enthalpy -= reacTps.enthalpy * reactant.second; + tps.entropy -= reacTps.entropy * reactant.second; + tps.gibbs_energy -= reacTps.gibbs_energy * reactant.second; + tps.heat_capacity_cp -= reacTps.heat_capacity_cp * reactant.second; + tps.heat_capacity_cv -= reacTps.heat_capacity_cv * reactant.second; + tps.helmholtz_energy -= reacTps.helmholtz_energy * reactant.second; + tps.internal_energy -= reacTps.internal_energy * reactant.second; + tps.volume -= reacTps.volume * reactant.second; } } - tps.enthalpy = tps.enthalpy/reactants[subst.symbol()]; - tps.entropy = tps.entropy/reactants[subst.symbol()]; - tps.gibbs_energy = tps.gibbs_energy/reactants[subst.symbol()]; - tps.heat_capacity_cp = tps.heat_capacity_cp/reactants[subst.symbol()]; - tps.heat_capacity_cv = tps.heat_capacity_cv/reactants[subst.symbol()]; - tps.helmholtz_energy = tps.helmholtz_energy/reactants[subst.symbol()]; - tps.internal_energy = tps.internal_energy/reactants[subst.symbol()]; - tps.volume = tps.volume/reactants[subst.symbol()]; - } else + tps.enthalpy = tps.enthalpy / reactants[subst.symbol()]; + tps.entropy = tps.entropy / reactants[subst.symbol()]; + tps.gibbs_energy = tps.gibbs_energy / reactants[subst.symbol()]; + tps.heat_capacity_cp = tps.heat_capacity_cp / reactants[subst.symbol()]; + tps.heat_capacity_cv = tps.heat_capacity_cv / reactants[subst.symbol()]; + tps.helmholtz_energy = tps.helmholtz_energy / reactants[subst.symbol()]; + tps.internal_energy = tps.internal_energy / reactants[subst.symbol()]; + tps.volume = tps.volume / reactants[subst.symbol()]; + } + else { errorReactionNotDefined(subst.symbol(), __LINE__, __FILE__); } @@ -539,13 +552,24 @@ struct ThermoEngine::Impl return tps; } - auto thermoPropertiesReaction (double T, double &P, std::string reaction) -> ThermoPropertiesReaction + auto thermoPropertiesReaction(double T, double &P, std::string symbol) -> ThermoPropertiesReaction + { + // if the thermoPropertiesReaction function is called using a reaction equation + if (!database.containsReaction(symbol) && (symbol.find("=") != std::string::npos)) + { + Reaction reaction; + reaction.fromEquation(symbol); + return thermoPropertiesReaction(T, P, reaction); + //database.addReaction(reaction); + } + return thermoPropertiesReaction(T, P, database.getReaction(symbol)); + } + + auto thermoPropertiesReaction(double T, double &P, const Reaction &reaction) -> ThermoPropertiesReaction { ThermoPropertiesReaction tpr; ThermoPreferences pref = getThermoPreferencesReaction(reaction); -// auto reac = database.getReaction(reaction); -// auto methodT = reac.method_T(); -// auto methodP = reac.method_P(); + if (!pref.isReacFromReactants) { switch (pref.method_T) @@ -579,12 +603,11 @@ struct ThermoEngine::Impl // calc_r_interp( q, p, CE, CV ); break; } - // default: - // // Exception - // errorMethodNotFound("reaction", reac.name(), __LINE__); + // default: + // // Exception + // errorMethodNotFound("reaction", reac.name(), __LINE__); } - switch (pref.method_P) { @@ -598,98 +621,105 @@ struct ThermoEngine::Impl case MethodCorrP_Thrift::type::CPM_NUL: case MethodCorrP_Thrift::type::CPM_CON: { - auto Pref = pref.workReaction.referenceP()/1e5; - auto P_ = P/1e5; - auto VP = tpr.reaction_volume * (P_-Pref); + auto Pref = pref.workReaction.referenceP() / 1e5; + auto P_ = P / 1e5; + auto VP = tpr.reaction_volume * (P_ - Pref); tpr.reaction_gibbs_energy += VP; tpr.reaction_enthalpy += VP; auto Vref = pref.workReaction.thermoReferenceProperties().reaction_volume; - tpr.log_equilibrium_constant -= Vref *(P_-Pref)/(R_CONSTANT*T)/lg_to_ln; - tpr.reaction_entropy = (tpr.reaction_enthalpy - tpr.reaction_gibbs_energy)/T; - tpr.reaction_internal_energy = tpr.reaction_enthalpy - P_*tpr.reaction_volume; - tpr.reaction_helmholtz_energy = tpr.reaction_internal_energy - T*tpr.reaction_entropy; + tpr.log_equilibrium_constant -= Vref * (P_ - Pref) / (R_CONSTANT * T) / lg_to_ln; + tpr.reaction_entropy = (tpr.reaction_enthalpy - tpr.reaction_gibbs_energy) / T; + tpr.reaction_internal_energy = tpr.reaction_enthalpy - P_ * tpr.reaction_volume; + tpr.reaction_helmholtz_energy = tpr.reaction_internal_energy - T * tpr.reaction_entropy; //dU/dT=C (v) break; } - // default: - // // Exception - // errorMethodNotFound("reaction", reac.name(), __LINE__); + // default: + // // Exception + // errorMethodNotFound("reaction", reac.name(), __LINE__); } - // make a new method P ??? - // line 1571 m_reac2.cpp - // if(( rc[q].pstate[0] == CP_GAS || rc[q].pstate[0] == CP_GASI ) && aW.twp->P > 0.0 ) - // { // molar volume from the ideal gas law - // aW.twp->dV = T / aW.twp->P * R_CONSTANT; - // } + // make a new method P ??? + // line 1571 m_reac2.cpp + // if(( rc[q].pstate[0] == CP_GAS || rc[q].pstate[0] == CP_GASI ) && aW.twp->P > 0.0 ) + // { // molar volume from the ideal gas law + // aW.twp->dV = T / aW.twp->P * R_CONSTANT; + // } // // Calculating pressure correction to logK - // aW.twp->lgK -= aW.twp->dV * (aW.twp->P - aW.twp->Pst) / aW.twp->RT / lg_to_ln; - } else + // aW.twp->lgK -= aW.twp->dV * (aW.twp->P - aW.twp->Pst) / aW.twp->RT / lg_to_ln; + } + else tpr = thermoPropertiesReactionFromReactants(T, P, reaction); return tpr; } - auto thermoPropertiesReactionFromReactants (double T, double &P, std::string symbol) -> ThermoPropertiesReaction + auto thermoPropertiesReactionFromReactants(double T, double &P, std::string symbol) -> ThermoPropertiesReaction + { + return thermoPropertiesReactionFromReactants(T, P, database.getReaction(symbol)); + } + + auto thermoPropertiesReactionFromReactants(double T, double &P, const Reaction& reaction) -> ThermoPropertiesReaction { - ThermoPropertiesReaction tpr; - tpr.reaction_heat_capacity_cp = 0.0; - tpr.reaction_gibbs_energy = 0.0; - tpr.reaction_enthalpy = 0.0; - tpr.reaction_entropy = 0.0; - tpr.reaction_volume = 0.0; - tpr.ln_equilibrium_constant = 0.0; - tpr.log_equilibrium_constant = 0.0; + ThermoPropertiesReaction tpr; + tpr.reaction_heat_capacity_cp = 0.0; + tpr.reaction_gibbs_energy = 0.0; + tpr.reaction_enthalpy = 0.0; + tpr.reaction_entropy = 0.0; + tpr.reaction_volume = 0.0; + tpr.ln_equilibrium_constant = 0.0; + tpr.log_equilibrium_constant = 0.0; tpr.reaction_heat_capacity_cv = 0.0; - tpr.reaction_internal_energy = 0.0; + tpr.reaction_internal_energy = 0.0; tpr.reaction_helmholtz_energy = 0.0; - - Reaction reaction = database.getReaction(symbol); - string message = "Calculated from the reaction components: " + reaction.symbol() + "; "; + string message = "Calculated from the reaction components: " + reaction.symbol() + "; "; for (auto &reactant : reaction.reactants()) { - auto coeff = reactant.second; - auto substance = reactant.first; - auto tps = thermo_properties_substance_fn(T, P,P, substance); /*thermoPropertiesSubstance(T, P, substance);*/ - - tpr.reaction_heat_capacity_cp += tps.heat_capacity_cp*coeff; - tpr.reaction_gibbs_energy += tps.gibbs_energy*coeff; - tpr.reaction_enthalpy += tps.enthalpy*coeff; - tpr.reaction_entropy += tps.entropy*coeff; - tpr.reaction_volume += tps.volume*coeff; - tpr.ln_equilibrium_constant = tpr.reaction_gibbs_energy / -(R_CONSTANT*(T)); - tpr.log_equilibrium_constant = tpr.ln_equilibrium_constant * ln_to_lg; - tpr.reaction_heat_capacity_cv = tps.heat_capacity_cv*coeff; - tpr.reaction_internal_energy = tps.internal_energy*coeff; - tpr.reaction_helmholtz_energy = tps.helmholtz_energy*coeff; - - setMessage(tps.heat_capacity_cp.sta.first, "Cp of component " + substance, message+tps.heat_capacity_cp.sta.second, tpr.reaction_heat_capacity_cp.sta.second); - setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.reaction_gibbs_energy.sta.second); - setMessage(tps.enthalpy.sta.first, "H0 of component " + substance, message+tps.enthalpy.sta.second, tpr.reaction_enthalpy.sta.second); - setMessage(tps.entropy.sta.first, "S0 of component " + substance, message+tps.entropy.sta.second, tpr.reaction_entropy.sta.second); - setMessage(tps.volume.sta.first, "V0 of component " + substance, message+tps.volume.sta.second, tpr.reaction_volume.sta.second); - setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.log_equilibrium_constant.sta.second); - setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message+tps.gibbs_energy.sta.second, tpr.ln_equilibrium_constant.sta.second); + auto coeff = reactant.second; + auto substance = reactant.first; + auto tps = thermo_properties_substance_fn(T, P, P, substance); /*thermoPropertiesSubstance(T, P, substance);*/ + + tpr.reaction_heat_capacity_cp += tps.heat_capacity_cp * coeff; + tpr.reaction_gibbs_energy += tps.gibbs_energy * coeff; + tpr.reaction_enthalpy += tps.enthalpy * coeff; + tpr.reaction_entropy += tps.entropy * coeff; + tpr.reaction_volume += tps.volume * coeff; + tpr.ln_equilibrium_constant = tpr.reaction_gibbs_energy / -(R_CONSTANT * (T)); + tpr.log_equilibrium_constant = tpr.ln_equilibrium_constant * ln_to_lg; + tpr.reaction_heat_capacity_cv = tps.heat_capacity_cv * coeff; + tpr.reaction_internal_energy = tps.internal_energy * coeff; + tpr.reaction_helmholtz_energy = tps.helmholtz_energy * coeff; + + setMessage(tps.heat_capacity_cp.sta.first, "Cp of component " + substance, message + tps.heat_capacity_cp.sta.second, tpr.reaction_heat_capacity_cp.sta.second); + setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message + tps.gibbs_energy.sta.second, tpr.reaction_gibbs_energy.sta.second); + setMessage(tps.enthalpy.sta.first, "H0 of component " + substance, message + tps.enthalpy.sta.second, tpr.reaction_enthalpy.sta.second); + setMessage(tps.entropy.sta.first, "S0 of component " + substance, message + tps.entropy.sta.second, tpr.reaction_entropy.sta.second); + setMessage(tps.volume.sta.first, "V0 of component " + substance, message + tps.volume.sta.second, tpr.reaction_volume.sta.second); + setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message + tps.gibbs_energy.sta.second, tpr.log_equilibrium_constant.sta.second); + setMessage(tps.gibbs_energy.sta.first, "G0 of component " + substance, message + tps.gibbs_energy.sta.second, tpr.ln_equilibrium_constant.sta.second); } return tpr; } }; ThermoEngine::ThermoEngine(const std::string filename) -: pimpl(new Impl(*(new const Database(filename)))) -{} + : pimpl(new Impl(*(new const Database(filename)))) +{ +} -ThermoEngine::ThermoEngine(const Database& database) -: pimpl(new Impl(database)) -{} +ThermoEngine::ThermoEngine(const Database &database) + : pimpl(new Impl(database)) +{ +} -ThermoEngine::ThermoEngine(const ThermoEngine& other) -: pimpl(new Impl(*other.pimpl)) -{} +ThermoEngine::ThermoEngine(const ThermoEngine &other) + : pimpl(new Impl(*other.pimpl)) +{ +} auto ThermoEngine::thermoPropertiesSubstance(double T, double &P, std::string substance) -> ThermoPropertiesSubstance { @@ -707,12 +737,12 @@ auto ThermoEngine::propertiesSolvent(double T, double &P, std::string solvent) - } // Reaction -auto ThermoEngine::thermoPropertiesReaction (double T, double &P, std::string reaction) -> ThermoPropertiesReaction +auto ThermoEngine::thermoPropertiesReaction(double T, double &P, std::string reaction) -> ThermoPropertiesReaction { return pimpl->thermo_properties_reaction_fn(T, P, P, reaction); } -auto ThermoEngine::thermoPropertiesReactionFromReactants (double T, double &P, std::string symbol) -> ThermoPropertiesReaction +auto ThermoEngine::thermoPropertiesReactionFromReactants(double T, double &P, std::string symbol) -> ThermoPropertiesReaction { return pimpl->thermoPropertiesReactionFromReactants(T, P, symbol); } @@ -722,12 +752,12 @@ auto ThermoEngine::setSolventSymbol(const std::string solvent_symbol) -> void pimpl->solventSymbol = solvent_symbol; } -auto ThermoEngine::solventSymbol( ) const -> std::string +auto ThermoEngine::solventSymbol() const -> std::string { return pimpl->solventSymbol; } -auto ThermoEngine::database() -> const Database +auto ThermoEngine::database() const -> const Database & { return pimpl->database; } diff --git a/ThermoFun/ThermoEngine.h b/ThermoFun/ThermoEngine.h index 4eca1ea2..b2d81f9e 100644 --- a/ThermoFun/ThermoEngine.h +++ b/ThermoFun/ThermoEngine.h @@ -49,7 +49,7 @@ class ThermoEngine auto solventSymbol( ) const -> std::string; /// Returns the instance of the database present inside thermo - auto database() -> const Database; + auto database() const -> const Database&; /** * @brief appendData append records to the database from a file @@ -76,13 +76,13 @@ class ThermoEngine /// Calculate the electro-chemical properties of a substance. /// @param T The temperature value (in units of K) /// @param P The pressure value (in units of Pa) - /// @param substance The symbol of the substance + /// @param solvent The symbol of the substance solvent auto electroPropertiesSolvent(double T, double &P, std::string solvent) -> ElectroPropertiesSolvent; /// Calculate the physical properties of a substance. /// @param T The temperature value (in units of K) /// @param P The pressure value (in units of Pa) - /// @param solvent The symbol of the solvent + /// @param solvent The symbol of the substance solvent auto propertiesSolvent(double T, double &P, std::string solvent) -> PropertiesSolvent; // Reaction From 0ace5fd459f1256a8bb883b55eeae5ec1022052f Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 30 Mar 2020 18:39:49 +0200 Subject: [PATCH 072/190] tests for reactions, now calculate proeprties functions can be called with a substance or a reaction object --- ThermoFun/ThermoEngine.cpp | 27 +- ThermoFun/ThermoEngine.h | 50 +- pytests/test-aq17-gem-lma-thermofun.json | 38796 +++++++++++++++++++++ pytests/test-thermoengine-thermofun.json | 529 +- pytests/test_thermoengine.py | 12 +- python/pyThermoFun/pyThermoEngine.cpp | 29 +- 6 files changed, 39409 insertions(+), 34 deletions(-) create mode 100644 pytests/test-aq17-gem-lma-thermofun.json diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 04392e25..8a2f7362 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -653,7 +653,7 @@ struct ThermoEngine::Impl else tpr = thermoPropertiesReactionFromReactants(T, P, reaction); - return tpr; + return tpr; } auto thermoPropertiesReactionFromReactants(double T, double &P, std::string symbol) -> ThermoPropertiesReaction @@ -736,6 +736,21 @@ auto ThermoEngine::propertiesSolvent(double T, double &P, std::string solvent) - return pimpl->properties_solvent_fn(T, P, P, solvent); } +auto ThermoEngine::thermoPropertiesSubstance(double T, double &P, const Substance& substance) -> ThermoPropertiesSubstance +{ + return pimpl->thermoPropertiesSubstance(T, P, substance); +} + +auto ThermoEngine::electroPropertiesSolvent(double T, double &P, const Substance& solvent) -> ElectroPropertiesSolvent +{ + return pimpl->electroPropertiesSolvent(T, P, solvent); +} + +auto ThermoEngine::propertiesSolvent(double T, double &P, const Substance& solvent) -> PropertiesSolvent +{ + return pimpl->propertiesSolvent(T, P, solvent); +} + // Reaction auto ThermoEngine::thermoPropertiesReaction(double T, double &P, std::string reaction) -> ThermoPropertiesReaction { @@ -747,6 +762,16 @@ auto ThermoEngine::thermoPropertiesReactionFromReactants(double T, double &P, st return pimpl->thermoPropertiesReactionFromReactants(T, P, symbol); } +auto ThermoEngine::thermoPropertiesReaction(double T, double &P, const Reaction& reaction) -> ThermoPropertiesReaction +{ + return pimpl->thermoPropertiesReaction(T, P, reaction); +} + +auto ThermoEngine::thermoPropertiesReactionFromReactants(double T, double &P, const Reaction& reaction) -> ThermoPropertiesReaction +{ + return pimpl->thermoPropertiesReactionFromReactants(T, P, reaction); +} + auto ThermoEngine::setSolventSymbol(const std::string solvent_symbol) -> void { pimpl->solventSymbol = solvent_symbol; diff --git a/ThermoFun/ThermoEngine.h b/ThermoFun/ThermoEngine.h index b2d81f9e..38a23261 100644 --- a/ThermoFun/ThermoEngine.h +++ b/ThermoFun/ThermoEngine.h @@ -6,12 +6,14 @@ #include #include -namespace ThermoFun { +namespace ThermoFun +{ // Forward declarations class Database; class Solvent; class Substance; +class Reaction; class Element; struct ThermoPreferences; struct ThermoPropertiesSubstance; @@ -27,8 +29,8 @@ struct PropertiesSolvent; class ThermoEngine { friend class Interface; -public: +public: /** * @brief Construct a new Thermo Engine object * @@ -37,19 +39,19 @@ class ThermoEngine explicit ThermoEngine(const std::string filename); /// Construct a Thermo instance with given Database instance - ThermoEngine(const Database& database); + ThermoEngine(const Database &database); /// Construct a copy of an ThermoEngine instance - ThermoEngine(const ThermoEngine& other); + ThermoEngine(const ThermoEngine &other); /// Sets the symbol of the solvent which is used to calculate properties using the thermo instance auto setSolventSymbol(const std::string solvent_symbol) -> void; /// Returns the symbol of the solvent which is used to calculate properties using the thermo instance - auto solventSymbol( ) const -> std::string; + auto solventSymbol() const -> std::string; /// Returns the instance of the database present inside thermo - auto database() const -> const Database&; + auto database() const -> const Database &; /** * @brief appendData append records to the database from a file @@ -71,7 +73,13 @@ class ThermoEngine /// @param T The temperature value (in units of K) /// @param P The pressure value (in units of Pa) /// @param substance The symbol of the substance - auto thermoPropertiesSubstance (double T, double &P, std::string substance) -> ThermoPropertiesSubstance; + auto thermoPropertiesSubstance(double T, double &P, std::string substance) -> ThermoPropertiesSubstance; + + /// Calculate the thermodynamic properties of a substance. + /// @param T The temperature value (in units of K) + /// @param P The pressure value (in units of Pa) + /// @param substance substance object + auto thermoPropertiesSubstance(double T, double &P, const Substance& substance) -> ThermoPropertiesSubstance; /// Calculate the electro-chemical properties of a substance. /// @param T The temperature value (in units of K) @@ -79,24 +87,48 @@ class ThermoEngine /// @param solvent The symbol of the substance solvent auto electroPropertiesSolvent(double T, double &P, std::string solvent) -> ElectroPropertiesSolvent; + /// Calculate the electro-chemical properties of a substance. + /// @param T The temperature value (in units of K) + /// @param P The pressure value (in units of Pa) + /// @param solvent substance solvent object + auto electroPropertiesSolvent(double T, double &P, const Substance& solvent) -> ElectroPropertiesSolvent; + /// Calculate the physical properties of a substance. /// @param T The temperature value (in units of K) /// @param P The pressure value (in units of Pa) /// @param solvent The symbol of the substance solvent auto propertiesSolvent(double T, double &P, std::string solvent) -> PropertiesSolvent; + /// Calculate the physical properties of a substance. + /// @param T The temperature value (in units of K) + /// @param P The pressure value (in units of Pa) + /// @param solvent substance solvent object + auto propertiesSolvent(double T, double &P, const Substance& solvent) -> PropertiesSolvent; + // Reaction /// Calculate the thermodynamic properties of a reaction. /// @param T The temperature value (in units of K) /// @param P The pressure value (in units of Pa) /// @param reaction The symbol of the reaction - auto thermoPropertiesReaction (double T, double &P, std::string reaction) -> ThermoPropertiesReaction; + auto thermoPropertiesReaction(double T, double &P, std::string reaction) -> ThermoPropertiesReaction; + + /// Calculate the thermodynamic properties of a reaction. + /// @param T The temperature value (in units of K) + /// @param P The pressure value (in units of Pa) + /// @param reaction the reaction object + auto thermoPropertiesReaction(double T, double &P, const Reaction& reaction) -> ThermoPropertiesReaction; /// Calculate the thermodynamic properties of a reaction from the substances participating in the reaction. /// @param T The temperature value (in units of K) /// @param P The pressure value (in units of Pa) /// @param reaction The symbol of the reaction - auto thermoPropertiesReactionFromReactants (double T, double &P, std::string symbol) -> ThermoPropertiesReaction; + auto thermoPropertiesReactionFromReactants(double T, double &P, std::string reaction) -> ThermoPropertiesReaction; + + /// Calculate the thermodynamic properties of a reaction from the substances participating in the reaction. + /// @param T The temperature value (in units of K) + /// @param P The pressure value (in units of Pa) + /// @param reaction the reaction object + auto thermoPropertiesReactionFromReactants(double T, double &P, const Reaction& reaction) -> ThermoPropertiesReaction; /// Pareses a given substance formula present in the database /// @param formula diff --git a/pytests/test-aq17-gem-lma-thermofun.json b/pytests/test-aq17-gem-lma-thermofun.json new file mode 100644 index 00000000..2b20d611 --- /dev/null +++ b/pytests/test-aq17-gem-lma-thermofun.json @@ -0,0 +1,38796 @@ +{ + "datasources": [ + "db.thermohub.org" + ], + "date": "08.02.2020 20:38:27", + "elements": [ + { + "atomic_mass": { + "name": "M0i", + "values": [ + 0 + ] + }, + "class_": { + "4": "CHARGE" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + -65.3399963378906 + ] + }, + "symbol": "Zz" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 1.00794994831085 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 65.3399963378906 + ] + }, + "symbol": "H" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 12.0108003616333 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 5.73999977111816 + ] + }, + "symbol": "C" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 15.999400138855 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 102.569000244141 + ] + }, + "symbol": "O" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 22.9897994995117 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 51.2999992370605 + ] + }, + "symbol": "Na" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 24.3050003051758 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 32.6699981689453 + ] + }, + "symbol": "Mg" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 26.9815006256104 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 28.2999992370605 + ] + }, + "symbol": "Al" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 28.0855007171631 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 18.8099994659424 + ] + }, + "symbol": "Si" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 35.4529991149902 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 111.540000915527 + ] + }, + "symbol": "Cl" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 39.0983009338379 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 64.6800003051758 + ] + }, + "symbol": "K" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 40.0779991149902 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 41.5900001525879 + ] + }, + "symbol": "Ca" + } + ], + "reactions": [ + { + "datasources": null, + "drsm_enthalpy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -947299 + ] + }, + "drsm_entropy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -1628.802946 + ] + }, + "drsm_gibbs_energy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -461638 + ] + }, + "drsm_heat_capacity_p": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -2598.484998 + ] + }, + "drsm_volume": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -34.822208 + ] + }, + "equation": "Ca4Al6Si6O24(CO3) + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3", + "limitsTP": { + "lowerP": 0.1, + "lowerT": 273.15, + "range": false, + "upperP": 1000000, + "upperT": 298.15 + }, + "logKr": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + 80.875017 + ] + }, + "reactants": [ + { + "coefficient": 6, + "symbol": "H4SiO4@" + }, + { + "coefficient": -1, + "symbol": "Meionite-Ca" + }, + { + "coefficient": 4, + "symbol": "Ca+2" + }, + { + "coefficient": -25, + "symbol": "H+" + }, + { + "coefficient": 1, + "symbol": "HCO3-" + }, + { + "coefficient": 6, + "symbol": "Al+3" + } + ], + "symbol": "Meionite-Ca" + }, + { + "TPMethods": [ + { + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 45576.5511431312, + -116.731447311398, + 0, + 0, + 0 + ] + }, + "method": { + "7": "logk_3_term_extrap" + } + } + ], + "datasources": null, + "drsm_enthalpy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -872557 + ] + }, + "drsm_entropy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -1273.361998 + ] + }, + "drsm_gibbs_energy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -492873 + ] + }, + "drsm_heat_capacity_p": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -2234.808008 + ] + }, + "drsm_volume": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -23.621949 + ] + }, + "equation": "Mg5Al4Si6O22(OH)2 + 22H+ = 5Mg+2 + 6H4SiO4@ + 4Al+3", + "limitsTP": { + "lowerP": 0.1, + "lowerT": 273.15, + "range": false, + "upperP": 1000000, + "upperT": 298.15 + }, + "logKr": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + 86.347122 + ] + }, + "reactants": [ + { + "coefficient": -1, + "symbol": "Gedrite-Mg" + }, + { + "coefficient": -22, + "symbol": "H+" + }, + { + "coefficient": 4, + "symbol": "Al+3" + }, + { + "coefficient": 5, + "symbol": "Mg+2" + }, + { + "coefficient": 6, + "symbol": "H4SiO4@" + } + ], + "symbol": "Gedrite-Mg" + }, + { + "TPMethods": [ + { + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 41843.5400537728, + -117.965713199459, + 0, + 0, + 0 + ] + }, + "method": { + "7": "logk_3_term_extrap" + } + } + ], + "datasources": null, + "drsm_enthalpy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -801089 + ] + }, + "drsm_entropy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -1140.189985 + ] + }, + "drsm_gibbs_energy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -461110 + ] + }, + "drsm_heat_capacity_p": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -2258.437864 + ] + }, + "drsm_volume": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -23.906949 + ] + }, + "equation": "Ca2Mg3Al4Si6O22(OH)2 + 22H+ = 3Mg+2 + 6H4SiO4@ + 2Ca+2 + 4Al+3", + "limitsTP": { + "lowerP": 0.1, + "lowerT": 273.15, + "range": false, + "upperP": 1000000, + "upperT": 298.15 + }, + "logKr": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + 80.782516 + ] + }, + "reactants": [ + { + "coefficient": -1, + "symbol": "Tschermakite-Mg" + }, + { + "coefficient": 2, + "symbol": "Ca+2" + }, + { + "coefficient": -22, + "symbol": "H+" + }, + { + "coefficient": 3, + "symbol": "Mg+2" + }, + { + "coefficient": 6, + "symbol": "H4SiO4@" + }, + { + "coefficient": 4, + "symbol": "Al+3" + } + ], + "symbol": "Tschermakite-Mg" + }, + { + "TPMethods": [ + { + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 41068.2930818657, + -112.608666730033, + 0, + 0, + 0 + ] + }, + "method": { + "7": "logk_3_term_extrap" + } + } + ], + "datasources": null, + "drsm_enthalpy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -786247 + ] + }, + "drsm_entropy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -936.111361 + ] + }, + "drsm_gibbs_energy": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -507114 + ] + }, + "drsm_heat_capacity_p": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -2155.877923 + ] + }, + "drsm_volume": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + -22.085351 + ] + }, + "equation": "NaCa2Mg4Al3Si6O22(OH)2 + 22H+ = Na+ + 4Mg+2 + 6H4SiO4@ + 2Ca+2 + 3Al+3", + "limitsTP": { + "lowerP": 0.1, + "lowerT": 273.15, + "range": false, + "upperP": 1000000, + "upperT": 298.15 + }, + "logKr": { + "errors": 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a/pytests/test-thermoengine-thermofun.json +++ b/pytests/test-thermoengine-thermofun.json @@ -1137,6 +1137,407 @@ "datasources": [ "[1998SHO/EA]" ] + }, + { + "Pst": 100000, + "TPMethods": [ + { + "eos_hkf_coeffs": { + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "values": [ + 0.18999999761581, + 170, + 20, + -27000, + 29.10000038147, + -512000, + 12910, + 0 + ] + }, + "method": { + "3": "solute_hkf88_reaktoro" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "datasources": [ + "" + ], + "formula": "SiO2@", + "formula_charge": 0, + "name": "SiO2 (aq)", + "sm_enthalpy": { + "units": [ + "J/mol" + ], + "values": [ + -878357 + ] + }, + "sm_entropy_abs": { + "units": [ + "J/(mol*K)" + ], + "values": [ + 75.311996459961 + ] + }, + "sm_gibbs_energy": { + "units": [ + "J/mol" + ], + 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- "logk_ft_coeffs": { - "values": [ - 0, - 0, - 49480.5741302139, - -135.727504800267, - 0, - 0, - 0 - ] - } - } - ], "logKr": { "values": [ 80.875017 @@ -1262,6 +1645,116 @@ }, "references": [] }, + { + "TPMethods": [ + { + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ] + }, + "method": { + "4": "logk_1_term_extrap0" + } + } + ], + "datasources": null, + "drsm_enthalpy": { + "errors": [ + 400 + ], + "status": [ + {} + ], + "values": [ + 0 + ] + }, + "drsm_entropy": { + "errors": [ + 0.2 + ], + "status": [ + {} + ], + "values": [ + 0 + ] + }, + "drsm_gibbs_energy": { + "errors": [ + 200 + ], + "status": [ + {} + ], + "values": [ + 0 + ] + }, + "drsm_heat_capacity_p": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + 0 + ] + }, + "drsm_volume": { + "errors": [ + 0 + ], + "status": [ + {} + ], + "values": [ + 0 + ] + }, + "equation": "H4SiO4@ = SiO2@ + 2H2O@", + "limitsTP": { + "lowerP": 0.1, + "lowerT": 273.15, + "range": false, + "upperP": 5000000000, + "upperT": 1073.15 + }, + "logKr": { + "errors": [ + 0.035038 + ], + "status": [ + {} + ], + "values": [ + 0 + ] + }, + "reactants": [ + { + "coefficient": -1, + "symbol": "H4SiO4@" + }, + { + "coefficient": 1, + "symbol": "SiO2@" + }, + { + "coefficient": 2, + "symbol": "H2O@" + } + ], + "symbol": "H4SiO4@" + }, { "symbol": "Gedrite-Mg", "equation": "Mg5Al4Si6O22(OH)2 + 22H+ = 5Mg+2 + 6H4SiO4@ + 4Al+3", diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index 8ecd01a9..b3a235ca 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -7,6 +7,7 @@ class TestThermoEngine(unittest.TestCase): def setUp(self): self.engine = thermofun.ThermoEngine('pytests/test-thermoengine-thermofun.json') + self.engine2 = thermofun.ThermoEngine('pytests/test-aq17-gem-lma-thermofun.json') def test_properties_substance(self): assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "Quartz").gibbs_energy.val == pytest.approx(-889055.513, 1e-5, 1e-14) @@ -17,7 +18,6 @@ def test_properties_substance(self): assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").volume.val == pytest.approx(3.43432, 1e-5, 1e-14) assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").entropy.val == pytest.approx(239.07241, 1e-5, 1e-14) assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").heat_capacity_cp.val == pytest.approx(71.9893685, 1e-5, 1e-14) - def test_properties_reaction_from_equation(self): assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-8.48014, 1e-5, 1e-14) @@ -26,3 +26,13 @@ def test_properties_reaction_from_equation(self): assert self.engine.thermoPropertiesReaction(873.15, 3000e5, "Cal = Ca+2 + CO3-2").reaction_heat_capacity_cp.val == pytest.approx(-718.75763, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_gibbs_energy.ddt == pytest.approx( -self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_entropy.val, 1e-5, 1e-14) + + def test_properties_reaction(self): + assert self.engine2.thermoPropertiesReaction(298.15, 1e5, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(80.873916, 1e-5, 1e-14) + assert self.engine2.thermoPropertiesReaction(423.15, 0, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(28.243799, 1e-5, 1e-14) + assert self.engine2.thermoPropertiesReaction(298.15, 0, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").log_equilibrium_constant.val == pytest.approx(80.873916, 1e-5, 1e-14) + assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_heat_capacity_cp.val == pytest.approx(-1072.969936, 1e-5, 1e-14) + assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_entropy.val == pytest.approx(-1704.130129, 1e-5, 1e-14) + assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_volume.val == pytest.approx(-60.00281, 1e-5, 1e-14) + assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_enthalpy.val == pytest.approx(-1139970.03233, 1e-5, 1e-14) + diff --git a/python/pyThermoFun/pyThermoEngine.cpp b/python/pyThermoFun/pyThermoEngine.cpp index 65e60015..77aaea25 100644 --- a/python/pyThermoFun/pyThermoEngine.cpp +++ b/python/pyThermoFun/pyThermoEngine.cpp @@ -24,6 +24,8 @@ namespace py = pybind11; // ThermoFun includes #include #include +#include +#include #include namespace ThermoFun { @@ -33,6 +35,18 @@ void exportThermoEngine(py::module& m) auto appendData1 = static_cast(&ThermoEngine::appendData); auto appendData2 = static_cast, std::string)>(&ThermoEngine::appendData); + auto thermoPropertiesSubstance1 = static_cast(&ThermoEngine::thermoPropertiesSubstance); + auto electroPropertiesSolvent1 = static_cast(&ThermoEngine::electroPropertiesSolvent); + auto propertiesSolvent1 = static_cast(&ThermoEngine::propertiesSolvent); + auto thermoPropertiesReaction1 = static_cast(&ThermoEngine::thermoPropertiesReaction); + auto thermoPropertiesReactionFromReactants1 = static_cast(&ThermoEngine::thermoPropertiesReactionFromReactants); + + auto thermoPropertiesSubstance2 = static_cast(&ThermoEngine::thermoPropertiesSubstance); + auto electroPropertiesSolvent2 = static_cast(&ThermoEngine::electroPropertiesSolvent); + auto propertiesSolvent2 = static_cast(&ThermoEngine::propertiesSolvent); + auto thermoPropertiesReaction2 = static_cast(&ThermoEngine::thermoPropertiesReaction); + auto thermoPropertiesReactionFromReactants2 = static_cast(&ThermoEngine::thermoPropertiesReactionFromReactants); + py::class_(m, "ThermoEngine") // .def(py::init<>()) .def(py::init()) @@ -42,11 +56,16 @@ void exportThermoEngine(py::module& m) .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") .def("setSolventSymbol", &ThermoEngine::setSolventSymbol) .def("solventSymbol", &ThermoEngine::solventSymbol) - .def("thermoPropertiesSubstance", &ThermoEngine::thermoPropertiesSubstance, (py::arg("T"), py::arg("P"), "substance")) - .def("electroPropertiesSolvent", &ThermoEngine::electroPropertiesSolvent, (py::arg("T"), py::arg("P"), "solvent")) - .def("propertiesSolvent", &ThermoEngine::propertiesSolvent, (py::arg("T"), py::arg("P"), "solvent")) - .def("thermoPropertiesReaction", &ThermoEngine::thermoPropertiesReaction, (py::arg("T"), py::arg("P"), "reaction")) - .def("thermoPropertiesReactionFromReactants", &ThermoEngine::thermoPropertiesReactionFromReactants, (py::arg("T"), py::arg("P"), "symbol")) + .def("thermoPropertiesSubstance", thermoPropertiesSubstance1, "Calculate the thermodynamic properties of a substance with a given symbol.") + .def("electroPropertiesSolvent", electroPropertiesSolvent1, "Calculate the electro-chemical properties of a substance solvent with a given symbol.") + .def("propertiesSolvent", propertiesSolvent1, "Calculate the properties of a substance solvent with a given symbol.") + .def("thermoPropertiesReaction", thermoPropertiesReaction1, "Calculate the thermodynamic properties of a reaction with a given symbol, or for a given reaction equation.") + .def("thermoPropertiesReactionFromReactants", thermoPropertiesReactionFromReactants1, "Calculate the thermodynamic properties of a reaction from reactants with a given symbol.") + .def("thermoPropertiesSubstance", thermoPropertiesSubstance2, "Calculate the thermodynamic properties of a given substance object.") + .def("electroPropertiesSolvent", electroPropertiesSolvent2, "Calculate the electro-chemical properties of a given substance solvent object.") + .def("propertiesSolvent", propertiesSolvent2, "Calculate the properties of a given substance solvent object.") + .def("thermoPropertiesReaction", thermoPropertiesReaction2, "Calculate the thermodynamic properties of a given reaction object.") + .def("thermoPropertiesReactionFromReactants", thermoPropertiesReactionFromReactants2, "Calculate the thermodynamic properties from the reactants of a given reaction object.") ; } From 16abb1db0c61578ee7966b9c3360739a49d725db Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Tue, 31 Mar 2020 16:48:57 +0000 Subject: [PATCH 073/190] Merged in bugfix (pull request #39) Bugfix * fix check for H+ * fix for HKF properties close to the critical point --- ThermoFun/Substances/Solute/SoluteHKFgems.cpp | 2 +- ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp | 2 +- ThermoFun/Substances/Solvent/WaterHGK-JNgems.cpp | 6 +++--- ThermoFun/ThermoEngine.cpp | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/ThermoFun/Substances/Solute/SoluteHKFgems.cpp b/ThermoFun/Substances/Solute/SoluteHKFgems.cpp index 4dabbbe8..7b0e9f4a 100644 --- a/ThermoFun/Substances/Solute/SoluteHKFgems.cpp +++ b/ThermoFun/Substances/Solute/SoluteHKFgems.cpp @@ -224,7 +224,7 @@ auto gShok2(Reaktoro_::Temperature TC, Reaktoro_::Pressure Pbar, const Propertie g.gTT = a * dDbdTT + 2.0e0 * dDbdT * dadT + Db * dadTT; // Check if the point (T,P) is inside region II, as depicted in Fig. 6 of Shock and others (1992), on page 809 - if ((TC > 155.0 && TC < 355.0 && Pbar < 1000.0) || (TC>=355 && Pbar >=500 && Pbar < 1000)) + if ((TC > 155.0 && TC < 355.0 && Pbar < 1000.0) || (TC>=355 && Pbar >=500 && Pbar < 1000) || (TC>=355 && Pbar<500)) { tempy = ((TC - 155.0) / 300.0); ft = pow(tempy,4.8) + cC[0] * pow(tempy,16.); diff --git a/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp b/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp index b94eb2f1..aef8021c 100644 --- a/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp +++ b/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp @@ -259,7 +259,7 @@ auto functionG(Reaktoro_::Temperature T, Reaktoro_::Pressure P, const Properties gPP = gP * (gP/g + beta + betaP/beta + r*beta/(1 - r)); // Check if the point (T,P) is inside region II, as depicted in Fig. 6 of Shock and others (1992), on page 809 - if ((TdegC > 155.0 && TdegC < 355.0 && Pbar < 1000.0) || (TdegC>=355 && Pbar >=500 && Pbar < 1000)) + if ((TdegC > 155.0 && TdegC < 355.0 && Pbar < 1000.0) || (TdegC>=355 && Pbar >=500 && Pbar < 1000) || (TdegC>=355 && Pbar<500)) { // Use equations (32)-(44) of Shock and others (1992) to compute the function g and its partial derivatives on region II const auto af1 = 3.666660e+01; // unit: K diff --git a/ThermoFun/Substances/Solvent/WaterHGK-JNgems.cpp b/ThermoFun/Substances/Solvent/WaterHGK-JNgems.cpp index e898b67c..e28f2f25 100644 --- a/ThermoFun/Substances/Solvent/WaterHGK-JNgems.cpp +++ b/ThermoFun/Substances/Solvent/WaterHGK-JNgems.cpp @@ -485,9 +485,9 @@ auto WaterHGKgems::calculateWaterHGKgems(double T, double &P) -> void memcpy(&wl, &wr, sizeof(WPROPS)); memcpy(&wr, &tw, sizeof(WPROPS)); - double temp = aSta.Dens[0]; - aSta.Dens[0] = aSta.Dens[1]; - aSta.Dens[1] = temp; + //double temp = aSta.Dens[0]; + //aSta.Dens[0] = aSta.Dens[1]; + //aSta.Dens[1] = temp; } else { diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 201e6e1d..2ebb26dd 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -170,7 +170,7 @@ struct ThermoEngine::Impl preferences.method_P = preferences.workSubstance.method_P(); // check for H+ - if (preferences.workSubstance.name() == "H+") + if (preferences.workSubstance.symbol() == "H+") preferences.isHydrogen = true; else preferences.isHydrogen = false; From e1f8c91a26e2d85312da079e5ee2afe900ac5860 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Tue, 7 Apr 2020 07:19:49 +0000 Subject: [PATCH 074/190] Merged in bugfix (pull request #40) * fix for reaction properties logk_fpt_function * check if reaction / dependent substance methods are correctly defined --- ThermoFun/Reactions/LogK_function_of_T.cpp | 40 ++++++++++--- ThermoFun/ThermoEngine.cpp | 15 +++++ pytests/Reactions/test-logKfT-thermofun.json | 61 ++++++++++++++++++++ pytests/Reactions/test_logKfT.py | 15 +++++ tests/interfaceTest/src/main.cpp | 7 ++- 5 files changed, 130 insertions(+), 8 deletions(-) create mode 100644 pytests/Reactions/test-logKfT-thermofun.json create mode 100644 pytests/Reactions/test_logKfT.py diff --git a/ThermoFun/Reactions/LogK_function_of_T.cpp b/ThermoFun/Reactions/LogK_function_of_T.cpp index 58a09237..1462b80b 100644 --- a/ThermoFun/Reactions/LogK_function_of_T.cpp +++ b/ThermoFun/Reactions/LogK_function_of_T.cpp @@ -12,7 +12,7 @@ auto thermoPropertiesReaction_LogK_fT(Reaktoro_::Temperature TK, Reaktoro_::Pres auto R_T = TK * R_CONSTANT; auto ref_tpr = reaction.thermo_ref_prop(); auto A = reaction.thermo_parameters().reaction_logK_fT_coeff; - auto Cp = reaction.thermo_parameters().reaction_Cp_fT_coeff; + auto CpCoeff = reaction.thermo_parameters().reaction_Cp_fT_coeff; auto dVr = ref_tpr.reaction_volume; //Gr = rc[q].Gs[0]; auto dHr = ref_tpr.reaction_enthalpy; auto dSr = ref_tpr.reaction_entropy; @@ -22,11 +22,6 @@ auto thermoPropertiesReaction_LogK_fT(Reaktoro_::Temperature TK, Reaktoro_::Pres auto Tr = reaction.referenceT(); /// deal with Cp and A parameters conversion -// if (A.size() == 0 && Cp.size() > 4) - -// if (Cp.size() == 0 && A.size() > 6) -// convert - switch (CE) { case MethodCorrT_Thrift::type::CTM_EK0: // 1-term lgK = const @@ -58,6 +53,37 @@ auto thermoPropertiesReaction_LogK_fT(Reaktoro_::Temperature TK, Reaktoro_::Pres break; case MethodCorrT_Thrift::type::CTM_LGK: // full 7-term logK approx case MethodCorrT_Thrift::type::CTM_LGX: // (derived from dCp=f(T)) + if (A.size() == 0 && CpCoeff.size() > 0) + { + //from Cp to A + A.resize(7, 0.0); + CpCoeff.resize(5, 0.0); + + // calculation of logK=f(T) coeffs (only first 5 Cp coefficients, conforming to Haas-Fisher function) + A[0] = (( dSr - CpCoeff[0] - CpCoeff[0]*log(TK) - CpCoeff[1]*TK + CpCoeff[2]/(2.0*TK*TK) + + 2.0*CpCoeff[3]/pow(TK,0.5) - CpCoeff[4]*TK*TK/2.0 ) / Rln10).val; + A[1] = CpCoeff[1]/(2.0*Rln10); + A[2] = (-( dHr - CpCoeff[0]*TK - CpCoeff[1]*TK*TK/2.0 + CpCoeff[2]/TK + - 2.0*CpCoeff[3]*pow(TK,0.5) - CpCoeff[4]*TK*TK*TK/3.0 ) / Rln10).val; + A[3] = CpCoeff[0]/Rln10; + A[4] = CpCoeff[2]/(2.0*Rln10); + A[5] = CpCoeff[4]/(6.0*Rln10); + A[6] = -4.0*CpCoeff[3]/Rln10; + } + + if (CpCoeff.size() == 0 && A.size() > 0) + { + //from A to Cp + A.resize(7, 0.0); + CpCoeff.resize(5, 0.0); + + CpCoeff[0] = Rln10 * A[3]; + CpCoeff[1] = Rln10 * 2.0 * A[1]; + CpCoeff[2] = Rln10 * 2.0 * A[4]; + CpCoeff[3] = -Rln10 * 0.25 * A[6]; + CpCoeff[4] = Rln10 * 6.0 * A[5]; + } + lgK = A[0] + A[1] * TK + A[2]/TK + A[3] * log(TK) + A[4] / (TK*TK) + A[5] * (TK*TK) + A[6] / pow(TK,0.5); dHr = Rln10 *( A[1]*(TK*TK) - A[2] + A[3]*TK - 2.0*A[4]/TK @@ -66,7 +92,7 @@ auto thermoPropertiesReaction_LogK_fT(Reaktoro_::Temperature TK, Reaktoro_::Pres A[4]/(TK*TK) + 3.0*A[5]*(TK*TK) + 0.5*A[6]/pow(TK,0.5) ); // dGr_d = dHr - dSr * T; // if( rc[q].DCp ) - dCpr = Cp[0] + Cp[1]*TK + Cp[2]/(TK*TK) + Cp[4]*(TK*TK) + Cp[3]/pow(TK,0.5); + dCpr = CpCoeff[0] + CpCoeff[1]*TK + CpCoeff[2]/(TK*TK) + CpCoeff[4]*(TK*TK) + CpCoeff[3]/pow(TK,0.5); // dHr = Rln10 * T_2 * ( A[1] - A[2]/T_2 + A[3]/T - // 2.0*A[4]/T_3 + 2.0*A[5]*T - 0.5*A[6]/T_15 ); // dSr = Rln10 * ( A[0] + 2.0*A[1]*T + A[3]*(1.0+lnT) - diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 2ebb26dd..f75c1968 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -548,6 +548,13 @@ struct ThermoEngine::Impl // auto methodP = reac.method_P(); if (!pref.isReacFromReactants) { + switch (pref.method_genEOS) + { + case MethodGenEoS_Thrift::type::CTPM_REA: + pref.method_T = MethodCorrT_Thrift::type::CTM_LGK; + + } + switch (pref.method_T) { case MethodCorrT_Thrift::type::CTM_LGX: @@ -654,6 +661,14 @@ struct ThermoEngine::Impl { auto coeff = reactant.second; auto substance = reactant.first; + auto s = database.getSubstance(substance); + + // check if substance is correctly defined + if (!s.methodGenEOS() && !s.method_P() && !s.method_T() && s.reactionSymbol() == symbol) + { + errorMethodNotFound("reaction", symbol, __LINE__, __FILE__); + } + auto tps = thermo_properties_substance_fn(T, P,P, substance); /*thermoPropertiesSubstance(T, P, substance);*/ tpr.reaction_heat_capacity_cp += tps.heat_capacity_cp*coeff; diff --git a/pytests/Reactions/test-logKfT-thermofun.json b/pytests/Reactions/test-logKfT-thermofun.json new file mode 100644 index 00000000..86d0210e --- /dev/null +++ b/pytests/Reactions/test-logKfT-thermofun.json @@ -0,0 +1,61 @@ +{ + "datasources": [ + "db.thermohub.org" + ], + "date": "05.03.2020 12:00:00", + "elements": [], + "reactions": [ + { + "symbol": "NaHCO3@", + "equation": "1.000 Na+ + 1.000 HCO3- = NaHCO3@", + "reactants": [ + { + "symbol": "NaHCO3@", + "coefficient": 1 + }, + { + "symbol": "Na+", + "coefficient": -1 + }, + { + "symbol": "HCO3-", + "coefficient": -1 + } + ], + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "logk_fpt_function" + }, + "logk_ft_coeffs": { + "values": [ + 1.8528, + 0, + -606.24 + ] + } + } + ] + } + ], + "substances": [ + { + "symbol": "NaHCO3@", + "formula": "NaHCO3@", + "reaction": "NaHCO3@", + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "Tst": 298.15, + "Pst": 100000 + } + ], + "thermodataset": [ + "AQ17" + ] +} \ No newline at end of file diff --git a/pytests/Reactions/test_logKfT.py b/pytests/Reactions/test_logKfT.py new file mode 100644 index 00000000..50b1a4e9 --- /dev/null +++ b/pytests/Reactions/test_logKfT.py @@ -0,0 +1,15 @@ +import thermofun as thermofun +import pytest as pytest +import unittest + + +class TestThermoEngine(unittest.TestCase): + + def setUp(self): + self.engine = thermofun.ThermoEngine('pytests/Reactions/test-logKfT-thermofun.json') + + def test_properties_logKfT_reaction(self): + assert self.engine.thermoPropertiesReaction(298.15, 1e5, "NaHCO3@").log_equilibrium_constant.val == pytest.approx(-0.1805389, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(298.15, 1e5, "NaHCO3@").reaction_heat_capacity_cp.val == pytest.approx(0.0, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(298.15, 1e5, "NaHCO3@").reaction_entropy.val == pytest.approx(35.4716, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(298.15, 1e5, "NaHCO3@").reaction_enthalpy.val == pytest.approx(11606.384, 1e-5, 1e-14) \ No newline at end of file diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index e4b28f71..9af58f77 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -59,10 +59,15 @@ // Test - ThermoEngine engine("slop98-thermofun.json"); + ThermoEngine engine("aq17-thermofun.json"); + + engine.appendData("append-thermofun.json"); auto P = 1e5; + engine.thermoPropertiesReaction(298.15, P, "NaHCO3@"); + auto tps = engine.thermoPropertiesSubstance(298.15, P, "NaHCO3@"); + auto tpr = engine.thermoPropertiesReaction(298.15, P, "Cal = Ca+2 + CO3-2"); auto elements = engine.parseSubstanceFormula("H2O@"); From 2bb61e8015a4cd86108f7c4d23f0914c28ecb597 Mon Sep 17 00:00:00 2001 From: dmiron Date: Tue, 7 Apr 2020 09:44:31 +0200 Subject: [PATCH 075/190] version 0.3.2 --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 7af58f3b..33c3b449 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.0) # Set the name of the project -project(ThermoFun VERSION 0.3.0 LANGUAGES CXX) +project(ThermoFun VERSION 0.3.2 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") From 72c0c3f8eec60466dfaba0b150506ee48b5dbca8 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Tue, 7 Apr 2020 07:52:51 +0000 Subject: [PATCH 076/190] Merged in origin-hub (pull request #41) Origin hub * bug-fix entropy of reaction * version 0.3.2 --- CMakeLists.txt | 2 +- ThermoFun/Batch/ThermoBatch.h | 2 +- tests/interfaceTest/src/main.cpp | 10 +++++++--- 3 files changed, 9 insertions(+), 5 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 7af58f3b..33c3b449 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.0) # Set the name of the project -project(ThermoFun VERSION 0.3.0 LANGUAGES CXX) +project(ThermoFun VERSION 0.3.2 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") diff --git a/ThermoFun/Batch/ThermoBatch.h b/ThermoFun/Batch/ThermoBatch.h index 4f74f8f0..89b1ac4d 100644 --- a/ThermoFun/Batch/ThermoBatch.h +++ b/ThermoFun/Batch/ThermoBatch.h @@ -270,7 +270,7 @@ const std::map defaultPropertyUnits = {"reaction_helmholtz_energy", "J/mol" }, {"reaction_internal_energy", "J/mol" }, {"reaction_enthalpy", "J/mol" }, - {"reaction_entropy", "J/mol" }, + {"reaction_entropy", "J/K/mol" }, {"reaction_volume", "J/bar" }, {"reaction_heat_capacity_cp", "J/K/mol" }, {"reaction_heat_capacity_cv", "J/K/mol" }, diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 9af58f77..d687ecd0 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -68,16 +68,20 @@ engine.thermoPropertiesReaction(298.15, P, "NaHCO3@"); auto tps = engine.thermoPropertiesSubstance(298.15, P, "NaHCO3@"); - auto tpr = engine.thermoPropertiesReaction(298.15, P, "Cal = Ca+2 + CO3-2"); + ThermoEngine engine2("slop98-thermofun.json"); - auto elements = engine.parseSubstanceFormula("H2O@"); + auto P = 1e5; + + auto tpr = engine2.thermoPropertiesReaction(298.15, P, "Cal = Ca+2 + CO3-2"); + + auto elements = engine2.parseSubstanceFormula("H2O@"); Reaction reac; reac.fromEquation("H2O@ = H+ + OH-"); - auto waterprop = engine.thermoPropertiesReaction(298.15, P, "H2O@ = H+ + OH-"); + auto waterprop = engine2.thermoPropertiesReaction(298.15, P, "H2O@ = H+ + OH-"); // batch.thermoPropertiesReaction(25, 1, "H2O@ = H+ + OH-", "logKr").toCSV("test_reac.cvs"); // batch.thermoPropertiesReaction(25, 1, "Al+3 + 4H2O@ + 0Ca+2 = 1Al(OH)4- + 4 \nH+", "logKr").toCSV("test_reac2.cvs"); From 8fdfb484d3488bd27d7b128376b55c06ef5414c4 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 8 Apr 2020 18:17:55 +0200 Subject: [PATCH 077/190] removed schemas folder, used only by ThermoFunGui --- Resources/data/README.md | 2 - Resources/data/schemas/aragraphdb.schema.json | 4028 ----------------- .../data/schemas/chemeqspeciation.schema.json | 242 - .../data/schemas/chemeqsysdef.schema.json | 376 -- .../data/schemas/chemeqsysrecipe.schema.json | 427 -- .../data/schemas/composition.schema.json | 339 -- Resources/data/schemas/compound.schema.json | 178 - .../data/schemas/constituent.schema.json | 219 - Resources/data/schemas/datasource.schema.json | 395 -- Resources/data/schemas/docpages.schema.json | 102 - Resources/data/schemas/element.schema.json | 588 --- Resources/data/schemas/impex.schema.json | 971 ---- Resources/data/schemas/ingredient.schema.json | 238 - .../data/schemas/interaction.schema.json | 589 --- .../data/schemas/kineticmodel.schema.json | 446 -- .../data/schemas/kineticrate.schema.json | 491 -- .../data/schemas/mixingmodel.schema.json | 421 -- .../data/schemas/newdb/araimpex.schema.json | 947 ---- .../data/schemas/newdb/graphdb.schema.json | 3005 ------------ Resources/data/schemas/phase.schema.json | 534 --- Resources/data/schemas/prop.schema.json | 1163 ----- Resources/data/schemas/query.schema.json | 180 - Resources/data/schemas/reaction.schema.json | 803 ---- .../data/schemas/reactionset.schema.json | 432 -- Resources/data/schemas/substance.schema.json | 1068 ----- .../data/schemas/thermodataset.schema.json | 396 -- 26 files changed, 18580 deletions(-) delete mode 100644 Resources/data/README.md delete mode 100644 Resources/data/schemas/aragraphdb.schema.json delete mode 100644 Resources/data/schemas/chemeqspeciation.schema.json delete mode 100644 Resources/data/schemas/chemeqsysdef.schema.json delete mode 100644 Resources/data/schemas/chemeqsysrecipe.schema.json delete mode 100644 Resources/data/schemas/composition.schema.json delete mode 100644 Resources/data/schemas/compound.schema.json delete mode 100644 Resources/data/schemas/constituent.schema.json delete mode 100644 Resources/data/schemas/datasource.schema.json delete mode 100644 Resources/data/schemas/docpages.schema.json delete mode 100644 Resources/data/schemas/element.schema.json delete mode 100644 Resources/data/schemas/impex.schema.json delete mode 100644 Resources/data/schemas/ingredient.schema.json delete mode 100644 Resources/data/schemas/interaction.schema.json delete mode 100644 Resources/data/schemas/kineticmodel.schema.json delete mode 100644 Resources/data/schemas/kineticrate.schema.json delete mode 100644 Resources/data/schemas/mixingmodel.schema.json delete mode 100644 Resources/data/schemas/newdb/araimpex.schema.json delete mode 100644 Resources/data/schemas/newdb/graphdb.schema.json delete mode 100644 Resources/data/schemas/phase.schema.json delete mode 100644 Resources/data/schemas/prop.schema.json delete mode 100644 Resources/data/schemas/query.schema.json delete mode 100644 Resources/data/schemas/reaction.schema.json delete mode 100644 Resources/data/schemas/reactionset.schema.json delete mode 100644 Resources/data/schemas/substance.schema.json delete mode 100644 Resources/data/schemas/thermodataset.schema.json diff --git a/Resources/data/README.md b/Resources/data/README.md deleted file mode 100644 index 4c5d1283..00000000 --- a/Resources/data/README.md +++ /dev/null @@ -1,2 +0,0 @@ -This folder contains data schcemas and local databases used by the BSONUI/BSONIO application. - diff --git a/Resources/data/schemas/aragraphdb.schema.json b/Resources/data/schemas/aragraphdb.schema.json deleted file mode 100644 index 0cbcefc0..00000000 --- a/Resources/data/schemas/aragraphdb.schema.json +++ /dev/null @@ -1,4028 +0,0 @@ -{ - "name": "aragraphdb", - "doc": "Apache Thrift IDL definition for AQL and ArangoDB graph database interface\n", - "namespaces": { - "*": "graph" - }, - "includes": [ -"prop", -"datasource", -"element", -"substance", -"reaction", -"reactionset", -"thermodataset", -"interaction", -"mixingmodel", -"kineticrate", -"kineticmodel", -"phase", -"compound", -"constituent", -"ingredient", -"chemeqsysdef", -"chemeqsysrecipe", -"chemeqspeciation" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "VertexDataSource", - "doc": "Datasource vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.3.0", "6.2" ], - "to_key": [ "6.1" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\" in MongoDB (may be absent in ArangoDB)\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label is \"datasource\" for all datasources: goes to the name of collection in ArangoDB\n", - "required": "required", - "default": "datasource" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "datasource.DataSource" - }, - "doc": "properties of datasource as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexElement", - "doc": "Element vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "6.1", "6.3","6.13", "6.14"], - "to_key": [ "6.1", "6.5", "6.14" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\" in MongoDB (may be absent in ArangoDB)\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label is \"element\" for all elements: goes into the name of collection in ArangoDB\n", - "required": "required", - "default": "element" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "element.Element" - }, - "doc": "properties of element as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexSubstance", - "doc": "Substance vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "6.1", "6.3", "6.6", "6.2", "6.5" ], - "to_key": [ "properties.symbol", "properties.class_", "properties.sourcetdb" ], - "to_unique": [ "properties.symbol", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all substances\n", - "required": "required", - "default": "substance" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.Substance" - }, - "doc": "properties of substance as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReaction", - "doc": "Reaction vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "6.1", "6.4", "6.6", "6.2", "6.3" ], - "to_key": [ "properties.symbol", "properties.sourcetdb", "properties.level" ], - "to_unique": [ "properties.symbol", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactions\n", - "required": "required", - "default": "reaction" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.Reaction" - }, - "doc": "properties of reaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReactionSet", - "doc": "Reactionset vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "6.1", "6.4", "6.2", "6.8", "6.3" ], - "to_key": [ "properties.symbol", "properties.stype", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "reactionset" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reactionset.ReactionSet" - }, - "doc": "properties of reactionset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexThermoDataSet", - "doc": "Thermodataset vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "6.1", "6.4", "6.2", "6.8" ], - "to_key": [ "properties.symbol", "properties.stype", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "thermodataset" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "thermodataset.ThermoDataSet" - }, - "doc": "properties of thermodataset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexInteraction", - "doc": "Interaction vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4", "6.5", "6.6" ], - "to_key": [ "properties.symbol", "properties.sourcetdb", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all interactions\n", - "required": "required", - "default": "interaction" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "interaction.Interaction" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexMixingModel", - "doc": "MixingModel vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.6" ], - "to_key": [ "properties.symbol", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all mixingmodels\n", - "required": "required", - "default": "mixingmodel" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "mixingmodel.MixingModel" - }, - "doc": "properties of mixingmodel as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexKineticRate", - "doc": "KineticRate vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4", "6.5", "6.6" ], - "to_key": [ "properties.symbol", "properties.sourcetdb", "properties.level" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all kinetic rates\n", - "required": "required", - "default": "kineticrate" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "kineticrate.KineticRate" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexKineticModel", - "doc": "KineticModel vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all mixingmodels\n", - "required": "required", - "default": "kineticmodel" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "kineticmodel.KineticModel" - }, - "doc": "properties of kineticmodel as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexPhase", - "doc": "Phase vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.4", "6.5", "6.6", "6.7" ], - "to_key": [ "properties.symbol", "properties.aggregate_state", "properties.sourcetdb" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all phases\n", - "required": "required", - "default": "phase" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "phase.Phase" - }, - "doc": "properties of phase as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexCompound", - "doc": "Composition compound entity vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition compound entities\n", - "required": "required", - "default": "compound" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "compound.Compound" - }, - "doc": "properties of composition compound as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexConstituent", - "doc": "Composition constituent entity vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.6", "6.7" ], - "to_key": [ "properties.symbol" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition entities\n", - "required": "required", - "default": "constituent" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "constituent.Constituent" - }, - "doc": "properties of composition constituent as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexIngredient", - "doc": "Composition ingredient entity vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.6", "6.7" ], - "to_key": [ "properties.symbol" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition entities\n", - "required": "required", - "default": "ingredient" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "ingredient.Ingredient" - }, - "doc": "properties of composition ingredient as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysDef", - "doc": "Chemical system definition (chemsysdef) vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.5" ], - "to_key": [ "properties.symbol", "properties.cesdtyp", "properties.thermodataset" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system definitions\n", - "required": "required", - "default": "chemeqsysdef" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysdef.ChemEqSysDef" - }, - "doc": "properties of chemsystdef as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysRecipe", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4" ], - "to_key": [ "properties.symbol", "properties.chemeqsysdef" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqsysrecipe" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysrecipe.ChemEqSysRecipe" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSpeciation", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "5", "6.1", "6.2", "6.3", "6.4", "6.5" ], - "to_key": [ "properties.symbol", "properties.chemeqsysrecipe" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqspeciation" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqspeciation.ChemEqSpeciation" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "Citing", - "doc": "Edge: citing (properties for citing edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_field", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Data field path connected to DS e.g. { \"for_field\": \"properties.entropy.values.0\" }\n", - "required": "req_out", - "default": [ - "properties" - ] - } - ] - }, - { - "name": "EdgeCiting", - "doc": "Edge of type \"citing\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1.0", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (the name of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"citing\"\n", - "required": "required", - "default": "citing" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Citing" - }, - "doc": "Properties of citing edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Inherits", - "doc": "Edge inherits (properties for inherits edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_property", - "typeId": "string", - "doc": "Fieldpath or short name for property, e.g. \"for_property\" \"sG0\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"equal\" } | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInherits", - "doc": "Edge of type \"inherits\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"inherits\"\n", - "required": "required", - "default": "inherits" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Inherits" - }, - "doc": "Properties of inherits edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Sstate", - "doc": "Edge sstate: connecting a substance representing a standard state of an element to the corresponding element\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient of element in substance, e.g. 1 for C; 2 for O2\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSstate", - "doc": "Edge of type \"sstate\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sstate\"\n", - "required": "required", - "default": "sstate" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Sstate" - }, - "doc": "Properties of sstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Takes", - "doc": "Edge: takes (properties for \"takes\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient: negative for reactants, positive for products { \"SC\": -0.5 }\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rct", - "typeId": "i32", - "doc": "Reaction component type: enum validated with class ReactionComponentType\n", - "class": "ReactionComponentType", - "required": "req_out" - } - ] - }, - { - "name": "EdgeTakes", - "doc": "Edge of type \"takes\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"takes\"\n", - "required": "required", - "default": "takes" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Takes" - }, - "doc": "Properties of takes edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Defines", - "doc": "Edge defines (properties for defines edges) for product substance defined via reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_prop", - "typeId": "string", - "doc": "This string contains one of the keywords for substance properties, e.g. \"for_prop\" \"whole\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"retrieved\" } | ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (color) of this reaction 0 | 1 | 2 | 3 | 4 | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeDefines", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"defines\"\n", - "required": "required", - "default": "defines" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Defines" - }, - "doc": "Properties of defines edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Master", - "doc": "Edge master (properties for master edges) for master species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ms_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMaster", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"master\"\n", - "required": "required", - "default": "master" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Master" - }, - "doc": "Properties of master edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Product", - "doc": "Edge product (properties for product edges) for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ps_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProduct", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"product\"\n", - "required": "required", - "default": "product" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Product" - }, - "doc": "Properties of product edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Prodreac", - "doc": "Edge: Prodreac (properties for \"prodreac\" edges) defining reactions for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_ps", - "typeId": "string", - "doc": "This string contains sybmol of substance - one of the product species\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProdreac", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"prodreac\"\n", - "required": "required", - "default": "prodreac" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Prodreac" - }, - "doc": "Properties of prodreac edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Combined", - "doc": "Edge: Combined (properties for \"combined\" edges) defining reactions combined in an isocoulombic reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "coeff", - "typeId": "double", - "doc": "coefficient of the combined reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rc_type", - "typeId": "i32", - "doc": "Type of combined reaction, INVESTIGATED or MODEL\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCombined", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2","8.3", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"combined\"\n", - "required": "required", - "default": "combined" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Combined" - }, - "doc": "Properties of combined edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Basis", - "doc": "Edge: Basis (linking to elements or ligands or other basis species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "b_type", - "typeId": "string", - "doc": "Type of basis component\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBasis", - "doc": "Edge of type \"basis\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"basis\"\n", - "required": "required", - "default": "basis" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Basis" - }, - "doc": "Properties of basis edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Pulls", - "doc": "Edge: Pulls (linking to substances or master species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgePulls", - "doc": "Edge of type \"pulls\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"pulls\"\n", - "required": "required", - "default": "pulls" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Pulls" - }, - "doc": "Properties of pulls edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Involves", - "doc": "Edge: Involves (linking to Reactionset instance for LMA_TDS)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInvolves", - "doc": "Edge of type \"involves\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"involves\"\n", - "required": "required", - "default": "involves" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Involves" - }, - "doc": "Properties of involves edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Interacts", - "doc": "Edge: interacts (properties for \"interacts\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInteracts", - "doc": "Edge of type \"interacts\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"interacts\"\n", - "required": "required", - "default": "interacts" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Interacts" - }, - "doc": "Properties of interacts edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Specific", - "doc": "Edge: specific (properties for \"specific\" edges connecting interactions with mixingmodel\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSpecific", - "doc": "Edge of type \"specific\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"specific\"\n", - "required": "required", - "default": "specific" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Specific" - }, - "doc": "Properties of specific edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Mechanism", - "doc": "Edge: kinetics (properties for \"mechanism\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated mechanism)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Generic order of kinetics for this mechanism in the phase\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMechanism", - "doc": "Edge of type \"mechanism\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2","8.3", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"mechahism\"\n", - "required": "required", - "default": "mechanism" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Mechanism" - }, - "doc": "Properties of kinetics edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Mixing", - "doc": "Edge: kinetic link to species used in activity terms (properties for \"kinspecies\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Order (power at activity) for this mechanism relative to the species (substance or moiety)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMixing", - "doc": "Edge of type \"kinspecies\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"mixing\"\n", - "required": "required", - "default": "mixing" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Mixing" - }, - "doc": "Properties of kinspecies edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Kinetics", - "doc": "Edge: kinetics (properties for \"mechanism\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated mechanism)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Generic order of kinetics for this mechanism in the phase\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeKinetics", - "doc": "Edge of type \"mechanism\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"mechahism\"\n", - "required": "required", - "default": "kinetics" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Kinetics" - }, - "doc": "Properties of kinetics edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Component", - "doc": "Edge component (properties for phase end member) for components in phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "pc_type", - "class": "SubstanceClass", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of phase component - validated by enum class SubstanceClass in prop\n", - "required": "req_out", - "default": { - "0": "SC_COMPONENT" - } - }, - { - "key": 2, - "name": "pc_conscale", - "class": "ConcentrationScale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Concentration scale used in this phase model of mixing\n", - "required": "req_out", - "default": { - "0": "C_UNITY" - } - }, - { - "key": 3, - "name": "pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this component in the phase e.g. Kielland ion radius\n", - "required": "req_out" - }, - { - "key": 4, - "name": "pc_uptake", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional parameters for the uptake kinetics model (UUCM)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeComponent", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5", "8.1" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"component\"\n", - "required": "required", - "default": "component" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of component edge\n", - "required": "req_out" - } - ] - }, - { - "name": "SiteMoiety", - "doc": "Edge sitemoiety (properties for moiety) for phase with sublattice model of mixing\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "sm_type", - "class": "SpeciesTypeRS", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of edge - validated by enum class SpeciesTypeRS\n", - "required": "req_out", - "default": { - "5": "SC_SITEMOIETY" - } - }, - { - "key": 2, - "name": "mo_pc_conscale", - "class": "ConcentrationScale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Concentration scale used in this phase model of mixing for this moiety\n", - "required": "req_out", - "default": { - "8": "C_SITEFRACTION" - } - }, - { - "key": 3, - "name": "site_index", - "typeId": "i16", - "doc": "Index of site (sublattice) to which this moiety is assigned\n", - "required": "req_out", - "default": 0 - }, - { - "key": 4, - "name": "mo_pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this site moiety\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSiteMoiety", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.3","8.4", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sitemoiety\"\n", - "required": "required", - "default": "sitemoiety" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of sitemoiety edge\n", - "required": "req_out" - } - ] - }, - { - "name": "AddsTo", - "doc": "Edge: AddsTo (linking to substance, constituent or ingredient formula)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "amount", - "typeId": "double", - "doc": "amount added\n", - "required": "req_out" - }, - { - "key": 2, - "name": "unit_a", - "typeId": "string", - "doc": "units of measurement for this quantity\n", - "required": "req_out" - }, - { - "key": 3, - "name": "mass", - "typeId": "double", - "doc": "mass added\n", - "required": "req_out" - }, - { - "key": 4, - "name": "unit_m", - "typeId": "string", - "doc": "units of measurement for mass\n", - "required": "req_out" - }, - { - "key": 5, - "name": "extent", - "typeId": "double", - "doc": "reaction extent for linked object\n", - "required": "req_out" - }, - { - "key": 6, - "name": "mode", - "typeId": "bool", - "doc": "mode of addition: false: replacing \"composition\" field in the To vertex; true: adding to it\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeAddsTo", - "doc": "Edge of type \"addsto\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"adds\"\n", - "required": "required", - "default": "addsto" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "AddsTo" - }, - "doc": "Properties of adds edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Collect", - "doc": "Edge: Colllect (linking to phases)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "rank", - "typeId": "i32", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCollect", - "doc": "Edge of type \"collects\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"collects\"\n", - "required": "required", - "default": "collect_" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Collect" - }, - "doc": "Properties of collects edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Uses", - "doc": "Edge: Uses (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeUses", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"uses\"\n", - "required": "required", - "default": "uses" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Uses" - }, - "doc": "Properties of uses edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Belongs", - "doc": "Edge: Belongs (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBelongs", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"belongs\"\n", - "required": "required", - "default": "belongs" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Belongs" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Yields", - "doc": "Edge: Yields (linking from recipe to speciation)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Iniguess", - "typeId": "string", - "required": "req_out" - }, - { - "key": 2, - "name": "Time", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeYields", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"yields\"\n", - "required": "required", - "default": "yields" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Yields" - }, - "doc": "Properties of yields edge\n", - "required": "req_out" - } - ] - }, - { - "name": "EqState", - "doc": "Edge: EqState (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "T", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "P", - "typeId": "double", - "required": "req_out" - }, - { - "key": 3, - "name": "V", - "typeId": "double", - "required": "req_out" - }, - { - "key": 4, - "name": "H", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "U", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "S", - "typeId": "double", - "required": "req_out" - } - ] - }, - { - "name": "EdgeEqState", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "8.2","8.3", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"EqState\"\n", - "required": "required", - "default": "eqstate" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EqState" - }, - "doc": "Properties of eqstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "MadeOf", - "doc": "Edge: MadeOf (linking recipe to recipe, constituent to constituent, etc.)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "composition", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "unit", - "typeId": "string", - "doc": "units of measurement for this quantity\n", - "required": "req_out" - }, - { - "key": 3, - "name": "mode", - "typeId": "bool", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMadeOf", - "doc": "Edge of type \"MadeOf\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "7", "8.1", "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Full database ID (0 if not known); =_label+_key in ArangoDB; =_key in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of database record (_key inside ArangoDB collection)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Revision #: native in ArangoDB, needs to be maintained in MongoDB or EJDB\n", - "required": "required" - }, - { - "key": 4, - "name": "_from", - "typeId": "string", - "doc": "full id of outgoing vertex of any type (formerly outV)\n", - "required": "required" - }, - { - "key": 5, - "name": "_to", - "typeId": "string", - "doc": "full id of incoming datasource vertex (formerly inV)\n", - "required": "required" - }, - { - "key": 6, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\" (type of ArangoDB collection is \"edges\")\n", - "required": "required", - "default": "edge" - }, - { - "key": 7, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"madeof\"\n", - "required": "required", - "default": "madeof" - }, - { - "key": 8, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "MadeOf" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Vertex", - "doc": "Generalized vertex\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "v_datasource", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexDataSource" - }, - "required": "optional" - }, - { - "key": 2, - "name": "v_element", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexElement" - }, - "required": "optional" - }, - { - "key": 3, - "name": "v_substance", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexSubstance" - }, - "required": "optional" - }, - { - "key": 4, - "name": "v_reaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReaction" - }, - "required": "optional" - }, - { - "key": 5, - "name": "v_reactionset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReactionSet" - }, - "required": "optional" - }, - { - "key": 6, - "name": "v_thermodataset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexThermoDataSet" - }, - "required": "optional" - }, - { - "key": 7, - "name": "v_interaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexInteraction" - }, - "required": "optional" - }, - { - "key": 8, - "name": "v_mixingmodel", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexMixingModel" - }, - "required": "optional" - }, - { - "key": 9, - "name": "v_kineticrate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexKineticRate" - }, - "required": "optional" - }, - { - "key": 10, - "name": "v_kineticmodel", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexKineticModel" - }, - "required": "optional" - }, - { - "key": 11, - "name": "v_phase", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexPhase" - }, - "required": "optional" - }, - { - "key": 12, - "name": "v_chemeqsysdef", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysDef" - }, - "required": "optional" - }, - { - "key": 13, - "name": "v_compound", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexCompound" - }, - "required": "optional" - }, - { - "key": 14, - "name": "v_constituent", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexConstituent" - }, - "required": "optional" - }, - { - "key": 15, - "name": "v_ingredient", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexIngredient" - }, - "required": "optional" - }, - { - "key": 16, - "name": "v_chemeqsysrecipe", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysRecipe" - }, - "required": "optional" - }, - { - "key": 17, - "name": "v_chemeqspeciation", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSpeciation" - }, - "required": "optional" - } - ] - }, - { - "name": "Edge", - "doc": "Generalized edge\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "e_citing", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCiting" - }, - "required": "optional" - }, - { - "key": 2, - "name": "e_inherits", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInherits" - }, - "required": "optional" - }, - { - "key": 3, - "name": "e_sstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSstate" - }, - "required": "optional" - }, - { - "key": 4, - "name": "e_takes", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeTakes" - }, - "required": "optional" - }, - { - "key": 5, - "name": "e_defines", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeDefines" - }, - "required": "optional" - }, - { - "key": 6, - "name": "e_master", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMaster" - }, - "required": "optional" - }, - { - "key": 7, - "name": "e_product", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProduct" - }, - "required": "optional" - }, - { - "key": 8, - "name": "e_prodreac", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProdreac" - }, - "required": "optional" - }, - { - "key": 9, - "name": "e_combined", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCombined" - }, - "required": "optional" - }, - { - "key": 10, - "name": "e_basis", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBasis" - }, - "required": "optional" - }, - { - "key": 11, - "name": "e_pulls", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgePulls" - }, - "required": "optional" - }, - { - "key": 12, - "name": "e_involves", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInvolves" - }, - "required": "optional" - }, - { - "key": 13, - "name": "e_interacts", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInteracts" - }, - "required": "optional" - }, - { - "key": 14, - "name": "e_specific", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSpecific" - }, - "required": "optional" - }, - { - "key": 15, - "name": "e_mechanism", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMechanism" - }, - "required": "optional" - }, - { - "key": 16, - "name": "e_mixing", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMixing" - }, - "required": "optional" - }, - { - "key": 17, - "name": "e_kinetics", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeKinetics" - }, - "required": "optional" - }, - { - "key": 18, - "name": "e_component", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeComponent" - }, - "required": "optional" - }, - { - "key": 19, - "name": "e_sitemoiety", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSiteMoiety" - }, - "required": "optional" - }, - { - "key": 20, - "name": "e_addsto", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeAddsTo" - }, - "required": "optional" - }, - { - "key": 21, - "name": "e_collect", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCollect" - }, - "required": "optional" - }, - { - "key": 22, - "name": "e_uses", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeUses" - }, - "required": "optional" - }, - { - "key": 23, - "name": "e_belongs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBelongs" - }, - "required": "optional" - }, - { - "key": 24, - "name": "e_yields", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeYields" - }, - "required": "optional" - }, - { - "key": 25, - "name": "e_eqstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeEqState" - }, - "required": "optional" - }, - { - "key": 26, - "name": "e_madeof", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMadeOf" - }, - "required": "optional" - } - ] - }, - { - "name": "GraphData", - "doc": "Generalized graph data (file)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "doc": "Mode of rendering NORMAL [ | EXTENDED | COMPACT ]\n", - "required": "req_out", - "default": "NORMAL" - }, - { - "key": 2, - "name": "vertices", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Vertex" - } - }, - "doc": "List of vertices (documents), can be empty (followed by only graph edges)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "edges", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Edge" - } - }, - "doc": "list of edges (graph links), can be empty for a non-graph data (with only documents)\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/chemeqspeciation.schema.json b/Resources/data/schemas/chemeqspeciation.schema.json deleted file mode 100644 index 15f9619a..00000000 --- a/Resources/data/schemas/chemeqspeciation.schema.json +++ /dev/null @@ -1,242 +0,0 @@ -{ - "name": "chemeqspeciation", - "doc": "Apache Thrift IDL definition for the chemical system (partial) equilibrium speciation\n", - "namespaces": { - "*": "chemeqspeciation" - }, - "includes": [ -"prop", -"chemeqsysdef", -"chemeqsysrecipe" - ], - "enums": [ - { - "name": "ChemEqSpeciationType", - "members": [ - { - "name": "EQS_COMPLETE", - "value": 0, - "doc": "Complete equilibrium state - no kinetic controls\n" - }, - { - "name": "EQS_PARTIAL", - "value": 1, - "doc": "Partial equilibrium state - some species and phases under kinetic control\n" - }, - { - "name": "EQS_LOCAL", - "value": 2, - "doc": "Local partial equilibrium state from reactive transport simulation\n" - }, - { - "name": "EQS_OTHER", - "value": 101, - "doc": "Other types of equilibrium state\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ChemEqSpeciation", - "doc": "and to its parent ChemEqSysDef record via the edge \"Belongs\"\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this speciation e.g. \"eqs_in_pw+bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Name comment of the recipe (e.g. \"equilibrium speciation for bentonite+porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "csdtype", - "class": "csdType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of this chemical equilibrium calculation\n", - "required": "req_out", - "default": { - "0": "CSD_GEM" - } - }, - { - "key": 4, - "name": "cestype", - "class": "ChemEqSpeciationType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of this chemical equilibrium speciation\n", - "required": "req_out", - "default": { - "0": "EQS_COMPLETE" - } - }, - { - "key": 5, - "name": "chemeqsysdef", - "typeId": "string", - "doc": "Symbol of chemeqsysdef to which this speciation belongs - via \"belongs\" link\n", - "required": "req_out" - }, - { - "key": 6, - "name": "chemeqsysrecipe", - "typeId": "string", - "doc": "Symbol of chemeqsysrecipe that yileds this speciation via \"yields\" link\n", - "required": "req_out" - }, - { - "key": 7, - "name": "initialGuess", - "class": "InitialGuessType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of the initial guess used\n", - "required": "req_out" - }, - { - "key": 8, - "name": "Temperature", - "typeId": "double", - "doc": "Temperature, degK\n", - "required": "req_out" - }, - { - "key": 9, - "name": "Pressure", - "typeId": "double", - "doc": "Pressure, Pa\n", - "required": "req_out" - }, - { - "key": 10, - "name": "Volume", - "typeId": "double", - "doc": "Volume (constraining the system), m^3\n", - "required": "req_out" - }, - { - "key": 11, - "name": "system", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TDSProperties" - }, - "doc": "Properties of the whole system\n", - "required": "req_out" - }, - { - "key": 12, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.TDSProperties" - } - }, - "doc": "Properties of phases-solutions\n", - "required": "req_out" - }, - { - "key": 21, - "name": "masters", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of symbols of master species (from chemsysdef)\n", - "required": "req_out" - }, - { - "key": 22, - "name": "nmsp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Bulk composition in moles of master species\n", - "required": "req_out" - }, - { - "key": 25, - "name": "dataSources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 26, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ChemEqSpeciations", - "doc": "Definition of an array of calculated speciations\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "speciations", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ChemEqSpeciation" - } - }, - "doc": "List of CemGEMS chemical system speciations\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/chemeqsysdef.schema.json b/Resources/data/schemas/chemeqsysdef.schema.json deleted file mode 100644 index e6769303..00000000 --- a/Resources/data/schemas/chemeqsysdef.schema.json +++ /dev/null @@ -1,376 +0,0 @@ -{ - "name": "chemeqsysdef", - "doc": "Apache Thrift IDL definition for the chemsystem service interface\n", - "namespaces": { - "*": "chemeqsysdef" - }, - "includes": [ -"prop", -"element", -"substance", -"reactionset", -"thermodataset", -"phase" - ], - "enums": [ - { - "name": "csdType", - "doc": "classes (types) of chemsysdefs\n", - "members": [ - { - "name": "CSD_GEM", - "value": 0, - "doc": "GEM-type chemical system\n" - }, - { - "name": "CSD_LMA", - "value": 1, - "doc": "LMA-type chemical system definition\n" - }, - { - "name": "CSD_UNI", - "value": 2, - "doc": "Universal system definition (for exporting both )\n" - }, - { - "name": "CSD_REF", - "value": 3, - "doc": "Reference system definition\n" - }, - { - "name": "CSD_OTHER", - "value": 101, - "doc": "other type\n" - } - ] - } - ], - "typedefs": [ - { - "name": "dcrow", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "row of stoichiometry matrix for DC (substance)\n" - } - ], - "structs": [ - { - "name": "ChemEqSysDef", - "doc": "description of chemical system definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this chemsysdef set\n", - "required": "required" - }, - { - "key": 2, - "name": "csdtyp", - "class": "csdType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "type of chemsysdef - validate with class csdType\n", - "required": "required", - "default": { - "0": "CSD_GEM" - } - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also csdinvolves link)\n", - "required": "required" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "Full name comment of the chemsysdef (not compulsory)\n", - "required": "req_out" - }, - { - "key": 6, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of element symbols and infos, a subset of the thermodataset list\n", - "required": "req_out" - }, - { - "key": 8, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "phase.PhaseInfo" - } - }, - "doc": "can be constructed automatically using \"Collect\" edges to phases\n", - "required": "req_out" - }, - { - "key": 10, - "name": "nspiph", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "numbers of species (DCs) in phases\n", - "required": "req_out" - }, - { - "key": 11, - "name": "nphsol", - "typeId": "i32", - "doc": "number of phases - solutions\n", - "required": "req_out" - }, - { - "key": 12, - "name": "substances", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "doc": "list of chemical species symbols (arranged by phases) - a subset of that in thermodataset\n", - "required": "req_out" - }, - { - "key": 14, - "name": "speciesMap", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of species symbols and types (class SpeciesTypeRS) - a re-sorted subset, for LMA-type\n", - "required": "req_out" - }, - { - "key": 17, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "lower and upper T, P limits fof applicability\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 18, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 19, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ChemEqSysDefs", - "doc": "Definition of an array of recipes and data for chemical system definitions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "systems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ChemEqSysDef" - } - }, - "doc": "List of chemical system definitions\n", - "required": "req_out" - } - ] - }, - { - "name": "chemsysdefdata", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelements", - "typeId": "i32", - "required": "req_out" - }, - { - "key": 2, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "required": "req_out" - }, - { - "key": 3, - "name": "bic", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 5, - "name": "Nspecies", - "typeId": "i32", - "required": "req_out" - }, - { - "key": 6, - "name": "species", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "required": "req_out" - }, - { - "key": 7, - "name": "ndc", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 8, - "name": "A", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "list", - "elemType": { - "typeId": "list", - "elemTypeId": "double" - } - }, - "required": "req_out" - }, - { - "key": 13, - "name": "Nphases", - "typeId": "i32", - "required": "req_out" - }, - { - "key": 14, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "phase.PhaseInfo" - } - }, - "required": "req_out" - }, - { - "key": 15, - "name": "nph", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 16, - "name": "ndcinph", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "required": "req_out" - }, - { - "key": 19, - "name": "processedCSD", - "typeId": "bool", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/chemeqsysrecipe.schema.json b/Resources/data/schemas/chemeqsysrecipe.schema.json deleted file mode 100644 index cd4e0505..00000000 --- a/Resources/data/schemas/chemeqsysrecipe.schema.json +++ /dev/null @@ -1,427 +0,0 @@ -{ - "name": "chemeqsysrecipe", - "doc": "Apache Thrift IDL definition for the chemical system recipe\n", - "namespaces": { - "*": "chemeqsysrecipe" - }, - "includes": [ -"prop", -"element", -"phase", -"chemeqsysdef", -"ingredient", -"compound" - ], - "enums": [ - { - "name": "SysRecipeType", - "members": [ - { - "name": "RCP_FORWARD", - "value": 0, - "doc": "Forward equilibrium modeling recipe - speciation from bulk composition, T and P\n" - }, - { - "name": "RCP_INVERSE", - "value": 1, - "doc": "Inverce modeling recipe - some activities, concentrations, ... known; bc, T, P to be determined\n" - }, - { - "name": "RCP_OTHER", - "value": 101, - "doc": "Other types of recipe\n" - } - ] - }, - { - "name": "InitialGuessType", - "members": [ - { - "name": "START_COLD", - "value": 0, - "doc": "Cold start\n" - }, - { - "name": "START_WARM", - "value": 1, - "doc": "Warm start\n" - }, - { - "name": "START_OTHER", - "value": 101, - "doc": "other\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ChemEqSysRecipe", - "doc": "should be connected to its parent ChemEqSysDef record via the edge \"Belongs\"\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this recipe e.g. \"pw+bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Name comment of the recipe (e.g. \"bentonite+porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Optional shortcut formula of 1 mole of this constituent e.g. Fe | Fe2O3 | Fe+2\n", - "required": "req_out" - }, - { - "key": 4, - "name": "recipeType", - "class": "SysRecipeType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of this recipe - validate with class SysRecipeType\n", - "required": "req_out", - "default": { - "0": "RCP_FORWARD" - } - }, - { - "key": 5, - "name": "chemeqSysdef", - "typeId": "string", - "doc": "should be connected to this parent ChemEqSysDef record via the edge \"Belongs\"\n", - "required": "req_out", - "default": "CSD#1" - }, - { - "key": 6, - "name": "initialGuessType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of initial guess for GEMS3K to use, validate with class InitialGuessType\n", - "required": "req_out", - "default": { - "0": "START_COLD" - } - }, - { - "key": 7, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 11, - "name": "quantity", - "typeId": "double", - "doc": "Amount\/mass of the recipe material (to normalize the contributions from ingredients and formulae\n", - "required": "req_out", - "default": 1 - }, - { - "key": 12, - "name": "unit_q", - "typeId": "string", - "doc": "Units\n", - "required": "req_out", - "default": "kg" - }, - { - "key": 13, - "name": "density", - "typeId": "double", - "doc": "Initial volume or density of the recipe\n", - "required": "req_out", - "default": 0 - }, - { - "key": 14, - "name": "unit_d", - "typeId": "string", - "doc": "Units\n", - "required": "req_out", - "default": "kg\/m^3" - }, - { - "key": 15, - "name": "ss_area", - "typeId": "double", - "doc": "Specific surface area\n", - "required": "req_out", - "default": 0 - }, - { - "key": 16, - "name": "unit_a", - "typeId": "string", - "doc": "Units for area\n", - "required": "req_out", - "default": "m^2\/kg" - }, - { - "key": 17, - "name": "enthalpy", - "typeId": "double", - "doc": "Enthalpy content\n", - "required": "req_out" - }, - { - "key": 18, - "name": "unit_h", - "typeId": "string", - "doc": "Units of measurement for enthalpy\n", - "required": "req_out", - "default": "kJ\/kg" - }, - { - "key": 19, - "name": "heat_capacity", - "typeId": "double", - "doc": "Heat capacity of this consituent in J\/K\/kg\n", - "required": "req_out" - }, - { - "key": 20, - "name": "unit_cp", - "typeId": "string", - "required": "req_out", - "default": "J\/K\/kg" - }, - { - "key": 21, - "name": "pressure", - "typeId": "double", - "doc": "Total pressure P\n", - "required": "req_out", - "default": 0.1 - }, - { - "key": 22, - "name": "unit_p", - "typeId": "string", - "doc": "Units of pressure\n", - "required": "req_out", - "default": "MPa" - }, - { - "key": 23, - "name": "temperature", - "typeId": "double", - "doc": "Total temperature P\n", - "required": "req_out", - "default": 25 - }, - { - "key": 24, - "name": "unit_t", - "typeId": "string", - "doc": "Units of temperature\n", - "required": "req_out", - "default": "degC" - }, - { - "key": 27, - "name": "ingredients", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ingredient.Ingredient" - } - }, - "doc": "can be constructed automatically using \"AddTo\" edges from ingredients\n", - "required": "req_out" - }, - { - "key": 29, - "name": "scalvals", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.ScalingValues" - }, - "doc": "Scaling values at the whole recipe level\n", - "required": "req_out" - }, - { - "key": 31, - "name": "bcObjectComputed", - "typeId": "bool", - "doc": "Indicator of calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 32, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.bcObjectItem" - } - }, - "doc": "List of elements and their amounts for this recipe [ {\"Al\": 0.35}, {\"Ca\": 0.9} ...\n", - "required": "req_out", - "default": [ - { - "el": "O", - "am": 0, - "ma": 0 - } - ] - }, - { - "key": 33, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of this rbcObject \"Mass\" in kg\/mol (calculated using the elements list)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 35, - "name": "eqStateComputed", - "typeId": "bool", - "doc": "Indicator of equilibrium calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 41, - "name": "initialSpeciation", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "for example \"Al+3\":1e-6, \"Al(OH)+2\": 4e-9, \"Al(OH)2+\": 3e-8, ...\n", - "required": "req_out" - }, - { - "key": 43, - "name": "sKinUpper", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for species (name,value) - upper (from above)\n", - "required": "req_out" - }, - { - "key": 44, - "name": "sKinLower", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for species - lower (from above)\n", - "required": "req_out" - }, - { - "key": 45, - "name": "pKinUpper", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for phases - upper (from above)\n", - "required": "req_out" - }, - { - "key": 46, - "name": "pKinLower", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Additional kinetic restrictions for phases - lower (from above)\n", - "required": "req_out" - }, - { - "key": 49, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp of the last modification\n", - "required": "req_out" - }, - { - "key": 50, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "ChemEqSysRecipes", - "doc": "Definition of an array of chemical system recipes\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "recipes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ChemEqSysRecipe" - } - }, - "doc": "List of CemGEMS chemical system recipes\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/composition.schema.json b/Resources/data/schemas/composition.schema.json deleted file mode 100644 index 7296de47..00000000 --- a/Resources/data/schemas/composition.schema.json +++ /dev/null @@ -1,339 +0,0 @@ -{ - "name": "composition", - "doc": "Apache Thrift IDL definition for the composition service interface\n", - "namespaces": { - "*": "composition" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - ], - "typedefs": [ - { - "name": "Compositions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Composition" - } - }, - "doc": "Definition of compositions (composition array) type\n" - } - ], - "structs": [ - { - "name": "Composition", - "doc": "Description of composition (chemical species, chemical component)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this composition e.g. \"pw-bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "name", - "typeId": "string", - "doc": "Name of the composition (e.g. \"bentonite porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of elements and their masses as basis of this composition\n", - "required": "req_out" - }, - { - "key": 5, - "name": "pco", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "double" - }, - "doc": "Composition in moles of elements (after calculation or from cformula if entered) as [ {\"Al\": 0.35}, {\"Ca\": 0.9} ... ]\n", - "required": "req_out" - }, - { - "key": 6, - "name": "cmMass", - "typeId": "double", - "doc": "Mass per 1 mole of this pco \"mM\" in kg\/mol (calculated using the elements list)\n", - "required": "req_out" - }, - { - "key": 7, - "name": "cformula", - "typeId": "string", - "doc": "Optionally: contents of pco generated as a single formula string\n", - "required": "req_out" - }, - { - "key": 11, - "name": "Moles", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "doc": "Input scaling values for various concentration scales, unit of measurement\n", - "required": "optional", - "default": { - "0": 0 - } - }, - { - "key": 12, - "name": "Ptotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "100000": 2 - } - }, - { - "key": 13, - "name": "Mwater", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "1": 5 - } - }, - { - "key": 14, - "name": "Vaqtotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "0.001": 9 - } - }, - { - "key": 15, - "name": "Mass", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "1": 5 - } - }, - { - "key": 16, - "name": "SurfMoles", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "0.001": 0 - } - }, - { - "key": 17, - "name": "SurfMolal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "0.001": 3 - } - }, - { - "key": 18, - "name": "SurfArea", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "i32" - }, - "required": "optional", - "default": { - "1": 8 - } - }, - { - "key": 21, - "name": "qformulae", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.CompositionFormulaAmountArray" - }, - "doc": "Optionally: Input quantities of user-defined formulae to add, can also be formulae of substances\n", - "required": "optional" - }, - { - "key": 22, - "name": "qelements", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optionally: Input amounts of elements to add, values in the same order as in the elements list\n", - "required": "optional", - "default": { - "name": "qe" - } - }, - { - "key": 24, - "name": "comment", - "typeId": "string", - "doc": "Comment e.g. who entered\/modified, ...\n", - "required": "optional", - "default": "comment (element)" - }, - { - "key": 25, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 26, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "composdata", - "doc": "Work structure keeping the data to check\/calculate composition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelems", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 2, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 4, - "name": "Ncel", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 5, - "name": "elams", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 7, - "name": "Nfus", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 8, - "name": "fuams", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 10, - "name": "compos", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 11, - "name": "computed", - "typeId": "bool", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/compound.schema.json b/Resources/data/schemas/compound.schema.json deleted file mode 100644 index 9f85ea63..00000000 --- a/Resources/data/schemas/compound.schema.json +++ /dev/null @@ -1,178 +0,0 @@ -{ - "name": "compound", - "doc": "Apache Thrift IDL definition of a formula compound for the recipe service interface\n", - "namespaces": { - "*": "compound" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "bcObjectItem", - "doc": "Element of bcObject (bulk composition object)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "el", - "typeId": "string", - "doc": "Symbol of (chemical) element\n", - "required": "req_out" - }, - { - "key": 2, - "name": "am", - "typeId": "double", - "doc": "Amount (moles)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "ma", - "typeId": "double", - "doc": "Mass (kg)\n", - "required": "req_out" - } - ] - }, - { - "name": "Compound", - "doc": "Description of a composition constituent\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this compound e.g. \"SiO2\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Full name of the compound (e.g. \"silicon dioxide compound\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Formula of 1 mole of this compound e.g. Fe | Fe2O3 | Fe+2\n", - "required": "required" - }, - { - "key": 5, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 7, - "name": "bcObjectComputed", - "typeId": "bool", - "doc": "Indicator of formula parsing and calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "bcObjectItem" - } - }, - "doc": "List of elements and their amounts as a basis of 1 mole of this compound composition\n", - "required": "req_out", - "default": [ - { - "el": "H", - "am": 1, - "ma": 1 - } - ] - }, - { - "key": 9, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of 1 mole this bcObject \"Mass\" in kg\/mol (calculated from the formula)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 10, - "name": "substance", - "typeId": "string", - "doc": "Optional _id of substance where the formula was taken\n", - "required": "optional" - }, - { - "key": 11, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - }, - { - "key": 12, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Compounds", - "doc": "Definition of an array of compounds\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "compounds", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Compound" - } - }, - "doc": "List of chemical composition constituents\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/constituent.schema.json b/Resources/data/schemas/constituent.schema.json deleted file mode 100644 index 0b0aa8fa..00000000 --- a/Resources/data/schemas/constituent.schema.json +++ /dev/null @@ -1,219 +0,0 @@ -{ - "name": "constituent", - "doc": "Apache Thrift IDL definition of a constituent for the recipe service interface\n", - "namespaces": { - "*": "constituent" - }, - "includes": [ -"prop", -"element", -"substance", -"compound" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Constituent", - "doc": "Description of a composition constituent\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this constituent e.g. \"pw-bentonite\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Full name of the constituent (e.g. \"bentonite porewater\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Optional shortcut formula of 1 mole of this constituent e.g. Fe | Fe2O3 | Fe+2\n", - "required": "req_out" - }, - { - "key": 5, - "name": "density", - "typeId": "double", - "doc": "Volume or density\n", - "required": "req_out", - "default": 0 - }, - { - "key": 6, - "name": "unit_d", - "typeId": "string", - "doc": "Units of density\n", - "required": "req_out", - "default": "kg\/m^3" - }, - { - "key": 7, - "name": "ss_area", - "typeId": "double", - "doc": "Specific surface area\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "unit_a", - "typeId": "string", - "doc": "Units for area\n", - "required": "req_out", - "default": "m^2\/kg" - }, - { - "key": 9, - "name": "enthalpy", - "typeId": "double", - "doc": "Enthalpy content\n", - "required": "req_out" - }, - { - "key": 10, - "name": "unit_h", - "typeId": "string", - "doc": "Units of measurement for enthalpy\n", - "required": "req_out", - "default": "kJ\/kg" - }, - { - "key": 11, - "name": "heat_capacity", - "typeId": "double", - "doc": "Heat capacity of this consituent in J\/K\/kg\n", - "required": "req_out" - }, - { - "key": 12, - "name": "unit_cp", - "typeId": "string", - "required": "req_out", - "default": "J\/K\/kg" - }, - { - "key": 13, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 15, - "name": "compounds", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.Compound" - } - }, - "doc": "can be extended using \"AddTo\" edges from compounds or substances\n", - "required": "req_out" - }, - { - "key": 17, - "name": "bcComputed", - "typeId": "bool", - "doc": "Indicator of calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 18, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.bcObjectItem" - } - }, - "doc": "List of elements and their masses as a basis of this constituent composition\n", - "required": "req_out", - "default": [ - { - "el": "O", - "am": 0, - "ma": 0 - } - ] - }, - { - "key": 19, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of this cbcObject \"Mass\" in kg\/mol (calculated using the elements list)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 21, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - }, - { - "key": 22, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Constituents", - "doc": "Definition of an array of constituents\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "constituents", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Constituent" - } - }, - "doc": "List of chemical composition constituents\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/datasource.schema.json b/Resources/data/schemas/datasource.schema.json deleted file mode 100644 index ade3e42a..00000000 --- a/Resources/data/schemas/datasource.schema.json +++ /dev/null @@ -1,395 +0,0 @@ -{ - "name": "datasource", - "doc": "Apache Thrift IDL definition for the datasource service interface\n", - "namespaces": { - "*": "datasource" - }, - "includes": [ - ], - "enums": [ - { - "name": "BibType", - "doc": "Type of publication\/datasource according to bibtex documentation\n", - "members": [ - { - "name": "ARTICLE", - "value": 0, - "doc": "An article from a journal or magazine\n" - }, - { - "name": "BOOK", - "value": 1, - "doc": "A book with an explicit publisher\n" - }, - { - "name": "BOOKLET", - "value": 2, - "doc": "A work that is printed and bound, but without a named publisher or sponsoring institution\n" - }, - { - "name": "CONFERENCE", - "value": 3, - "doc": "The same as INPROCEEDINGS, included for Scribe compatibility\n" - }, - { - "name": "INBOOK", - "value": 4, - "doc": "A part of a book, which may be a chapter (or section or whatever) and\/or a range of pages\n" - }, - { - "name": "INCOLLECTION", - "value": 5, - "doc": "A part of a book having its own title\n" - }, - { - "name": "INPROCEEDINGS", - "value": 6, - "doc": "An article in a conference proceedings\n" - }, - { - "name": "MANUAL", - "value": 7, - "doc": "Technical documentation\n" - }, - { - "name": "MASTERTHESIS", - "value": 8, - "doc": "A Master thesis. Required fields: author, booktitle, school, year\n" - }, - { - "name": "MISC", - "value": 9, - "doc": "Use this type when nothing else fits. Required fields: none\n" - }, - { - "name": "PHDTHESIS", - "value": 10, - "doc": "A PhD thesis. Required fields: author, booktitle, school, year\n" - }, - { - "name": "PROCEEDINGS", - "value": 11, - "doc": "The proceedings of a conference. Required fields: title, year\n" - }, - { - "name": "TECHREPORT", - "value": 12, - "doc": "A report published by a school or other institution, usually numbered within a series\n" - }, - { - "name": "UNPUBLISHED", - "value": 13, - "doc": "A document having an author and booktitle, but not formally published\n" - }, - { - "name": "RESEARCHNOTE", - "value": 14, - "doc": "Preliminary research note. Required fields: none\n" - }, - { - "name": "PREPRINT", - "value": 15, - "doc": "Preliminary publication. Required fields: none\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "DataSource", - "doc": "Description of data source following the OKFN bibjson schema, with bibtex schema extensions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "shortname", - "typeId": "string", - "doc": "Short name that is unique within all datasource records, e.g. 2012a_ALA_BOR\n", - "required": "required" - }, - { - "key": 2, - "name": "year", - "typeId": "string", - "doc": "Year of publication\n", - "required": "required" - }, - { - "key": 3, - "name": "author", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of author name strings\n", - "required": "req_out", - "default": [ - "Author1, B.C." - ] - }, - { - "key": 5, - "name": "bibliographic_type", - "class": "BibType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Bibliographic type, as found in bibtex: validate with class BibType\n", - "required": "req_out", - "default": { - "0": "ARTICLE" - } - }, - { - "key": 6, - "name": "title", - "typeId": "string", - "doc": "Title (of a journal paper)\n", - "required": "req_out", - "default": "title" - }, - { - "key": 7, - "name": "journal", - "typeId": "string", - "doc": "Journal title\n", - "required": "req_out", - "default": "journal" - }, - { - "key": 8, - "name": "volume", - "typeId": "string", - "doc": "Journal or book volume\n", - "required": "req_out", - "default": "volume" - }, - { - "key": 9, - "name": "number", - "typeId": "string", - "doc": "Number of a journal issue\n", - "required": "req_out" - }, - { - "key": 10, - "name": "month", - "typeId": "string", - "doc": "Month of a journal issue\n", - "required": "req_out" - }, - { - "key": 11, - "name": "pages", - "typeId": "string", - "doc": "Pages\n", - "required": "req_out", - "default": "pages" - }, - { - "key": 13, - "name": "booktitle", - "typeId": "string", - "doc": "Book title\n", - "required": "req_out" - }, - { - "key": 14, - "name": "chapter", - "typeId": "string", - "doc": "Chapter number\n", - "required": "optional" - }, - { - "key": 15, - "name": "edition", - "typeId": "string", - "doc": "Book edition\n", - "required": "optional" - }, - { - "key": 16, - "name": "series", - "typeId": "string", - "doc": "Book series\n", - "required": "optional" - }, - { - "key": 17, - "name": "editor", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Book editors\n", - "required": "optional" - }, - { - "key": 18, - "name": "publisher", - "typeId": "string", - "doc": "Book publisher\n", - "required": "optional" - }, - { - "key": 19, - "name": "how_published", - "typeId": "string", - "doc": "Some info on how a strange publication has been published\n", - "required": "optional" - }, - { - "key": 20, - "name": "university", - "typeId": "string", - "doc": "University for thesis\n", - "required": "optional" - }, - { - "key": 21, - "name": "institution", - "typeId": "string", - "doc": "Institution for reports, preprints\n", - "required": "optional" - }, - { - "key": 22, - "name": "organization", - "typeId": "string", - "doc": "Organization\n", - "required": "optional" - }, - { - "key": 23, - "name": "identifiers", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Bibliographic identifiers e.g. :, :, :> ...\n", - "required": "optional" - }, - { - "key": 24, - "name": "links", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Map of link objects relevant to this record\n", - "required": "optional" - }, - { - "key": 25, - "name": "uuid", - "typeId": "string", - "doc": "Universally unique identification key, created with this record\n", - "required": "optional" - }, - { - "key": 26, - "name": "collection", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Collection of books this record belongs to\n", - "required": "optional" - }, - { - "key": 27, - "name": "annotation", - "typeId": "string", - "doc": "Annotation, not in OKFN but in bibtex schema\n", - "required": "optional" - }, - { - "key": 28, - "name": "note", - "typeId": "string", - "doc": "Note, in bibtex schema\n", - "required": "optional" - }, - { - "key": 29, - "name": "address", - "typeId": "string", - "doc": "Address, in bibtex schema\n", - "required": "optional" - }, - { - "key": 30, - "name": "crossref", - "typeId": "string", - "doc": "Crossreference, in bibtex schema\n", - "required": "optional" - }, - { - "key": 31, - "name": "key", - "typeId": "string", - "doc": "Key, in bibtex schema\n", - "required": "optional" - }, - { - "key": 32, - "name": "abstracttext", - "typeId": "string", - "doc": "Abstract in bibtex schema, thrift does not allow the use of abstract\n", - "required": "optional" - }, - { - "key": 33, - "name": "keywords", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of reference keywords\n", - "required": "optional" - } - ] - }, - { - "name": "DataSources", - "doc": "Definition of a list of data sources\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "datasources", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "DataSource" - } - }, - "doc": "List of data sources and bibliographic references\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/docpages.schema.json b/Resources/data/schemas/docpages.schema.json deleted file mode 100644 index 4f7b2bf3..00000000 --- a/Resources/data/schemas/docpages.schema.json +++ /dev/null @@ -1,102 +0,0 @@ -{ - "name": "docpages", - "doc": "Apache Thrift IDL definition for the query service interface\n", - "namespaces": { - "*": "docpages" - }, - "includes": [ - ], - "enums": [ - { - "name": "DocFileTypes", - "doc": "Types of Help files\n", - "members": [ - { - "name": "Markdown", - "value": 0, - "doc": "Markdown text file\n" - }, - { - "name": "Image", - "value": 1, - "doc": "Image binary file\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "DocPages", - "doc": "description of Help record ( Markdown or image file )\n", - "isException": false, - "isUnion": false, - "to_select": [ "4", "5", "6", "1" ], - "to_key": [ "4", "5" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this help record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "name of file (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "ext", - "typeId": "string", - "doc": "extension of file (used as key field)\n", - "required": "required" - }, - { - "key": 6, - "name": "type", - "typeId": "i32", - "doc": "type of content (used as key field)\n", - "class": "DocFileTypes", - "required": "required" - }, - { - "key": 7, - "name": "markdown", - "typeId": "string", - "doc": "markdown content\n", - "required": "req_out" - }, - { - "key": 8, - "name": "image", - "typeId": "string", - "doc": "image content\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/element.schema.json b/Resources/data/schemas/element.schema.json deleted file mode 100644 index 0f1625ff..00000000 --- a/Resources/data/schemas/element.schema.json +++ /dev/null @@ -1,588 +0,0 @@ -{ - "name": "element", - "doc": "Apache Thrift IDL definition for the element service interface\n", - "namespaces": { - "*": "element" - }, - "includes": [ -"prop" - ], - "enums": [ - { - "name": "ElementClass", - "doc": "Classes (types) of elements (independent components)\n", - "members": [ - { - "name": "ELEMENT", - "value": 0, - "doc": "Chemical element\n" - }, - { - "name": "ISOTOPE", - "value": 1, - "doc": "Isotope of chemical element\n" - }, - { - "name": "LIGAND", - "value": 2, - "doc": "Ligand such as Oxa (oxalate)\n" - }, - { - "name": "SURFSITE", - "value": 3, - "doc": "Surface site in adsorption models\n" - }, - { - "name": "CHARGE", - "value": 4, - "doc": "Electrical charge\n" - }, - { - "name": "OTHER_EC", - "value": 5, - "doc": "Other type of independent component\n" - } - ] - }, - { - "name": "DecayType", - "doc": "Types of radioactive decay\n", - "members": [ - { - "name": "STABLE", - "value": 0, - "doc": "Stable isotope (no decay)\n" - }, - { - "name": "ALPHA", - "value": 1, - "doc": "Alpha decay\n" - }, - { - "name": "BETA", - "value": 2, - "doc": "Beta decay\n" - }, - { - "name": "GAMMA", - "value": 3, - "doc": "Gamma decay\n" - }, - { - "name": "POSITRON", - "value": 4, - "doc": "Positron decay\n" - }, - { - "name": "NEUTRON", - "value": 5, - "doc": "Neutron decay\n" - }, - { - "name": "PROTON", - "value": 6, - "doc": "Proton decay\n" - }, - { - "name": "OTHER_DT", - "value": 7, - "doc": "Other type of decay\n" - }, - { - "name": "FISSION", - "value": 8, - "doc": "Fission\n" - }, - { - "name": "TRANSMUTATION", - "value": 9, - "doc": "Transmutation\n" - } - ] - }, - { - "name": "SourceTDB", - "doc": "Codes of source thermodynamic data bases for substances and reactions\n", - "members": [ - { - "name": "CODATA", - "value": 0, - "doc": "CODATA 1989\n" - }, - { - "name": "NIST", - "value": 1, - "doc": "NIST Wagman et al. 1989\n" - }, - { - "name": "SUPCRT", - "value": 2, - "doc": "SUPCRT slop98.dat\n" - }, - { - "name": "HOLLAND_POWELL", - "value": 3, - "doc": "Holland and Powell 2001\n" - }, - { - "name": "BERMAN_BROWN", - "value": 4, - "doc": "Berman and Brown 1998\n" - }, - { - "name": "ROBIE_HEMINGWAY", - "value": 5, - "doc": "Robie and Hemingway 1995\n" - }, - { - "name": "GOTTSCHALK", - "value": 6, - "doc": "Gottschalk 1999\n" - }, - { - "name": "BABUSHKIN", - "value": 7, - "doc": "Babushkin et al. 1986\n" - }, - { - "name": "KUBASCHEWSKI", - "value": 8, - "doc": "Kubaschewski er al. 1993\n" - }, - { - "name": "KONINGS", - "value": 9, - "doc": "Konings et al. 1998\n" - }, - { - "name": "REID_GL", - "value": 10, - "doc": "Reid et al. 1987 (gases and liquids)\n" - }, - { - "name": "NEA", - "value": 11, - "doc": "NEA TDB Project\n" - }, - { - "name": "THEREDA", - "value": 12, - "doc": "THEREDA Project\n" - }, - { - "name": "THERMODDEM", - "value": 13, - "doc": "THERMODDEM Project\n" - }, - { - "name": "SMITH_MARTELL", - "value": 14, - "doc": "Smith and Martell 1978\n" - }, - { - "name": "PSI_NAGRA", - "value": 15, - "doc": "PSI-Nagra TDB 12\/07\n" - }, - { - "name": "MOIETY", - "value": 16, - "doc": "Moiety in multi-site phase models (no TDB source)\n" - }, - { - "name": "HKF_DEW", - "value": 17, - "doc": "Sverjensky et al. 2014\n" - }, - { - "name": "MINES", - "value": 18, - "doc": "Mines16 TDB Gysi, 2016\n" - }, - { - "name": "AQ17", - "value": 19, - "doc": "Aq17 TDB Miron et al., 2017\n" - }, - { - "name": "CEMDATA18", - "value": 20, - "doc": "CEMDATA 18 Lothenbach et al., 2018\n" - }, - { - "name": "SUPCRT07", - "value": 21, - "doc": "SUPCRT 2007 slop07.dat\n" - }, - { - "name": "HERACLES", - "value": 22, - "doc": "Heracles\n" - }, - { - "name": "WORK1", - "value": 1001, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "WORK2", - "value": 1002, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "WORK3", - "value": 1003, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "WORK4", - "value": 1004, - "doc": "SourceTDB code for data under work\/development\n" - }, - { - "name": "OTHER", - "value": 1111, - "doc": "Other data sources\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Radioactivity", - "doc": "Radioactivity properties of an isotope\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "decay_type", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Decay type: enum validated with class DecayType\n", - "class": "DecayType", - "required": "req_out" - }, - { - "key": 2, - "name": "half_life_lambda", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Time of decay of half amount in s; 0 if unknown\n", - "required": "req_out" - }, - { - "key": 4, - "name": "daughters", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Symbols of daugther (product) isotopes\n", - "required": "req_out" - }, - { - "key": 5, - "name": "isotope_masses", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Mass of daughter isotopes (at. units)\n", - "required": "req_out" - } - ] - }, - { - "name": "Element", - "doc": "description of element (independent component)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Element symbol max 6 characters, 1st uppercase, other lowercase letters\n", - "required": "required" - }, - { - "key": 2, - "name": "isotope_mass", - "typeId": "i32", - "doc": "Isotope mass or 0 if natural mixture of isotopes\n", - "required": "required" - }, - { - "key": 3, - "name": "name", - "typeId": "string", - "doc": "Element name e.g. Oxygen\n", - "required": "required" - }, - { - "key": 4, - "name": "atomic_mass", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Atomic mass of this element, relative to mass of 1\/12 mol of 12C isotope\n", - "required": "req_out" - }, - { - "key": 5, - "name": "class_", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of element: enum validated with class ElementClass\n", - "class": "ElementClass", - "required": "req_out", - "default": { - "5": "OTHER_EC" - } - }, - { - "key": 6, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) state of this element: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 8, - "name": "isotope_abundance", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Isotope abundance fraction, default 1.0\n", - "required": "req_out" - }, - { - "key": 9, - "name": "entropy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard absolute entropy J\/K\/mol per atom per mole\n", - "required": "req_out" - }, - { - "key": 10, - "name": "volume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard volume cm3 per atom per mole\n", - "required": "req_out" - }, - { - "key": 11, - "name": "heat_capacity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard heat capacity J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 12, - "name": "valences", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Possible valences for this element - at least one value\n", - "required": "optional" - }, - { - "key": 13, - "name": "number", - "typeId": "i16", - "doc": "Number in periodic table; 0 if not a true chemical element\n", - "required": "optional" - }, - { - "key": 14, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "optional" - }, - { - "key": 15, - "name": "formula", - "typeId": "string", - "doc": "Standard state substance formula, in elements only e.g. Fe for iron; H2 for hydrogen\n", - "required": "optional" - }, - { - "key": 16, - "name": "substance", - "typeId": "string", - "doc": "Symbol of pure substance which is standard state for this element (in substances database)\n", - "required": "optional" - }, - { - "key": 17, - "name": "comment", - "typeId": "string", - "doc": "E.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 18, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Short names of datasource database objects\n", - "required": "optional" - }, - { - "key": 19, - "name": "radioactivity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Radioactivity" - }, - "doc": "Radioactivity properties\n", - "required": "optional" - }, - { - "key": 20, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Time stamp when the record was created or modified\n", - "required": "optional" - }, - { - "key": 2001, - "name": "temp_import", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Field for storing temporary values needed during import script\n", - "required": "optional" - } - ] - }, - { - "name": "ElementInfo", - "doc": "Short description of element (independent component)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Element symbol max 6 characters, 1st uppercase, other lowercase letters\n", - "required": "req_out" - }, - { - "key": 2, - "name": "isotope_mass", - "typeId": "i32", - "doc": "Isotope mass or 0 if natural mixture of isotopes\n", - "required": "req_out" - }, - { - "key": 3, - "name": "class_", - "typeId": "i32", - "doc": "Class of element: enum validated with class ElementClass\n", - "class": "ElementClass", - "required": "req_out" - }, - { - "key": 4, - "name": "atomic_mass", - "typeId": "double", - "doc": "Mass (in kg) per mole of this element - to compute molar masses\n", - "required": "req_out" - }, - { - "key": 5, - "name": "atomic_charge", - "typeId": "double", - "doc": "Default valence charge of this element - to compute formula charge\n", - "required": "req_out" - } - ] - }, - { - "name": "Elements", - "doc": "Definition of an array of elements\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Element" - } - }, - "doc": "List of chemical elements\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/impex.schema.json b/Resources/data/schemas/impex.schema.json deleted file mode 100644 index f99aff8e..00000000 --- a/Resources/data/schemas/impex.schema.json +++ /dev/null @@ -1,971 +0,0 @@ -{ - "name": "impex", - "doc": "Apache Thrift IDL definition for text import-export interfaces\n", - "namespaces": { - "*": "impex" - }, - "includes": [ - ], - "enums": [ - { - "name": "DirectionType", - "doc": "Classes of direction types\n", - "members": [ - { - "name": "IMPORT", - "value": 0, - "doc": "import\n" - }, - { - "name": "EXPORT", - "value": 1, - "doc": "export\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "FormatValue", - "doc": "Definition of the data value format in imported\/exported file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "Format scanf\/printf (to string first): \"%s\" | \"in\" | \"out\" | \"endl\" | \"txel\" | \"txkw\"; \"in\" | \"out\" | \"endl\" for stream input\n", - "required": "req_out" - }, - { - "key": 2, - "name": "factor", - "typeId": "double", - "doc": "Factor != 0, default 1; Each num.value is multiplied (import) or divided (export) by factor\n", - "required": "optional" - }, - { - "key": 3, - "name": "increment", - "typeId": "double", - "doc": "Increment, default 0; added to each numerical value (import) or subtracted from (export)\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyword", - "doc": "Format to read\/print keywords in key-value pair file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "scanf\/printf format for keyword\n", - "required": "req_out" - }, - { - "key": 2, - "name": "delim_begin", - "typeId": "string", - "doc": "delimiter for keyword begin e.g. \"\\\"\" | \"<\" | \"\"\n", - "required": "optional" - }, - { - "key": 3, - "name": "delim_end", - "typeId": "string", - "doc": "delimiter for keyword end e.g. \"\\\"\" | \">\" | \"\"\n", - "required": "optional" - } - ] - }, - { - "name": "DataType", - "doc": "Type of object from the imported or exported file (for use in keyword lookup list or map)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "datatype", - "typeId": "string", - "doc": "Basis type \"string\" | \"float\" | \"double\" | \"i16\" | \"i32\" | \"bool\" | ...\n", - "required": "req_out" - }, - { - "key": 2, - "name": "organization", - "typeId": "string", - "doc": "Organization: \"\" | \"list\" | \"set\" | \"map\" | \"group\" | \"embedded\" | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "DataObject", - "doc": "Thrift key of data object \"8\" or \"3.8\" or \"2.3.8\" or \"\" to ignore (import); any string not starting from a digit as comment (export)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "field", - "typeId": "string", - "doc": "Either Thrift key or name of the data field in recursive form (s e.g. \"4.3.1\" or name1.name2 )\n", - "required": "req_out" - }, - { - "key": 2, - "name": "ignore", - "typeId": "bool", - "doc": "Set to true if the corresponding value in file has to be ignored (default: false)\n", - "required": "optional" - }, - { - "key": 3, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in block\n", - "required": "optional" - }, - { - "key": 4, - "name": "convert", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default empty or contains pair(s) read_value : saved_value e.g. \"e\": \"4\" (usually for setting enum values)\n", - "required": "optional" - } - ] - }, - { - "name": "Separators", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "v_sep", - "typeId": "string", - "doc": "Value separator (for arrays) \" \" | \",\" | \"\\t\" | \"integer\" (=fixed field width)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "l_sep", - "typeId": "string", - "doc": "Line separator \"\\n\" ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "r_sep", - "typeId": "string", - "doc": "Row separator (table), \"\\n\" ...\n", - "required": "optional" - }, - { - "key": 4, - "name": "c_head", - "typeId": "string", - "doc": "Head comment separator e.g. \"#\" or '%'\n", - "required": "optional" - }, - { - "key": 5, - "name": "c_end", - "typeId": "string", - "doc": "End comment separator e.g. \"\\n\"\n", - "required": "optional" - }, - { - "key": 6, - "name": "eod", - "typeId": "string", - "doc": "string indicating end of data (as list of blocks) in file or \"\" as default ']' (end of file)\n", - "required": "optional" - }, - { - "key": 7, - "name": "encoding", - "typeId": "string", - "doc": "encoding (\"\" for standard system encoding)\n", - "required": "optional" - }, - { - "key": 8, - "name": "str_delim", - "typeId": "string", - "doc": "Delimiter for strings - default \"\\\"\"\n", - "required": "optional" - }, - { - "key": 9, - "name": "bod", - "typeId": "string", - "doc": "string indicating begin of data (as list of blocks) in file or \"\" as default '['\n", - "required": "optional" - } - ] - }, - { - "name": "FormatBlock", - "doc": "Text block format in file corresponding to one database document (record)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "defaults", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default Key, Value pairs to DOM (import) or to output (export)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "pairs", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataType" - } - }, - "doc": "Lookup map of keyword-value pair format\n", - "required": "req_out" - }, - { - "key": 3, - "name": "matches", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataObject" - } - }, - "doc": ">=1 keywd, DataObject pairs connecting the block of data in file with DOM.\n", - "required": "required" - }, - { - "key": 4, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in full DOM\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTextFile", - "doc": "Definition of text data file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format definition for one or more blocks for data records - default 1 block\n", - "required": "required" - }, - { - "key": 2, - "name": "lines", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Will be format lines list\n", - "required": "required" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "separs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 6, - "name": "file_name", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data block in file >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nlines", - "typeId": "i32", - "doc": "number of text lines in file (>=1), 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nchars", - "typeId": "i32", - "doc": "total number of characters in file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatKeyValue", - "doc": "Definition of key-value import\/export format\nWe use Regular Expression in case of import and Print Format in case of export.\nUse names \"head0\", ..., \"headN\", \"end0\", ..., \"endN\" to import\/export data from\/to head and end part\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "head_regexp", - "typeId": "string", - "doc": "Head of Block: \"\\\\s*([^\\\\s]+)\\\\s*;\\\\s*(([\\\\w\\\\t \\\\+\\\\-\\\\(\\\\):\\\\.]+)\\\\s*=\\\\s*([^;]+))\" (import)\nor \"\\n%head0\\n\\t%head1\\n\" (export)\n", - "required": "required" - }, - { - "key": 2, - "name": "end_regexp", - "typeId": "string", - "doc": "End of Block: \"([^\\n]+)\" (import) or \"%end0\\n\" (export)\n", - "required": "required" - }, - { - "key": 3, - "name": "key_regexp", - "typeId": "string", - "doc": "Keyword: \"\\\\s*;\\\\s*\\\\-{0,1}([a-zA-Z]\\\\w*)\\\\s*\" (import) or \"\\t-%key\\t\" (export)\n", - "required": "required" - }, - { - "key": 4, - "name": "value_regexp", - "typeId": "string", - "doc": "Data Value(s): \"\\\\s*([^#\\\\n;]*)\" (import) or \"%value\" (export)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "value_next", - "typeId": "string", - "doc": "Key-Value pair end delimiter (used if empty value_regexp or export mode )\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 6, - "name": "value_token_regexp", - "typeId": "string", - "doc": "Regular Expression to iterate over matches (used to convert value to string list or if export mode )\n", - "required": "optional", - "default": " " - }, - { - "key": 7, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 8, - "name": "Ndata", - "typeId": "i32", - "doc": "number of data items per block (0 if not set)\n", - "required": "optional" - }, - { - "key": 9, - "name": "strvalue_exp", - "typeId": "string", - "doc": "Data String Value(s): only for export \"\\'%value\\'\"\n", - "required": "req_out" - }, - { - "key": 10, - "name": "key_order", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Keyword order list: only for export\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyValueFile", - "doc": "Definition of text file with key-value pair data\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValue" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatTable", - "doc": "Definition of of the table input format\nif defined colsizes, split by sizes\nif defined value_regexp, split used regexpr\notherwise split by columns delimiter\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nhcols", - "typeId": "i32", - "doc": "Number of header columns\n", - "required": "req_out" - }, - { - "key": 2, - "name": "Nhrows", - "typeId": "i32", - "doc": "Number of header rows (start porting from row )\n", - "required": "req_out" - }, - { - "key": 3, - "name": "headers", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Names of header columns\n", - "required": "req_out" - }, - { - "key": 4, - "name": "rowend", - "typeId": "string", - "doc": "Row delimiter\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 5, - "name": "rows_one_block", - "typeId": "i32", - "doc": "Number of lines in one block (could be more than one)\n", - "required": "req_out", - "default": 1 - }, - { - "key": 6, - "name": "row_header_regexp", - "typeId": "string", - "doc": "Regular expression: next block head in case the number of lines in one block is not fixed\n", - "required": "req_out", - "default": "" - }, - { - "key": 7, - "name": "colends", - "typeId": "string", - "doc": "Columns delimiters\n", - "required": "req_out", - "default": "\t " - }, - { - "key": 8, - "name": "usequotes", - "typeId": "bool", - "doc": "Quoted field as text\n", - "required": "req_out", - "default": 1 - }, - { - "key": 9, - "name": "usemore", - "typeId": "bool", - "doc": "Can be more than one delimiter between columns\n", - "required": "req_out", - "default": 0 - }, - { - "key": 10, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 11, - "name": "row_size", - "typeId": "i32", - "doc": "Row size in case of using fixed colsizes\n", - "required": "optional", - "default": 0 - }, - { - "key": 12, - "name": "colsizes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Fixed size of columns for importing ( apply to all if one item )\n", - "required": "optional" - }, - { - "key": 13, - "name": "value_regexp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Regular Expression for column value(s) ( apply to all if one item )\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTableFile", - "doc": "Definition of table text file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTable" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatStructDataFile", - "doc": "Definition of foreign structured data JSON\/YAML\/XML text file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign file \"JSON\" | \"YAML\" | \"XML\" | ...\n", - "required": "required", - "default": "JSON" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "comment", - "typeId": "string", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "optional" - }, - { - "key": 5, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 6, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatImportExportFile", - "doc": "Generalized import-export data file format\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "ff_text", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTextFile" - }, - "doc": "Definition of text data file format\n", - "required": "optional" - }, - { - "key": 2, - "name": "ff_table", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTableFile" - }, - "doc": "Definition of data table file format\n", - "required": "optional" - }, - { - "key": 3, - "name": "ff_keyvalue", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValueFile" - }, - "doc": "Definition of file format with key-value pair data\n", - "required": "optional" - }, - { - "key": 4, - "name": "ff_stdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatStructDataFile" - }, - "doc": "Definition of foreign structured data JSON\/YAML\/XML file format\n", - "required": "optional" - } - ] - }, - { - "name": "ImpexFormat", - "doc": "description of import\/export format record\n", - "isException": false, - "to_select": [ "4", "5", "6", "7" ], - "to_key": [ "4" ], - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Handle (id) of this record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "short description\/keywd (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "impexschema", - "typeId": "string", - "doc": "impex schema\n", - "required": "required" - }, - { - "key": 6, - "name": "schema", - "typeId": "string", - "doc": "record schema\n", - "required": "req_out" - }, - { - "key": 7, - "name": "comment", - "typeId": "string", - "doc": "description of record\n", - "required": "req_out" - }, - { - "key": 8, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - }, - { - "key": 9, - "name": "impex", - "typeId": "string", - "doc": "format structure\n", - "required": "required" - }, - { - "key": 10, - "name": "format", - "typeId": "string", - "doc": "Id\/description of foreign file format\n", - "required": "optional" - }, - { - "key": 11, - "name": "extension", - "typeId": "string", - "doc": "file extension\n", - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/ingredient.schema.json b/Resources/data/schemas/ingredient.schema.json deleted file mode 100644 index 5bfd2e19..00000000 --- a/Resources/data/schemas/ingredient.schema.json +++ /dev/null @@ -1,238 +0,0 @@ -{ - "name": "ingredient", - "doc": "Apache Thrift IDL definition for the ingredient service interface\n", - "namespaces": { - "*": "ingredient" - }, - "includes": [ -"prop", -"element", -"substance", -"compound", -"constituent" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Ingredient", - "doc": "Description of ingredient = aggregated compositions (e.g. rocks from real minerals)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Ingredient symbol e.g. \"Solid\" or \"Aqueous\"\n", - "required": "required" - }, - { - "key": 2, - "name": "comment", - "typeId": "string", - "doc": "Name comment of the ingredient (e.g. \"Portland cement clinker powder\")\n", - "required": "req_out" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Optional shortcut formula of 1 mole of this constituent e.g. Fe | Fe2O3 | Fe+2\n", - "required": "req_out" - }, - { - "key": 4, - "name": "aggr_state", - "typeId": "i32", - "doc": "Assumed aggregate state of ingredient (class prop.AggregateState)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "density", - "typeId": "double", - "doc": "Volume or density\n", - "required": "req_out", - "default": 0 - }, - { - "key": 6, - "name": "unit_d", - "typeId": "string", - "doc": "Units of density\n", - "required": "req_out", - "default": "kg\/m^3" - }, - { - "key": 7, - "name": "ss_area", - "typeId": "double", - "doc": "Specific surface area\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "unit_a", - "typeId": "string", - "doc": "Units for area\n", - "required": "req_out", - "default": "m^2\/kg" - }, - { - "key": 9, - "name": "enthalpy", - "typeId": "double", - "doc": "Enthalpy content\n", - "required": "req_out" - }, - { - "key": 10, - "name": "unit_h", - "typeId": "string", - "doc": "Units of measurement for enthalpy\n", - "required": "req_out", - "default": "kJ\/kg" - }, - { - "key": 11, - "name": "heat_capacity", - "typeId": "double", - "doc": "Heat capacity of this consituent in J\/K\/kg\n", - "required": "req_out" - }, - { - "key": 12, - "name": "unit_cp", - "typeId": "string", - "required": "req_out", - "default": "J\/K\/kg" - }, - { - "key": 13, - "name": "reactionExtent", - "typeId": "double", - "doc": "Extent of reaction, i.e. mass fraction of constituent composition to equilibrate\n", - "required": "req_out", - "default": 1 - }, - { - "key": 15, - "name": "constituents", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "constituent.Constituent" - } - }, - "doc": "List of constituents (solid, gaseous, aqueous)\n", - "required": "req_out" - }, - { - "key": 16, - "name": "scalval", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.ScalingValues" - }, - "doc": "Scaling values at the whole ingredient level\n", - "required": "req_out" - }, - { - "key": 17, - "name": "bcObjectComputed", - "typeId": "bool", - "doc": "Indicator of calculation consistency\n", - "required": "req_out", - "default": 0 - }, - { - "key": 18, - "name": "bcObject", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "compound.bcObjectItem" - } - }, - "doc": "List of elements and their masses for this ingredient\n", - "required": "req_out", - "default": [ - { - "el": "O", - "am": 0, - "ma": 0 - } - ] - }, - { - "key": 19, - "name": "bcMass", - "typeId": "double", - "doc": "Mass of this ibcObject in kg\/mol (calculated using the elements list)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 21, - "name": "timeStamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - }, - { - "key": 22, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Ingredients", - "doc": "Definition of an array of ingredients\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "ingredients", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Ingredient" - } - }, - "doc": "List of chemical composition ingredients\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/interaction.schema.json b/Resources/data/schemas/interaction.schema.json deleted file mode 100644 index 403f464b..00000000 --- a/Resources/data/schemas/interaction.schema.json +++ /dev/null @@ -1,589 +0,0 @@ -{ - "name": "interaction", - "doc": "Apache Thrift IDL definition for the interaction service interface\n", - "namespaces": { - "*": "interaction" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - { - "name": "MixModel", - "doc": "Selection of models of mixing and non-ideal interactions\n", - "members": [ - { - "name": "M_PURE", - "value": 0, - "doc": "No mixing - this is a pure condensed phase\n" - }, - { - "name": "M_IDEAL", - "value": 1, - "doc": "Ideal mixing (also in sublattice solutions or in ion exchange)\n" - }, - { - "name": "M_REGULAR", - "value": 2, - "doc": "Regular (multicomponent) mixing\n" - }, - { - "name": "M_MARGULES2", - "value": 3, - "doc": "Margules (binary) subregular\n" - }, - { - "name": "M_MARGULES3", - "value": 4, - "doc": "Margules (ternary) subregular\n" - }, - { - "name": "M_REDKIST2", - "value": 5, - "doc": "Redlich-Kister (binary) model\n" - }, - { - "name": "M_GUGGENHEIM", - "value": 6, - "doc": "Guggenheim (0 to 3rd order) also Redlich-Kister\n" - }, - { - "name": "M_VANLAAR", - "value": 7, - "doc": "Van Laar mix model (melt, solid solution)\n" - }, - { - "name": "M_BERMAN", - "value": 8, - "doc": "Sublattice mixing after Berman\n" - }, - { - "name": "M_CEF", - "value": 9, - "doc": "Sublattice mixing after Hillert (Compound Energy Formalism)\n" - }, - { - "name": "M_WILSON", - "value": 10, - "doc": "Wilson model of mixing in liquids\n" - }, - { - "name": "M_VANDERVAALS", - "value": 11, - "doc": "Van der Vaals model of mixing\n" - }, - { - "name": "M_UNIQUAC", - "value": 12, - "doc": "UNIQUAC non-electrolyte mixing in liquids\n" - }, - { - "name": "M_NRTL", - "value": 13, - "doc": "NRTL non-electrolyte mixing in liquids\n" - }, - { - "name": "M_DONNAN", - "value": 14, - "doc": "Donnan volume polyelectrolyte model\n" - }, - { - "name": "M_NEM", - "value": 15, - "doc": "NEM - non-electrostatic SCM (competitive Langmuir)\n" - }, - { - "name": "M_CCM", - "value": 16, - "doc": "CCM - constant-capacitance SCM\n" - }, - { - "name": "M_DLM", - "value": 17, - "doc": "DLM - Diffuse double layer SCM\n" - }, - { - "name": "M_BSM", - "value": 18, - "doc": "BSM - Basic Stern model SCM\n" - }, - { - "name": "M_TLM", - "value": 19, - "doc": "TLM - Triple layer model SCM\n" - }, - { - "name": "M_CD3LM", - "value": 20, - "doc": "CD3LM - CD-MUSIC 3-layer SCM\n" - }, - { - "name": "M_BET", - "value": 21, - "doc": "BET - Brunauer-Emmet-Teller adsorption isotherm model\n" - }, - { - "name": "M_CGFLUID", - "value": 22, - "doc": "Churakov-Gottschalk\n" - }, - { - "name": "M_PRFLUID", - "value": 23, - "doc": "Peng-Robinson-Stryjek-Vera\n" - }, - { - "name": "M_PCSFLUID", - "value": 24, - "doc": "PCSAFT\n" - }, - { - "name": "M_STPFLUID", - "value": 25, - "doc": "Sterner-Pitzer\n" - }, - { - "name": "M_PR78FLUID", - "value": 26, - "doc": "Peng-Robinson 1978\n" - }, - { - "name": "M_CORKFLUID", - "value": 27, - "doc": "Compensated Redlich-Kwong\n" - }, - { - "name": "M_REFLUID", - "value": 28, - "doc": "Reference EOS fluid model (TBD)\n" - }, - { - "name": "M_SRFLUID", - "value": 29, - "doc": "Soave-Redlich-Kwong\n" - }, - { - "name": "M_AQSIT", - "value": 30, - "doc": "Aqueous electrolyte - SIT model\n" - }, - { - "name": "M_AQPITZER", - "value": 31, - "doc": "Aqueous electrolyte - Pitzer model\n" - }, - { - "name": "M_AQPITZERHMW", - "value": 32, - "doc": "Aqueous electrolyte - Pitzer HMW model\n" - }, - { - "name": "M_AQMSE", - "value": 33, - "doc": "Mixed-solvent electrolyte model (TBD)\n" - }, - { - "name": "M_AQEXUQ", - "value": 34, - "doc": "Extended UNIQUAC (Thomsen)\n" - }, - { - "name": "M_AQREXUQ", - "value": 35, - "doc": "Revised extended UNIQUAC (Hingerl et al.)\n" - }, - { - "name": "M_AQDAVIES", - "value": 36, - "doc": "Davies (0.3) model, truncated after I = 0.4 m\n" - }, - { - "name": "M_AQDH1", - "value": 37, - "doc": "Debye-Hueckel limiting law\n" - }, - { - "name": "M_AQDH2", - "value": 38, - "doc": "Debye-Hueckel 2-term\n" - }, - { - "name": "M_AQDH3", - "value": 39, - "doc": "Debye-Hueckel 3-term\n" - }, - { - "name": "M_AQDHH", - "value": 40, - "doc": "Debye-Hueckel 3-term (HKF)\n" - }, - { - "name": "M_AQDHS", - "value": 41, - "doc": "Debye-Hueckel 3-term (Shvarov)\n" - }, - { - "name": "M_OTHER", - "value": 101, - "doc": "Other type of specific-interaction model of mixing\n" - } - ] - }, - { - "name": "InteractionType", - "doc": "Interaction (parameter) type for some specific interaction models\n", - "members": [ - { - "name": "TYPICAL", - "value": 0, - "doc": "Typical format of interaction parameter for the respective model\n" - }, - { - "name": "PITZ_BETA", - "value": 1, - "doc": "Pitzer type beta parameter more will be added here\n" - }, - { - "name": "PITZ_THETA", - "value": 2, - "doc": " " - }, - { - "name": "PITZ_LAMBDA", - "value": 3, - "doc": " " - }, - { - "name": "PITZ_PSI", - "value": 4, - "doc": " " - }, - { - "name": "SIT", - "value": 5, - "doc": " " - } - ] - }, - { - "name": "ipMethod", - "doc": "Code of method of pressure, temperature, and ionic strength correction of the interaction parameters\n", - "members": [ - { - "name": "IP_CONSTANT", - "value": 100, - "doc": "Constant on P\n" - }, - { - "name": "IP_LINEAR", - "value": 101, - "doc": "Linear on P\n" - }, - { - "name": "IP_CUBIC", - "value": 102, - "doc": "Cubic on P\n" - }, - { - "name": "IP_OTHER", - "value": 199, - "doc": "Other on P\n" - }, - { - "name": "IT_CONSTANT", - "value": 200, - "doc": "Constant on T\n" - }, - { - "name": "IT_LINEAR", - "value": 201, - "doc": "Linear on T\n" - }, - { - "name": "IT_CUBIC", - "value": 202, - "doc": "Cubic on T\n" - }, - { - "name": "IT_POLYNOM", - "value": 204, - "doc": "Polynomial with ln on P\n" - }, - { - "name": "IT_PITZER", - "value": 205, - "doc": "f(T)=A+B*(1/T-1/298.15)+C*ln(T/298.15)+D*(T-298.15)+E*(T^2-298.15^2)\n" - }, - { - "name": "IT_OTHER", - "value": 299, - "doc": "Other on T\n" - }, - { - "name": "IS_CONSTANT", - "value": 300, - "doc": "Constant on IS\n" - }, - { - "name": "IS_LINEAR", - "value": 301, - "doc": "Linear on IS\n" - }, - { - "name": "IS_OTHER", - "value": 399, - "doc": "Other on IS\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "InteractionMethodData", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "method", - "class": "ipMethod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 2, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out" - }, - { - "key": 3, - "name": "intparcoeff", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Interaction parameter coefficients - interpreted by model and method codes below\n", - "required": "req_out" - }, - { - "key": 4, - "name": "comment", - "typeId": "string", - "doc": "Comment: e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 5, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - } - ] - }, - { - "name": "Interaction", - "doc": "Description of interaction between substances or moieties\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this interaction\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the interaction (for superimposed IC or LMA reaction sets)\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Name of the interaction (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "mixmod", - "class": "MixModel", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of model of mixing - validate with class MixModel\n", - "required": "req_out", - "default": { - "1": "M_IDEAL" - } - }, - { - "key": 6, - "name": "intpart", - "class": "InteractionType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of interaction parameter type - validate with class InteractionType\n", - "required": "req_out", - "default": { - "0": "TYPICAL" - } - }, - { - "key": 7, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 8, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar !0^5 Pa, sometimes 1.013 bar = 1 atm\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 11, - "name": "intpar", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Interaction parameter coefficients - interpreted by model and method codes below\n", - "required": "req_out" - }, - { - "key": 14, - "name": "TPIMethods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "InteractionMethodData" - } - }, - "doc": "List of Methods temperature T, pressure P, and ionic strength I correction of the interaction parameters\n", - "required": "req_out" - }, - { - "key": 22, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out" - }, - { - "key": 18, - "name": "comment", - "typeId": "string", - "doc": "Comment: e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 19, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 20, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "Interactions", - "doc": "Definition of an array of interactions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "interactions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Interaction" - } - }, - "doc": "List of interactions in activity models\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/kineticmodel.schema.json b/Resources/data/schemas/kineticmodel.schema.json deleted file mode 100644 index a7f16974..00000000 --- a/Resources/data/schemas/kineticmodel.schema.json +++ /dev/null @@ -1,446 +0,0 @@ -{ - "name": "kineticmodel", - "doc": "Apache Thrift IDL definition for the phase service interface\n", - "namespaces": { - "*": "kineticmodel" - }, - "includes": [ -"prop", -"element", -"substance", -"kineticrate" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "KineticModel", - "doc": "Description of (thermodynamic) phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB - do we need it or thermodataset is enough?\n", - "required": "required" - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also phaseinvolves link)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name comment of the phase (e.g. \"aqueous electrolyte Davies model\")\n", - "required": "req_out" - }, - { - "key": 5, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Aggregate state of this phase: enum validated with class AggregateState\n", - "required": "req_out" - }, - { - "key": 7, - "name": "kinratemod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Kinetic rate model - validate using class RateModel in kineticrate\n", - "required": "req_out", - "default": { - "0": "KIN_INSTANT" - } - }, - { - "key": 8, - "name": "associatedProperties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "list of possile asociated indirect properties which are calculated using an expression\n", - "required": "req_out" - }, - { - "key": 9, - "name": "associatedPropertiesExpressions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "expression, lua script for calculating property values (e.g. molar ratio of element in phase, mChainL, Rd); same order as in associatedProperties\n", - "required": "req_out" - }, - { - "key": 10, - "name": "SpecSurfaceArea", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Specific surface area of (carrier) phase\n", - "required": "req_out" - }, - { - "key": 11, - "name": "SpecInterfaceEnergy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "SigmaA surface energy of solid-aqueous interface and other interfaces\n", - "required": "req_out" - }, - { - "key": 13, - "name": "SpecPoreVolume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: Specific pore volume of (carrier) phase, m3\/g (default: 0)\n", - "required": "req_out" - }, - { - "key": 14, - "name": "SurfaceAreaFraction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: fraction of surface area of the sorbent (ref. in lPh) occupied by this surface tile (def. 1)\n", - "required": "req_out" - }, - { - "key": 15, - "name": "PoreVolumeFraction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: fraction of phase pore volume occupied by this Donnan electrolyte (default 1)\n", - "required": "req_out" - }, - { - "key": 17, - "name": "PermSurfChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent surface charge density (eq\/m2), default: 0\n", - "required": "req_out" - }, - { - "key": 18, - "name": "PermVolumeChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent Donnan volume charge density (eq\/m3), default: 0\n", - "required": "req_out" - }, - { - "key": 19, - "name": "IonExchangeCapacity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: ion exchange capacity (eg\/g), default: 0\n", - "required": "req_out" - }, - { - "key": 21, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "Set of elements (IComps) represented in all components in kinmod\n", - "required": "req_out" - }, - { - "key": 23, - "name": "components", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "doc": "Set of substances (components, end members) in kinmod\n", - "required": "req_out" - }, - { - "key": 25, - "name": "kineticrates", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "kineticrate.KineticRate" - } - }, - "doc": "Full Set of kinetic rate laws covered by this kinetic model\n", - "required": "req_out" - }, - { - "key": 27, - "name": "KinRateComponentProps", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "optional array: properties of phase components used in the model of mixing\n", - "required": "req_out" - }, - { - "key": 31, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 32, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 33, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 34, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - } - ] - }, - { - "name": "kmpcdata", - "doc": "Data extracted from a substance connected to the phase via components edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "units", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "formula", - "typeId": "string", - "required": "optional" - }, - { - "key": 6, - "name": "subsx", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "kmpsmdata", - "doc": "Data extracted from a substance\/moiety connected to the phase via sitemoieties edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "siteid", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "moix", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "kmkrdata", - "doc": "Data extracted from a kineticrate connected to kinmodel via kinmodips edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "krtype", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "interid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "order", - "typeId": "i32", - "required": "optional" - }, - { - "key": 6, - "name": "Nkrc", - "typeId": "i32", - "required": "optional" - }, - { - "key": 8, - "name": "krindx", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "required": "optional" - }, - { - "key": 9, - "name": "krpc", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/kineticrate.schema.json b/Resources/data/schemas/kineticrate.schema.json deleted file mode 100644 index af828d44..00000000 --- a/Resources/data/schemas/kineticrate.schema.json +++ /dev/null @@ -1,491 +0,0 @@ -{ - "name": "kineticrate", - "doc": "Apache Thrift IDL definition for the kineticrate service interface\n", - "namespaces": { - "*": "kineticrate" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - { - "name": "KineticModel", - "doc": "Selection of kinetic models\n", - "members": [ - { - "name": "KIN_INSTANT", - "value": 0, - "doc": "No kinetics - instant reactions, equilibrium\n" - }, - { - "name": "KIN_TST", - "value": 1, - "doc": "Generic TST dissolution\/precipitation model following (Shott ea 2012)\n" - }, - { - "name": "KIN_PARALLEL", - "value": 2, - "doc": "Parallel dissolution (precipitation) reactions after Palandri 2004\n" - }, - { - "name": "KIN_STEPS", - "value": 3, - "doc": "Kinetics of growth (dissolution) derived from step propagation\n" - }, - { - "name": "KIN_RDIST", - "value": 4, - "doc": "Rate distribution dissolution kinetics (Fischer, Luettge)\n" - }, - { - "name": "KIN_CNT", - "value": 5, - "doc": "Classical nucleation theory model: nucleation kinetics\n" - }, - { - "name": "KIN_CNTS", - "value": 6, - "doc": "Simplified CNT kinetics (Hellevang)\n" - }, - { - "name": "KIN_OTHER", - "value": 101, - "doc": "Other kinetic models\n" - } - ] - }, - { - "name": "KineticType", - "doc": "Kinetic type (for reactions)\n", - "members": [ - { - "name": "KT_NOT_KNOWN", - "value": 0, - "doc": "Not known whether hetero- or homoheneous\n" - }, - { - "name": "KT_HETE_MIN_AQ", - "value": 1, - "doc": "Heterogeneous reaction kinetics mineral-water\n" - }, - { - "name": "KT_HETE_MIN_MELT", - "value": 2, - "doc": "Heterogeneous reaction kinetics mineral-melt\n" - }, - { - "name": "KT_HETE_MIN_GAS", - "value": 3, - "doc": "Heterogeneous reaction kinetics mineral-gas\n" - }, - { - "name": "KT_HETE_MELT_GAS", - "value": 4, - "doc": "Heterogeneous reaction kinetics melt-gas\n" - }, - { - "name": "KT_HETE_AQ_GAS", - "value": 5, - "doc": "Heterogeneous reaction kinetics water-gas\n" - }, - { - "name": "KT_HETE_AQ_MELT", - "value": 6, - "doc": "Heterogeneous reaction kinetics water-melt\n" - }, - { - "name": "KT_HETE_SURF_AQ", - "value": 7, - "doc": "Heterogeneous reaction kinetics surface-water\n" - }, - { - "name": "KT_HETE_SURF_GAS", - "value": 8, - "doc": "Heterogeneous reaction kinetics surface-gas\n" - }, - { - "name": "KT_HOMO_AQ", - "value": 9, - "doc": "Homogeneous in aqueous solution\n" - }, - { - "name": "KT_HOMO_GAS", - "value": 10, - "doc": "Homogeneous in gas phase or plasma\n" - }, - { - "name": "KT_HOMO_MELT", - "value": 11, - "doc": "Homogeneous in non-electrolyte liquid (melt)\n" - }, - { - "name": "KT_HOMO_MIN", - "value": 12, - "doc": "Homogeneous in solid (transformation)\n" - }, - { - "name": "KT_OTHER", - "value": 101, - "doc": "Other\n" - } - ] - }, - { - "name": "KineticMethodT", - "doc": "Code of method of temperature correction of kinetic rate constant\n", - "members": [ - { - "name": "KMT_CONSTANT_T", - "value": 0, - "doc": "Constant on T\n" - }, - { - "name": "KMT_ARRHENIUS_ABS", - "value": 1, - "doc": "Arrhenius equation evaluated at absolute temperature\n" - }, - { - "name": "KMT_ARRHENIUS_DIF", - "value": 2, - "doc": "Arrhenius equation evaluated at temperature relative to Tref\n" - }, - { - "name": "KMT_OTHER", - "value": 101, - "doc": "Other methods of rate constant correction on T\n" - } - ] - }, - { - "name": "KineticMethodA", - "doc": "Code of selection of the affinity term type\n", - "members": [ - { - "name": "KMA_NONE", - "value": 0, - "doc": "No term for affinity\n" - }, - { - "name": "KMA_TST_CLASSIC", - "value": 1, - "doc": "Classic TST affinity term\n" - }, - { - "name": "KMA_TST_REVERSE", - "value": 2, - "doc": "Classic TST affinity term, reversed\n" - }, - { - "name": "KMA_SCHOTT", - "value": 3, - "doc": "Affinity term from Schott et al. (2012), Fig. 1e\n" - }, - { - "name": "KMA_HELLMANN", - "value": 4, - "doc": "Affinity term from Hellmann & Tisserand (2006), eq 9\n" - }, - { - "name": "KMA_TENG_A", - "value": 5, - "doc": "Affinity term from Teng et al. (2000), eq.13\n" - }, - { - "name": "KMA_TENG_B", - "value": 6, - "doc": "Affinity term from Teng et al. (2000), Fig.6\n" - }, - { - "name": "KMA_FRITZ", - "value": 7, - "doc": "Nucleation affinity term from Fritz et al. (2009), eq 6\n" - }, - { - "name": "KMA_OTHER", - "value": 101 - } - ] - }, - { - "name": "KineticMethodSSA", - "doc": "Code of selection of the method of (specific) surface area correction\n", - "members": [ - { - "name": "SSA_CONSTANT", - "value": 0, - "doc": "Constant specific surface area\n" - }, - { - "name": "SSA_CUBICROOT", - "value": 1, - "doc": "Cubic root SSA correction\n" - }, - { - "name": "SSA_SPHERICITY_SI", - "value": 2, - "doc": "Sphericity factor SSA correction upon saturation index\n" - }, - { - "name": "SSA_OTHER", - "value": 101 - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "KineticRate", - "doc": "Description of kinetic rate law (partial mechanism)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this kinetic rate law\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcekdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source KDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the kinetic rate (for superimposed rates)\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Name of the kinetic rate (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "kinmod", - "class": "KineticModel", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of kinetic rate model; validate with class KineticModel\n", - "required": "req_out", - "default": { - "1": "KIN_TST" - } - }, - { - "key": 6, - "name": "kintype", - "class": "KineticType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Code of kinetics type - validate with class KineticType\n", - "required": "req_out", - "default": { - "1": "KT_HETE_MIN_AQ" - } - }, - { - "key": 7, - "name": "methodT", - "class": "KineticMethodT", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method of temperature correction of rate constant\n", - "required": "req_out", - "default": { - "0": "KMT_CONSTANT_T" - } - }, - { - "key": 8, - "name": "methodA", - "class": "KineticMethodA", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method of calculation of the affinity term\n", - "required": "req_out", - "default": { - "0": "KMA_NONE" - } - }, - { - "key": 9, - "name": "methodS", - "class": "KineticMethodSSA", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method of the specific surface area correction\n", - "required": "req_out", - "default": { - "0": "SSA_CONSTANT" - } - }, - { - "key": 11, - "name": "rate_param_temp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "4 kinetic rate law parameter coefficients for the arrrhenius part cf. KineticMethodT\n", - "required": "req_out" - }, - { - "key": 12, - "name": "rate_param_activ", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "5 kinetic rate law parameter coefficients for the activity term\n", - "required": "req_out" - }, - { - "key": 13, - "name": "rate_param_affin", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "5 kinetic rate law parameter coefficients for the affinity term cf KineticMethodA\n", - "required": "req_out" - }, - { - "key": 14, - "name": "rate_param_ssa", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "4 kinetic rate law parameter coefficients for specific surface area correction cf KineticMethodS\n", - "required": "req_out" - }, - { - "key": 16, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 17, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar !0^5 Pa, sometimes 1.013 bar = 1 atm\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 10, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out" - }, - { - "key": 20, - "name": "comment", - "typeId": "string", - "doc": "Comment: e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 21, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 22, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "KineticRates", - "doc": "Definition of an array of kinetic rates\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "kineticrates", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "KineticRate" - } - }, - "doc": "List of chemical kinetic ratess\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/mixingmodel.schema.json b/Resources/data/schemas/mixingmodel.schema.json deleted file mode 100644 index 763186c5..00000000 --- a/Resources/data/schemas/mixingmodel.schema.json +++ /dev/null @@ -1,421 +0,0 @@ -{ - "name": "mixingmodel", - "doc": "Apache Thrift IDL definition for the phase service interface\n", - "namespaces": { - "*": "mixingmodel" - }, - "includes": [ -"prop", -"element", -"substance", -"interaction" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "MixingModel", - "doc": "Description of (thermodynamic activity) model of mixing\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB - do we need it or thermodataset is enough?\n", - "required": "required" - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also phaseinvolves link)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name comment of the phase (e.g. \"aqueous electrolyte Davies model\")\n", - "required": "req_out" - }, - { - "key": 5, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Aggregate state for this mixing model: enum validated with class AggregateState\n", - "required": "req_out" - }, - { - "key": 6, - "name": "mixmod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of mixing model - validate using class MixModel in interaction\n", - "required": "req_out", - "default": { - "0": "M_PURE" - } - }, - { - "key": 8, - "name": "associatedProperties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "list of possile asociated indirect properties which are calculated using an expression\n", - "required": "req_out" - }, - { - "key": 9, - "name": "associatedPropertiesExpressions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "expression, lua script for calculating property values (same order as in associatedProperties)\n", - "required": "req_out" - }, - { - "key": 11, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "Full Set of elements (IComps) covered by this mixing model\n", - "required": "req_out" - }, - { - "key": 12, - "name": "components", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceInfo" - } - }, - "doc": "Full Set of substances (components, end members, moieties) covered by this mixing model\n", - "required": "req_out" - }, - { - "key": 13, - "name": "interactions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "interaction.Interaction" - } - }, - "doc": "Full Set of interactions (between components, end members, moieties) covered by this mixing model\n", - "required": "req_out" - }, - { - "key": 15, - "name": "Nsites", - "typeId": "i32", - "doc": "Number of sublattice sites: 1 to 5; 0 for aq, gas\n", - "required": "req_out", - "default": 1 - }, - { - "key": 16, - "name": "sitemults", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Multiplicity numbers of sublattice sites\n", - "required": "req_out" - }, - { - "key": 17, - "name": "moieties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "list of symbols of site moieties involved\n", - "required": "req_out" - }, - { - "key": 19, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 21, - "name": "MixModComponentProps", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "optional array: properties of phase components used in the model of mixing\n", - "required": "req_out" - }, - { - "key": 22, - "name": "SizeParams", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Size parameters of components\n", - "required": "optional" - }, - { - "key": 23, - "name": "DarkenParams", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Darken parameters of components\n", - "required": "optional" - }, - { - "key": 24, - "name": "OrderingParams", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Ordering parameters of the phase or components\n", - "required": "optional" - }, - { - "key": 31, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 32, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 33, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - } - ] - }, - { - "name": "mmpcdata", - "doc": "Data extracted from a substance connected to the mixing model via components edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "units", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "formula", - "typeId": "string", - "required": "optional" - }, - { - "key": 6, - "name": "subsx", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "mmpsmdata", - "doc": "Data extracted from a substance\/moiety connected to mixmod via sitemoieties edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "siteid", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "moix", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "mmipdata", - "doc": "Data extracted from an interaction connected to the mixmodel via mixmodips edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "iptype", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "interid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "order", - "typeId": "i32", - "required": "optional" - }, - { - "key": 6, - "name": "Nipc", - "typeId": "i32", - "required": "optional" - }, - { - "key": 8, - "name": "mindx", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "required": "optional" - }, - { - "key": 9, - "name": "ipc", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/newdb/araimpex.schema.json b/Resources/data/schemas/newdb/araimpex.schema.json deleted file mode 100644 index 366baaef..00000000 --- a/Resources/data/schemas/newdb/araimpex.schema.json +++ /dev/null @@ -1,947 +0,0 @@ -{ - "name": "araimpex", - "doc": "Apache Thrift IDL definition for text import-export interfaces\n", - "namespaces": { - "*": "impex" - }, - "includes": [ - ], - "enums": [ - { - "name": "DirectionType", - "doc": "Classes of direction types\n", - "members": [ - { - "name": "IMPORT", - "value": 0, - "doc": "import\n" - }, - { - "name": "EXPORT", - "value": 1, - "doc": "export\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "FormatValue", - "doc": "Definition of the data value format in imported\/exported file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "Format scanf\/printf (to string first): \"%s\" | \"in\" | \"out\" | \"endl\" | \"txel\" | \"txkw\"; \"in\" | \"out\" | \"endl\" for stream input\n", - "required": "req_out" - }, - { - "key": 2, - "name": "factor", - "typeId": "double", - "doc": "Factor != 0, default 1; Each num.value is multiplied (import) or divided (export) by factor\n", - "required": "optional" - }, - { - "key": 3, - "name": "increment", - "typeId": "double", - "doc": "Increment, default 0; added to each numerical value (import) or subtracted from (export)\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyword", - "doc": "Format to read\/print keywords in key-value pair file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "format", - "typeId": "string", - "doc": "scanf\/printf format for keyword\n", - "required": "req_out" - }, - { - "key": 2, - "name": "delim_begin", - "typeId": "string", - "doc": "delimiter for keyword begin e.g. \"\\\"\" | \"<\" | \"\"\n", - "required": "optional" - }, - { - "key": 3, - "name": "delim_end", - "typeId": "string", - "doc": "delimiter for keyword end e.g. \"\\\"\" | \">\" | \"\"\n", - "required": "optional" - } - ] - }, - { - "name": "DataType", - "doc": "Type of object from the imported or exported file (for use in keyword lookup list or map)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "datatype", - "typeId": "string", - "doc": "Basis type \"string\" | \"float\" | \"double\" | \"i16\" | \"i32\" | \"bool\" | ...\n", - "required": "req_out" - }, - { - "key": 2, - "name": "organization", - "typeId": "string", - "doc": "Organization: \"\" | \"list\" | \"set\" | \"map\" | \"group\" | \"embedded\" | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "DataObject", - "doc": "Thrift key of data object \"8\" or \"3.8\" or \"2.3.8\" or \"\" to ignore (import); any string not starting from a digit as comment (export)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "field", - "typeId": "string", - "doc": "Either Thrift key or name of the data field in recursive form (s e.g. \"4.3.1\" or name1.name2 )\n", - "required": "req_out" - }, - { - "key": 2, - "name": "ignore", - "typeId": "bool", - "doc": "Set to true if the corresponding value in file has to be ignored (default: false)\n", - "required": "optional" - }, - { - "key": 3, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in block\n", - "required": "optional" - }, - { - "key": 4, - "name": "convert", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default empty or contains pair(s) read_value : saved_value e.g. \"e\": \"4\" (usually for setting enum values)\n", - "required": "optional" - } - ] - }, - { - "name": "Separators", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "v_sep", - "typeId": "string", - "doc": "Value separator (for arrays) \" \" | \",\" | \"\\t\" | \"integer\" (=fixed field width)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "l_sep", - "typeId": "string", - "doc": "Line separator \"\\n\" ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "r_sep", - "typeId": "string", - "doc": "Row separator (table), \"\\n\" ...\n", - "required": "optional" - }, - { - "key": 4, - "name": "c_head", - "typeId": "string", - "doc": "Head comment separator e.g. \"#\" or '%'\n", - "required": "optional" - }, - { - "key": 5, - "name": "c_end", - "typeId": "string", - "doc": "End comment separator e.g. \"\\n\"\n", - "required": "optional" - }, - { - "key": 6, - "name": "eod", - "typeId": "string", - "doc": "string indicating end of data (as list of blocks) in file or \"\" as default ']' (end of file)\n", - "required": "optional" - }, - { - "key": 7, - "name": "encoding", - "typeId": "string", - "doc": "encoding (\"\" for standard system encoding)\n", - "required": "optional" - }, - { - "key": 8, - "name": "str_delim", - "typeId": "string", - "doc": "Delimiter for strings - default \"\\\"\"\n", - "required": "optional" - }, - { - "key": 9, - "name": "bod", - "typeId": "string", - "doc": "string indicating begin of data (as list of blocks) in file or \"\" as default '['\n", - "required": "optional" - } - ] - }, - { - "name": "FormatBlock", - "doc": "Text block format in file corresponding to one database document (record)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "defaults", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "Default Key, Value pairs to DOM (import) or to output (export)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "pairs", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataType" - } - }, - "doc": "Lookup map of keyword-value pair format\n", - "required": "req_out" - }, - { - "key": 3, - "name": "matches", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "struct", - "valueType": { - "typeId": "struct", - "class": "DataObject" - } - }, - "doc": ">=1 keywd, DataObject pairs connecting the block of data in file with DOM.\n", - "required": "required" - }, - { - "key": 4, - "name": "script", - "typeId": "string", - "doc": "Default \"\" or contains lua script for operation on data values in full DOM\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTextFile", - "doc": "Definition of text data file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format definition for one or more blocks for data records - default 1 block\n", - "required": "required" - }, - { - "key": 2, - "name": "lines", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Will be format lines list\n", - "required": "required" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "separs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 6, - "name": "file_name", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data block in file >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nlines", - "typeId": "i32", - "doc": "number of text lines in file (>=1), 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nchars", - "typeId": "i32", - "doc": "total number of characters in file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatKeyValue", - "doc": "Definition of key-value import\/export format\nWe use Regular Expression in case of import and Print Format in case of export.\nUse names \"head0\", ..., \"headN\", \"end0\", ..., \"endN\" to import\/export data from\/to head and end part\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "head_regexp", - "typeId": "string", - "doc": "Head of Block: \"\\\\s*([^\\\\s]+)\\\\s*;\\\\s*(([\\\\w\\\\t \\\\+\\\\-\\\\(\\\\):\\\\.]+)\\\\s*=\\\\s*([^;]+))\" (import)\nor \"\\n%head0\\n\\t%head1\\n\" (export)\n", - "required": "required" - }, - { - "key": 2, - "name": "end_regexp", - "typeId": "string", - "doc": "End of Block: \"([^\\n]+)\" (import) or \"%end0\\n\" (export)\n", - "required": "required" - }, - { - "key": 3, - "name": "key_regexp", - "typeId": "string", - "doc": "Keyword: \"\\\\s*;\\\\s*\\\\-{0,1}([a-zA-Z]\\\\w*)\\\\s*\" (import) or \"\\t-%key\\t\" (export)\n", - "required": "required" - }, - { - "key": 4, - "name": "value_regexp", - "typeId": "string", - "doc": "Data Value(s): \"\\\\s*([^#\\\\n;]*)\" (import) or \"%value\" (export)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "value_next", - "typeId": "string", - "doc": "Key-Value pair end delimiter (used if empty value_regexp or export mode )\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 6, - "name": "value_token_regexp", - "typeId": "string", - "doc": "Regular Expression to iterate over matches (used to convert value to string list or if export mode )\n", - "required": "optional", - "default": " " - }, - { - "key": 7, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 8, - "name": "Ndata", - "typeId": "i32", - "doc": "number of data items per block (0 if not set)\n", - "required": "optional" - }, - { - "key": 9, - "name": "strvalue_exp", - "typeId": "string", - "doc": "Data String Value(s): only for export \"\\'%value\\'\"\n", - "required": "req_out" - }, - { - "key": 10, - "name": "key_order", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Keyword order list: only for export\n", - "required": "optional" - } - ] - }, - { - "name": "FormatKeyValueFile", - "doc": "Definition of text file with key-value pair data\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValue" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatTable", - "doc": "Definition of of the table input format\nif defined colsizes, split by sizes\nif defined value_regexp, split used regexpr\notherwise split by columns delimiter\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nhcols", - "typeId": "i32", - "doc": "Number of header columns\n", - "required": "req_out" - }, - { - "key": 2, - "name": "Nhrows", - "typeId": "i32", - "doc": "Number of header rows (start porting from row )\n", - "required": "req_out" - }, - { - "key": 3, - "name": "headers", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Names of header columns\n", - "required": "req_out" - }, - { - "key": 4, - "name": "rowend", - "typeId": "string", - "doc": "Row delimiter\n", - "required": "req_out", - "default": "\n" - }, - { - "key": 5, - "name": "colends", - "typeId": "string", - "doc": "Columns delimiters\n", - "required": "req_out", - "default": "\t " - }, - { - "key": 6, - "name": "usequotes", - "typeId": "bool", - "doc": "Quoted field as text\n", - "required": "req_out", - "default": 1 - }, - { - "key": 7, - "name": "usemore", - "typeId": "bool", - "doc": "Can be more than one delimiter between columns\n", - "required": "req_out", - "default": 0 - }, - { - "key": 8, - "name": "comment_regexp", - "typeId": "string", - "doc": "Regular Expression for skip comments\n", - "required": "optional" - }, - { - "key": 9, - "name": "colsizes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "Fixed size of columns for importing ( apply to all if one item )\n", - "required": "optional" - }, - { - "key": 10, - "name": "value_regexp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Regular Expression for column value(s) ( apply to all if one item )\n", - "required": "optional" - } - ] - }, - { - "name": "FormatTableFile", - "doc": "Definition of table text file format\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "format", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTable" - }, - "doc": "Definition of key-value block in file\n", - "required": "required" - }, - { - "key": 3, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign key-value file \"GEMS3K\" | \"BIB\" | \"RIS\" | ...\n", - "required": "required" - }, - { - "key": 4, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 5, - "name": "separators", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Separators" - }, - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "req_out" - }, - { - "key": 6, - "name": "comment", - "typeId": "string", - "doc": "Export: the whole comment text; Import: the comment begin markup string (to skip until endl)\n", - "required": "optional" - }, - { - "key": 7, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 8, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 9, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatStructDataFile", - "doc": "Definition of foreign structured data JSON\/YAML\/XML text file\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "block", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatBlock" - }, - "doc": "Format for one or more blocks for data records\n", - "required": "required" - }, - { - "key": 2, - "name": "renderer", - "typeId": "string", - "doc": "Rendering syntax for the foreign file \"JSON\" | \"YAML\" | \"XML\" | ...\n", - "required": "required", - "default": "JSON" - }, - { - "key": 3, - "name": "label", - "typeId": "string", - "doc": "Label of data type (vertex type), e.g. \"datasource\", \"element\" ...\n", - "required": "required" - }, - { - "key": 4, - "name": "comment", - "typeId": "string", - "doc": "Definition of value, line, row, block, comment, end-of-data separators\n", - "required": "optional" - }, - { - "key": 5, - "name": "fname", - "typeId": "string", - "doc": "File name or \"console\" for export\n", - "required": "optional" - }, - { - "key": 6, - "name": "Nblocks", - "typeId": "i32", - "doc": "number of data blocks (records) >=1, 0 if unknown\n", - "required": "optional" - }, - { - "key": 7, - "name": "Nlines", - "typeId": "i32", - "doc": "total number of text lines in the file, 0 if unknown\n", - "required": "optional" - }, - { - "key": 10, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - } - ] - }, - { - "name": "FormatImportExportFile", - "doc": "Generalized import-export data file format\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "ff_text", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTextFile" - }, - "doc": "Definition of text data file format\n", - "required": "optional" - }, - { - "key": 2, - "name": "ff_table", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatTableFile" - }, - "doc": "Definition of data table file format\n", - "required": "optional" - }, - { - "key": 3, - "name": "ff_keyvalue", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatKeyValueFile" - }, - "doc": "Definition of file format with key-value pair data\n", - "required": "optional" - }, - { - "key": 4, - "name": "ff_stdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "FormatStructDataFile" - }, - "doc": "Definition of foreign structured data JSON\/YAML\/XML file format\n", - "required": "optional" - } - ] - }, - { - "name": "ImpexFormat", - "doc": "description of import\/export format record\n", - "isException": false, - "to_select": [ "4", "5", "6", "7" ], - "to_key": [ "4" ], - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Handle (id) of this record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "short description\/keywd (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "impexschema", - "typeId": "string", - "doc": "impex schema\n", - "required": "required" - }, - { - "key": 6, - "name": "schema", - "typeId": "string", - "doc": "record schema\n", - "required": "req_out" - }, - { - "key": 7, - "name": "comment", - "typeId": "string", - "doc": "description of record\n", - "required": "req_out" - }, - { - "key": 8, - "name": "direction", - "typeId": "i32", - "doc": "direction\n", - "class": "DirectionType", - "required": "req_out" - }, - { - "key": 9, - "name": "impex", - "typeId": "string", - "doc": "format structure\n", - "required": "required" - }, - { - "key": 10, - "name": "format", - "typeId": "string", - "doc": "Id\/description of foreign file format\n", - "required": "optional" - }, - { - "key": 11, - "name": "extension", - "typeId": "string", - "doc": "file extension\n", - "required": "optional" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/newdb/graphdb.schema.json b/Resources/data/schemas/newdb/graphdb.schema.json deleted file mode 100644 index 7280ca5e..00000000 --- a/Resources/data/schemas/newdb/graphdb.schema.json +++ /dev/null @@ -1,3005 +0,0 @@ -{ - "name": "graphdb", - "doc": "Apache Thrift IDL definition for GraphSON and TitanDB graph database interface\n", - "namespaces": { - "*": "graph" - }, - "includes": [ -"prop", -"datasource", -"element", -"substance", -"reaction", -"reactionset", -"thermodataset", -"interaction", -"kineticrate", -"phase", -"composition", -"chemeqsysdef", -"chemeqsysrecipe", -"chemeqspeciation" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "VertexDataSource", - "doc": "Datasource vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.3.0", "4.2" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all datasources\n", - "required": "required", - "default": "datasource" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "datasource.DataSource" - }, - "doc": "properties of datasource as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexElement", - "doc": "Element vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.3" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all elements\n", - "required": "required", - "default": "element" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "element.Element" - }, - "doc": "properties of element as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexSubstance", - "doc": "Substance vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.5", "4.3" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all substances\n", - "required": "required", - "default": "substance" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.Substance" - }, - "doc": "properties of substance as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReaction", - "doc": "Reaction vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.4", "4.3", "4.11.3.0" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactions\n", - "required": "required", - "default": "reaction" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.Reaction" - }, - "doc": "properties of reaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexReactionSet", - "doc": "Reactionset vertex document\n", - "isException": false, - "isUnion": false, - "to_select": [ "3", "4.1", "4.2", "4.3", "4.4", "4.8" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "reactionset" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reactionset.ReactionSet" - }, - "doc": "properties of reactionset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexThermoDataSet", - "doc": "Thermodataset vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all reactionsets\n", - "required": "required", - "default": "thermodataset" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "thermodataset.ThermoDataSet" - }, - "doc": "properties of thermodataset as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexInteraction", - "doc": "Interaction vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all interactions\n", - "required": "required", - "default": "interaction" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "interaction.Interaction" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexKineticRate", - "doc": "KineticRate vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all kinetic rates\n", - "required": "required", - "default": "kineticrate" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "kineticrate.KineticRate" - }, - "doc": "properties of interaction as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexPhase", - "doc": "Phase vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all phases\n", - "required": "required", - "default": "phase" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "phase.Phase" - }, - "doc": "properties of phase as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexComposition", - "doc": "Composition entity vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all composition entities\n", - "required": "required", - "default": "composition" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "composition.Composition" - }, - "doc": "properties of composition as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysDef", - "doc": "Chemical system definition (chemsysdef) vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system definitions\n", - "required": "required", - "default": "chemeqsysdef" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysdef.ChemEqSysDef" - }, - "doc": "properties of chemsystdef as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSysRecipe", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqsysrecipe" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqsysrecipe.ChemEqSysRecipe" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "VertexChemEqSpeciation", - "doc": "Chemical system instance recipe vertex document\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "Database ID (0 if not known)\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "This field must contain \"vertex\"\n", - "required": "required", - "default": "vertex" - }, - { - "key": 3, - "name": "_label", - "typeId": "string", - "doc": "This label should be the same for all chemical system recipes\n", - "required": "required", - "default": "chemeqspeciation" - }, - { - "key": 4, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "chemeqspeciation.ChemEqSpeciation" - }, - "doc": "properties of recipe as embedded object\n", - "required": "req_out" - } - ] - }, - { - "name": "Citing", - "doc": "Edge: citing (properties for citing edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_field", - "typeId": "string", - "doc": "Data field path connected to DS e.g. { \"for_field\": \"properties.entropy.values.0\" }\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCiting", - "doc": "Edge of type \"citing\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing vertex of any type\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming datasource vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"citing\"\n", - "required": "required", - "default": "citing" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Citing" - }, - "doc": "Properties of citing edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Inherits", - "doc": "Edge inherits (properties for inherits edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_property", - "typeId": "string", - "doc": "Fieldpath or short name for property, e.g. \"for_property\" \"sG0\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"equal\" } | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInherits", - "doc": "Edge of type \"inherits\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing vertex from which the property is inherited\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming vertex which inherits the property\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"inherits\"\n", - "required": "required", - "default": "inherits" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Inherits" - }, - "doc": "Properties of inherits edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Sstate", - "doc": "Edge sstate: connecting a substance representing a standard state of an element to the corresponding element\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient of element in substance, e.g. 1 for C; 2 for O2\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSstate", - "doc": "Edge of type \"sstate\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing element vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sstate\"\n", - "required": "required", - "default": "sstate" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Sstate" - }, - "doc": "Properties of sstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Takes", - "doc": "Edge: takes (properties for \"takes\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "stoi_coeff", - "typeId": "double", - "doc": "Stoichiometry coefficient: negative for reactants, positive for products { \"SC\": -0.5 }\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rct", - "typeId": "i32", - "doc": "Reaction component type: enum validated with class ReactionComponentType\n", - "class": "ReactionComponentType", - "required": "req_out" - } - ] - }, - { - "name": "EdgeTakes", - "doc": "Edge of type \"takes\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"takes\"\n", - "required": "required", - "default": "takes" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Takes" - }, - "doc": "Properties of takes edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Defines", - "doc": "Edge defines (properties for defines edges) for product substance defined via reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_prop", - "typeId": "string", - "doc": "This string contains one of the keywords for substance properties, e.g. \"for_prop\" \"whole\"\n", - "required": "req_out" - }, - { - "key": 2, - "name": "asop", - "typeId": "string", - "doc": "This string identifies the relation: { \"asop\": \"retrieved\" } | ...\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (color) of this reaction 0 | 1 | 2 | 3 | 4 | ...\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeDefines", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"defines\"\n", - "required": "required", - "default": "defines" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Defines" - }, - "doc": "Properties of defines edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Master", - "doc": "Edge master (properties for master edges) for master species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ms_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMaster", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"master\"\n", - "required": "required", - "default": "master" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Master" - }, - "doc": "Properties of master edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Product", - "doc": "Edge product (properties for product edges) for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "ps_type", - "typeId": "i32", - "doc": "Type of master species - validated by enum class SpeciesTypeRS\n", - "class": "SpeciesTypeRS", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProduct", - "doc": "Edge of type \"defines\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "2", "5", "6.1", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"product\"\n", - "required": "required", - "default": "product" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Product" - }, - "doc": "Properties of product edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Prodreac", - "doc": "Edge: Prodreac (properties for \"prodreac\" edges) defining reactions for product species in reactionset\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "for_ps", - "typeId": "string", - "doc": "This string contains sybmol of substance - one of the product species\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeProdreac", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "to_select": [ "1", "2", "5", "6.1", "6.2", "3", "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming reaction vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"prodreac\"\n", - "required": "required", - "default": "prodreac" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Prodreac" - }, - "doc": "Properties of prodreac edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Combined", - "doc": "Edge: Combined (properties for \"combined\" edges) defining reactions combined in an isocoulombic reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "coeff", - "typeId": "double", - "doc": "coefficient of the combined reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rc_type", - "typeId": "i32", - "doc": "Type of combined reaction, INVESTIGATED or MODEL\n", - "required": "req_out" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated reaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCombined", - "doc": "Edge of type \"prodreac\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming isocoulombic reaction vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"combined\"\n", - "required": "required", - "default": "combined" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Combined" - }, - "doc": "Properties of combined edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Basis", - "doc": "Edge: Basis (linking to elements or ligands or other basis species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "b_type", - "typeId": "string", - "doc": "Type of basis component\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBasis", - "doc": "Edge of type \"basis\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing element vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"basis\"\n", - "required": "required", - "default": "basis" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Basis" - }, - "doc": "Properties of basis edge\n", - "required": "optional" - } - ] - }, - { - "name": "Pulls", - "doc": "Edge: Pulls (linking to substances or master species)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgePulls", - "doc": "Edge of type \"pulls\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing substance vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"pulls\"\n", - "required": "required", - "default": "pulls" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Pulls" - }, - "doc": "Properties of pulls edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Involves", - "doc": "Edge: Involves (linking to Reactionset instance for LMA_TDS)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "level_of_data", - "typeId": "string", - "required": "optional" - } - ] - }, - { - "name": "EdgeInvolves", - "doc": "Edge of type \"involves\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"involves\"\n", - "required": "required", - "default": "involves" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Involves" - }, - "doc": "Properties of involves edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Interacts", - "doc": "Edge: interacts (properties for \"interacts\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeInteracts", - "doc": "Edge of type \"interacts\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing substance vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming interaction vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"interacts\"\n", - "required": "required", - "default": "interacts" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Interacts" - }, - "doc": "Properties of interacts edge\n", - "required": "optional" - } - ] - }, - { - "name": "Specific", - "doc": "Edge: specific (properties for \"specific\" edges connecting interactions with the phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeSpecific", - "doc": "Edge of type \"specific\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing interaction vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming phase vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"specific\"\n", - "required": "required", - "default": "specific" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Specific" - }, - "doc": "Properties of specific edge\n", - "required": "optional" - } - ] - }, - { - "name": "Kinetics", - "doc": "Edge: kinetics (properties for \"kinetics\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Generic order of kinetics for this mechanism in the phase\n", - "required": "optional" - } - ] - }, - { - "name": "EdgeKinetics", - "doc": "Edge of type \"interacts\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing kineticrate vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming phase vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"kinetics\"\n", - "required": "required", - "default": "kinetics" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Kinetics" - }, - "doc": "Properties of kinetics edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Kinspecies", - "doc": "Edge: kinetic link to species used in activity terms (properties for \"kinspecies\" edges)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "weight", - "typeId": "double", - "doc": "{ \"weight\": 1 } set to 1.0 for now\n", - "required": "req_out" - }, - { - "key": 2, - "name": "level", - "typeId": "i32", - "doc": "Level (of alternative or generated interaction)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "order", - "typeId": "double", - "doc": "Order (power at activity) for this mechanism relative to the species (substance or moiety)\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeKinspecies", - "doc": "Edge of type \"kinspecies\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing kineticrate vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"kinspecies\"\n", - "required": "required", - "default": "kinspecies" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Kinspecies" - }, - "doc": "Properties of kinspecies edge\n", - "required": "optional" - } - ] - }, - { - "name": "Component", - "doc": "Edge component (properties for phase end member) for components in phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "pc_type", - "typeId": "i32", - "doc": "Type of phase component - validated by enum class SubstanceClass in prop\n", - "required": "req_out", - "default": 0 - }, - { - "key": 2, - "name": "pc_conscale", - "typeId": "i32", - "doc": "Concentration scale used in this phase model of mixing\n", - "required": "req_out", - "default": 0 - }, - { - "key": 3, - "name": "pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this component in the phase e.g. Kielland ion radius\n", - "required": "optional", - "default": { - "name": "PCP" - } - }, - { - "key": 4, - "name": "pc_uptake", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional parameters for the uptake kinetics model (UUCM)\n", - "required": "req_out", - "default": { - "name": "UUCMP" - } - } - ] - }, - { - "name": "EdgeComponent", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"component\"\n", - "required": "required", - "default": "component" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of component edge\n", - "required": "optional" - } - ] - }, - { - "name": "SiteMoiety", - "doc": "Edge sitemoiety (properties for moiety) for phase with sublattice model of mixing\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "sm_type", - "typeId": "i32", - "doc": "Type of edge - validated by enum class SpeciesTypeRS\n", - "required": "req_out", - "default": 5 - }, - { - "key": 2, - "name": "pc_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Optional properties of this site moiety\n", - "required": "req_out", - "default": { - "name": "SMP" - } - }, - { - "key": 3, - "name": "pc_conscale", - "typeId": "i32", - "doc": "Concentration scale used in this phase model of mixing for this moiety\n", - "required": "req_out", - "default": 8 - }, - { - "key": 4, - "name": "site_index", - "typeId": "i16", - "doc": "Index of site (sublattice) to which this moiety is assigned\n", - "required": "optional", - "default": 0 - } - ] - }, - { - "name": "EdgeSiteMoiety", - "doc": "Edge of type \"component\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing reactionset vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming species vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"sitemoiety\"\n", - "required": "required", - "default": "sitemoiety" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Component" - }, - "doc": "Properties of sitemoiety edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Adds", - "doc": "Edge: Adds (linking to substance or composition formula)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "q", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "unit", - "typeId": "string", - "doc": "units of measurement for this quantity\n", - "required": "req_out" - } - ] - }, - { - "name": "EdgeAdds", - "doc": "Edge of type \"adds\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing Composition or Chemsystem (recipe) vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming substance or composition vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"adds\"\n", - "required": "required", - "default": "adds" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Adds" - }, - "doc": "Properties of adds edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Collects", - "doc": "Edge: Colllects (linking to phases)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "rank", - "typeId": "i32", - "required": "req_out" - } - ] - }, - { - "name": "EdgeCollects", - "doc": "Edge of type \"collects\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming Phase vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"collects\"\n", - "required": "required", - "default": "collects" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Collects" - }, - "doc": "Properties of collects edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Uses", - "doc": "Edge: Uses (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeUses", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"uses\"\n", - "required": "required", - "default": "uses" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Uses" - }, - "doc": "Properties of uses edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Belongs", - "doc": "Edge: Belongs (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeBelongs", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"belongs\"\n", - "required": "required", - "default": "belongs" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Belongs" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Yields", - "doc": "Edge: Yields (linking from recipe to speciation)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Iniguess", - "typeId": "string", - "required": "req_out" - }, - { - "key": 2, - "name": "Time", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeYields", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"yields\"\n", - "required": "required", - "default": "yields" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "Yields" - }, - "doc": "Properties of yields edge\n", - "required": "req_out" - } - ] - }, - { - "name": "EqState", - "doc": "Edge: EqState (linking to thermodataset)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "T", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "P", - "typeId": "double", - "required": "req_out" - }, - { - "key": 3, - "name": "V", - "typeId": "double", - "required": "req_out" - }, - { - "key": 4, - "name": "H", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "U", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "S", - "typeId": "double", - "required": "req_out" - } - ] - }, - { - "name": "EdgeEqState", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"EqState\"\n", - "required": "required", - "default": "eqstate" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EqState" - }, - "doc": "Properties of eqstate edge\n", - "required": "req_out" - } - ] - }, - { - "name": "MadeOf", - "doc": "Edge: MadeOf (linking recipe to recipe)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "required": "req_out" - } - ] - }, - { - "name": "EdgeMadeOf", - "doc": "Edge of type \"uses\" definition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this edge record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_type", - "typeId": "string", - "doc": "this must be always \"edge\"\n", - "required": "required", - "default": "edge" - }, - { - "key": 3, - "name": "_outV", - "typeId": "string", - "doc": "id of outgoing ChemSysDef vertex\n", - "required": "required" - }, - { - "key": 4, - "name": "_inV", - "typeId": "string", - "doc": "id of incoming thermodataset vertex\n", - "required": "required" - }, - { - "key": 5, - "name": "_label", - "typeId": "string", - "doc": "This label must be \"madeof\"\n", - "required": "required", - "default": "madeof" - }, - { - "key": 6, - "name": "properties", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "MadeOf" - }, - "doc": "Properties of belongs edge\n", - "required": "req_out" - } - ] - }, - { - "name": "Vertex", - "doc": "Generalized vertex\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "v_datasource", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexDataSource" - }, - "required": "optional" - }, - { - "key": 2, - "name": "v_element", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexElement" - }, - "required": "optional" - }, - { - "key": 3, - "name": "v_substance", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexSubstance" - }, - "required": "optional" - }, - { - "key": 4, - "name": "v_reaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReaction" - }, - "required": "optional" - }, - { - "key": 5, - "name": "v_reactionset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexReactionSet" - }, - "required": "optional" - }, - { - "key": 6, - "name": "v_thermodataset", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexThermoDataSet" - }, - "required": "optional" - }, - { - "key": 7, - "name": "v_interaction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexInteraction" - }, - "required": "optional" - }, - { - "key": 8, - "name": "v_kineticrate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexKineticRate" - }, - "required": "optional" - }, - { - "key": 9, - "name": "v_phase", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexPhase" - }, - "required": "optional" - }, - { - "key": 10, - "name": "v_composition", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexComposition" - }, - "required": "optional" - }, - { - "key": 11, - "name": "v_chemeqsysdef", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysDef" - }, - "required": "optional" - }, - { - "key": 12, - "name": "v_chemeqsysrecipe", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSysRecipe" - }, - "required": "optional" - }, - { - "key": 13, - "name": "v_chemeqspeciation", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "VertexChemEqSpeciation" - }, - "required": "optional" - } - ] - }, - { - "name": "Edge", - "doc": "Generalized edge\n", - "isException": false, - "isUnion": true, - "fields": [ - { - "key": 1, - "name": "e_citing", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCiting" - }, - "required": "optional" - }, - { - "key": 2, - "name": "e_inherits", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInherits" - }, - "required": "optional" - }, - { - "key": 3, - "name": "e_sstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSstate" - }, - "required": "optional" - }, - { - "key": 4, - "name": "e_takes", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeTakes" - }, - "required": "optional" - }, - { - "key": 5, - "name": "e_defines", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeDefines" - }, - "required": "optional" - }, - { - "key": 6, - "name": "e_master", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMaster" - }, - "required": "optional" - }, - { - "key": 7, - "name": "e_product", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProduct" - }, - "required": "optional" - }, - { - "key": 8, - "name": "e_prodreac", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeProdreac" - }, - "required": "optional" - }, - { - "key": 9, - "name": "e_combined", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCombined" - }, - "required": "optional" - }, - { - "key": 10, - "name": "e_basis", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBasis" - }, - "required": "optional" - }, - { - "key": 11, - "name": "e_pulls", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgePulls" - }, - "required": "optional" - }, - { - "key": 12, - "name": "e_involves", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInvolves" - }, - "required": "optional" - }, - { - "key": 13, - "name": "e_specific", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSpecific" - }, - "required": "optional" - }, - { - "key": 14, - "name": "e_interacts", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeInteracts" - }, - "required": "optional" - }, - { - "key": 15, - "name": "e_kinetics", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeKinetics" - }, - "required": "optional" - }, - { - "key": 16, - "name": "e_kinspecies", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeKinspecies" - }, - "required": "optional" - }, - { - "key": 17, - "name": "e_component", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeComponent" - }, - "required": "optional" - }, - { - "key": 18, - "name": "e_sitemoiety", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeSiteMoiety" - }, - "required": "optional" - }, - { - "key": 19, - "name": "e_adds", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeAdds" - }, - "required": "optional" - }, - { - "key": 20, - "name": "e_collects", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeCollects" - }, - "required": "optional" - }, - { - "key": 21, - "name": "e_uses", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeUses" - }, - "required": "optional" - }, - { - "key": 22, - "name": "e_belongs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeBelongs" - }, - "required": "optional" - }, - { - "key": 23, - "name": "e_yields", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeYields" - }, - "required": "optional" - }, - { - "key": 24, - "name": "e_eqstate", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeEqState" - }, - "required": "optional" - }, - { - "key": 25, - "name": "e_madeof", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "EdgeMadeOf" - }, - "required": "optional" - } - ] - }, - { - "name": "GraphData", - "doc": "Generalized graph data (file)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "mode", - "typeId": "string", - "doc": "Mode of rendering NORMAL [ | EXTENDED | COMPACT ]\n", - "required": "req_out", - "default": "NORMAL" - }, - { - "key": 2, - "name": "vertices", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Vertex" - } - }, - "doc": "List of vertices (documents), can be empty (followed by only graph edges)\n", - "required": "req_out" - }, - { - "key": 3, - "name": "edges", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "union", - "elemType": { - "typeId": "union", - "class": "Edge" - } - }, - "doc": "list of edges (graph links), can be empty for a non-graph data (with only documents)\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/phase.schema.json b/Resources/data/schemas/phase.schema.json deleted file mode 100644 index 8dd51017..00000000 --- a/Resources/data/schemas/phase.schema.json +++ /dev/null @@ -1,534 +0,0 @@ -{ - "name": "phase", - "doc": "Apache Thrift IDL definition for the phase service interface\n", - "namespaces": { - "*": "phase" - }, - "includes": [ -"prop", -"element", -"substance", -"interaction", -"mixingmodel", -"kineticrate", -"kineticmodel" - ], - "enums": [ - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Phase", - "doc": "Description of (thermodynamic) phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "class": "SourceTDB", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB - do we need it or thermodataset is enough?\n", - "required": "required" - }, - { - "key": 3, - "name": "thermodataset", - "typeId": "string", - "doc": "Used thermodataset symbol (also phaseinvolves link)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name comment of the phase (e.g. \"aqueous electrolyte Davies model\")\n", - "required": "req_out" - }, - { - "key": 5, - "name": "aggregate_state", - "class": "AggregateState", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Aggregate state of this phase: enum validated with class AggregateState\n", - "required": "req_out" - }, - { - "key": 6, - "name": "mixmod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Model of mixing - validate using class MixModel in interaction\n", - "class": "MixModel", - "required": "req_out", - "default": { - "0": "M_PURE" - } - }, - { - "key": 7, - "name": "kinratemod", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Kinetic rate model - validate using class RateModel in kineticrate\n", - "class": "RateModel", - "required": "req_out", - "default": { - "0": "KIN_INSTANT" - } - }, - { - "key": 11, - "name": "associatedProperties", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "list of possile asociated indirect properties which are calculated using an expression\n", - "required": "req_out" - }, - { - "key": 13, - "name": "associatedPropertiesExpressions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "expression, lua script for calculating property values (e.g. molar ratio of element in phase, mChainL, Rd); same order as in associatedProperties\n", - "required": "req_out" - }, - { - "key": 15, - "name": "SpecSurfaceArea", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Specific surface area of (carrier) phase\n", - "required": "req_out" - }, - { - "key": 16, - "name": "SpecPoreVolume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: Specific pore volume of (carrier) phase, m3\/g (default: 0)\n", - "required": "req_out" - }, - { - "key": 17, - "name": "PermSurfChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent surface charge density (eq\/m2), default: 0\n", - "required": "req_out" - }, - { - "key": 18, - "name": "PermVolumeChargeDensity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: permanent Donnan volume charge density (eq\/m3), default: 0\n", - "required": "req_out" - }, - { - "key": 19, - "name": "IonExchangeCapacity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "new: ion exchange capacity (eg\/g), default: 0\n", - "required": "req_out" - }, - { - "key": 22, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Set of elements (IComps) represented in all components of the phase\n", - "required": "req_out" - }, - { - "key": 24, - "name": "substances", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Set of substances (components, end members) of the phase\n", - "required": "req_out" - }, - { - "key": 25, - "name": "Ncomps", - "typeId": "i32", - "doc": "Number of phase components incl solvents\n", - "required": "req_out", - "default": 1 - }, - { - "key": 27, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 28, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 29, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 30, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - }, - { - "key": 2001, - "name": "temp_import", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Field for storing temporary values needed during import script\n", - "required": "optional" - } - ] - }, - { - "name": "Phases", - "doc": "Definition of an array of phases\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "phases", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Phase" - } - }, - "doc": "List of chemical thermodynamic phases\n", - "required": "req_out" - } - ] - }, - { - "name": "PhaseInfo", - "doc": "Short description of phase (for using in ChemSysDef etc.)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "unique name\/ID of this phase (e.g. \"bentpw\")\n", - "required": "required" - }, - { - "key": 2, - "name": "aggregate_state", - "typeId": "i32", - "doc": "Aggregate state of this phase: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 3, - "name": "mixmod", - "typeId": "i32", - "doc": "Model of mixing - validate using class MixModel in interaction\n", - "class": "MixModel", - "required": "req_out" - }, - { - "key": 4, - "name": "kinratemod", - "typeId": "i32", - "doc": "Kinetic rate model - validate using class RateModel in kineticrate\n", - "class": "RateModel", - "required": "req_out" - }, - { - "key": 5, - "name": "Ncomps", - "typeId": "i32", - "doc": "Number of phase components incl solvents\n", - "required": "req_out" - } - ] - }, - { - "name": "pcdata", - "doc": "Data extracted from a substance connected to the phase via components edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "units", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "formula", - "typeId": "string", - "required": "optional" - }, - { - "key": 6, - "name": "subsx", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "psmdata", - "doc": "Data extracted from a substance\/moiety connected to the phase via sitemoieties edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "siteid", - "typeId": "string", - "required": "req_out" - }, - { - "key": 3, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 4, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 5, - "name": "moix", - "typeId": "i32", - "required": "optional" - } - ] - }, - { - "name": "phasedata", - "doc": "Work structure keeping the data to assemble\/check\/calculate the phase\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelems", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 2, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 3, - "name": "Ncomps", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 4, - "name": "ctype", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 5, - "name": "comps", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "pcdata" - } - }, - "required": "req_out" - }, - { - "key": 6, - "name": "Nsites", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 7, - "name": "sites", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "required": "req_out" - }, - { - "key": 8, - "name": "smult", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "required": "req_out" - }, - { - "key": 9, - "name": "Nsmois", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 10, - "name": "smois", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "psmdata" - } - }, - "required": "req_out" - }, - { - "key": 21, - "name": "computed", - "typeId": "bool", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/prop.schema.json b/Resources/data/schemas/prop.schema.json deleted file mode 100644 index 0ba21668..00000000 --- a/Resources/data/schemas/prop.schema.json +++ /dev/null @@ -1,1163 +0,0 @@ -{ - "name": "prop", - "doc": "Apache Thrift IDL definition for the properties service interface\n", - "namespaces": { - "*": "prop" - }, - "includes": [ - ], - "enums": [ - { - "name": "ValueStatus", - "doc": "Current status of value(s)\n", - "members": [ - { - "name": "EMPTY", - "value": 0, - "doc": "No value provided\n" - }, - { - "name": "ENTERED", - "value": 1, - "doc": "Value entered\n" - }, - { - "name": "TOCALCULATE", - "value": 2, - "doc": "Value to be calculated\n" - }, - { - "name": "CALCULATED", - "value": 3, - "doc": "Value calculated\n" - }, - { - "name": "IMPORTED", - "value": 4, - "doc": "Value imported from external sources\n" - } - ] - }, - { - "name": "ErrorDistribution", - "doc": "Type of statistical distribution of errors\n", - "members": [ - { - "name": "NORMAL", - "value": 0, - "doc": "Normal error distribution\n" - }, - { - "name": "LOGNORMAL", - "value": 1, - "doc": "Lognormal error distribution\n" - }, - { - "name": "PARETO", - "value": 2, - "doc": "Pareto error distribution\n" - }, - { - "name": "UNIFORM", - "value": 3, - "doc": "Uniform error distribution\n" - }, - { - "name": "OTHER", - "value": 101, - "doc": "Other error distribution\n" - } - ] - }, - { - "name": "MeasurementUnits", - "doc": "Amount or concentration units for parts of compositions (SI units) - not used so far\n", - "members": [ - { - "name": "U_MOLAMOUNT", - "value": 0, - "doc": "Amount in moles\n" - }, - { - "name": "U_MOLFRACTION", - "value": 1, - "doc": "Mole fraction - needs total amount of moles Moles\n" - }, - { - "name": "U_PARTIALPRESSURE", - "value": 2, - "doc": "Partial pressure in Pa - needs total pressure Ptotal and total moles Moles\n" - }, - { - "name": "U_MOLALITY", - "value": 3, - "doc": "Molality in mol per kg - needs mass of water-solvent Mwater\n" - }, - { - "name": "U_MOLARITY", - "value": 4, - "doc": "Molarity in mol per dm3 - needs total volume of aqueous phase Vaqtotal\n" - }, - { - "name": "U_MASS", - "value": 5, - "doc": "Mass in kg\n" - }, - { - "name": "U_MASSFRACTION", - "value": 6, - "doc": "Mass fraction - needs total mass Mass\n" - }, - { - "name": "U_LENGTH", - "value": 7, - "doc": "Length in m\n" - }, - { - "name": "U_AREA", - "value": 8, - "doc": "Area in m2\n" - }, - { - "name": "U_VOLUME", - "value": 9, - "doc": "Volume in m3\n" - }, - { - "name": "U_SURFACEDENSITY", - "value": 10, - "doc": "Surface density in mol per m2 - needs total surface area SurfArea\n" - }, - { - "name": "U_SURFACEFRACTION", - "value": 11, - "doc": "Surface fraction - needs total amount of surface (site) species SurfMoles or SurfMolal\n" - }, - { - "name": "U_SPECIFICSURFACEAREA_MASS", - "value": 12, - "doc": "specific surface area per unit mass in m2 per kg - needs total mass Mass\n" - }, - { - "name": "U_SPECIFICSURFACEAREA_VOLUME", - "value": 13, - "doc": "specific surface area per unit volume in m2 per dm3 - needs total volume Volume\n" - }, - { - "name": "U_OTHER", - "value": 101, - "doc": "Other type of measurement unit\n" - } - ] - }, - { - "name": "ConcentrationScale", - "doc": "Concentration scales for substances (dependent components)\n", - "members": [ - { - "name": "CS_UNITY", - "value": 0, - "doc": "Unity mole fraction concentration in pure phase\n" - }, - { - "name": "CS_MOLFRACTION", - "value": 1, - "doc": "Mole fraction concentration\n" - }, - { - "name": "CS_PARTIALPRESSURE", - "value": 2, - "doc": "Partial pressure\n" - }, - { - "name": "CS_MOLALITY", - "value": 3, - "doc": "Molality - moles per 1 kg of (water) solvent\n" - }, - { - "name": "CS_MOLARITY", - "value": 4, - "doc": "Molarity - moles per 1 dm3 of aqueous electrolyte\n" - }, - { - "name": "CS_MASSFRACTION", - "value": 5, - "doc": "Mass fraction\n" - }, - { - "name": "CS_SURFACEFRACTION", - "value": 6, - "doc": "Surface (mole) fraction concentration\n" - }, - { - "name": "CS_SURFACEDENSITY", - "value": 7, - "doc": "Surface density in moles per m2\n" - }, - { - "name": "CS_SITEFRACTION", - "value": 8, - "doc": "Moiety site fraction concentration\n" - }, - { - "name": "CS_OTHER", - "value": 101, - "doc": "Other concentration scales\n" - } - ] - }, - { - "name": "SubstanceClass", - "doc": "Classes (types) of substances (dependent components)\n", - "members": [ - { - "name": "SC_COMPONENT", - "value": 0, - "doc": "Component of a condensed phase\n" - }, - { - "name": "SC_GASFLUID", - "value": 1, - "doc": "Component of gaseous fluid\n" - }, - { - "name": "SC_AQSOLUTE", - "value": 2, - "doc": "Aqueous solute (species in aqueous electrolyte phase)\n" - }, - { - "name": "SC_AQSOLVENT", - "value": 3, - "doc": "Solvent in aqueous electrolyte phase\n" - }, - { - "name": "SC_SURFSPECIES", - "value": 4, - "doc": "Surface (adsorption) species\n" - }, - { - "name": "SC_SITEMOIETY", - "value": 5, - "doc": "Site moiety in a sublattice (solid) solution\n" - }, - { - "name": "SC_PURE", - "value": 6, - "doc": "Component of pure condenced phase phase (pure substance)\n" - }, - { - "name": "SC_OTHER", - "value": 101, - "doc": "Other type of component\n" - } - ] - }, - { - "name": "AggregateState", - "doc": "Standard phase aggregate state (for elements, substances, phases)\n", - "members": [ - { - "name": "AS_GAS", - "value": 0, - "doc": "Gaseous aggregate state\n" - }, - { - "name": "AS_LIQUID", - "value": 1, - "doc": "Condensed liquid aggregate state\n" - }, - { - "name": "AS_GLASS", - "value": 2, - "doc": "Glass state\n" - }, - { - "name": "AS_CRYSTAL", - "value": 3, - "doc": "Crystalline solid aggregate state\n" - }, - { - "name": "AS_AQUEOUS", - "value": 4, - "doc": "Aqueous electrolyte\n" - }, - { - "name": "AS_SURFACE", - "value": 5, - "doc": "Surface layer\n" - }, - { - "name": "AS_IONEX", - "value": 6, - "doc": "Ion exchange (Donnan etc.)\n" - }, - { - "name": "AS_OTHER", - "value": 7, - "doc": "Other states\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "Item", - "doc": "Definition of (numerical) property item and array data for thermodynamic database\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "values", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Data values - must always be set (to 0 if status = EMPTY)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "status", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "map", - "elemType": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - } - }, - "doc": "Status of values (ENTERED if edited etc.): enum validate with class ValueStatus\n", - "class": "ValueStatus", - "required": "optional" - }, - { - "key": 3, - "name": "errors", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Errors (statistical confidence intervals)\n", - "required": "optional" - }, - { - "key": 4, - "name": "errortypes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "map", - "elemType": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - } - }, - "doc": "Type of statistical distribution of errors: enum validate with class ErrorDistribution\n", - "class": "ErrorDistribution", - "required": "optional" - }, - { - "key": 5, - "name": "units", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Units of measurement, default - unscaled SI units; to be parsed using Units class code\n", - "class": "MeasurementUnits", - "required": "optional" - }, - { - "key": 6, - "name": "names", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Short name for each coefficient in values\n", - "required": "optional" - }, - { - "key": 7, - "name": "list_size", - "typeId": "i32", - "doc": "Number of coefficients in values\n", - "required": "optional" - }, - { - "key": 8, - "name": "name", - "typeId": "string", - "doc": "Unique short name for the whole list such as IP\n", - "required": "optional" - }, - { - "key": 9, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Shortnames of datasource database objects\n", - "required": "optional" - }, - { - "key": 10, - "name": "comment", - "typeId": "string", - "doc": "Explanatory comment e.g. confidence interval level\n", - "required": "optional" - } - ] - }, - { - "name": "TimeStamp", - "doc": "Timestamp\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "year", - "typeId": "i16", - "doc": "Year\n", - "required": "req_out" - }, - { - "key": 2, - "name": "month", - "typeId": "i16", - "doc": "Month\n", - "required": "req_out" - }, - { - "key": 3, - "name": "day", - "typeId": "i16", - "doc": "Day\n", - "required": "req_out" - }, - { - "key": 4, - "name": "hour", - "typeId": "i16", - "doc": "Hour\n", - "required": "req_out" - }, - { - "key": 5, - "name": "minute", - "typeId": "i16", - "doc": "Minute\n", - "required": "req_out" - }, - { - "key": 6, - "name": "second", - "typeId": "i16", - "doc": "Second\n", - "required": "req_out" - } - ] - }, - { - "name": "LimitsTP", - "doc": "Limits for pressure and temeprature intervals (of data or method applicability)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "range", - "typeId": "bool", - "doc": "Range applicability: false means soft\/extrapolatable; true means hard\/not extrapolatable\n", - "required": "req_out", - "default": 0 - }, - { - "key": 2, - "name": "lowerP", - "typeId": "double", - "doc": "Lower pressure limit - default 0.1 Pa\n", - "required": "req_out", - "default": 0.1 - }, - { - "key": 3, - "name": "lowerT", - "typeId": "double", - "doc": "Lower temperature limit - default 273.15 K\n", - "required": "req_out", - "default": 273.15 - }, - { - "key": 4, - "name": "upperP", - "typeId": "double", - "doc": "Upper pressure limit - default 1 GPa\n", - "required": "req_out", - "default": 1000000000 - }, - { - "key": 5, - "name": "upperT", - "typeId": "double", - "doc": "Upper temperature limit - default 1273.15 K\n", - "required": "req_out", - "default": 1273.15 - } - ] - }, - { - "name": "PropertiesPT", - "doc": "Values of properties for a P,T pair\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "P", - "typeId": "double", - "doc": "Current pressure P\n", - "required": "req_out" - }, - { - "key": 2, - "name": "T", - "typeId": "double", - "doc": "Current temperature T\n", - "required": "req_out" - }, - { - "key": 3, - "name": "values", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "One or more property values\n", - "required": "req_out" - } - ] - }, - { - "name": "PropertiesPTArray", - "doc": "Array of property data for several P,T pairs\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "pptv", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "PropertiesPT" - } - }, - "doc": "property P,T values (data array)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "status", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "i32" - }, - "doc": "P,T pair property data status (ENTERED if edited etc.): enum validated with class ValueStatus\n", - "class": "ValueStatus", - "required": "optional" - }, - { - "key": 3, - "name": "errors", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Errors (statistical confidence intervals)\n", - "required": "optional" - }, - { - "key": 4, - "name": "errortypes", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "map", - "elemType": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - } - }, - "doc": "Type of statistical distribution of errors: enum validated with class ErrorDistribution\n", - "class": "ErrorDistribution", - "required": "optional" - }, - { - "key": 5, - "name": "units", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Units of measurement: to be parsed using Units class code from ThermoFun\n", - "required": "optional" - }, - { - "key": 6, - "name": "names", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "Short names for each property in PropertiesPT values\n", - "required": "optional" - }, - { - "key": 7, - "name": "sizePT", - "typeId": "i32", - "doc": "Number of properties per P,T pair\n", - "required": "optional" - }, - { - "key": 8, - "name": "list_size", - "typeId": "i32", - "doc": "Number of values in a P,T pair data\n", - "required": "optional" - }, - { - "key": 9, - "name": "name", - "typeId": "string", - "doc": "Unique short name for the whole list such as G0PT\n", - "required": "optional" - }, - { - "key": 10, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Symbols of datasource database objects\n", - "required": "optional" - }, - { - "key": 11, - "name": "comment", - "typeId": "string", - "doc": "Explanatory comment\n", - "required": "optional" - }, - { - "key": 12, - "name": "limits", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "LimitsTP" - }, - "doc": "TP limits of applicability\n", - "required": "req_out" - } - ] - }, - { - "name": "ScalingValues", - "doc": "Input scaling values for various concentration scales, with units of measurement\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "MolesTotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total moles for scaling of mole fractions etc.\n", - "required": "req_out", - "default": { - "1": "mol" - } - }, - { - "key": 2, - "name": "PTotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total pressure for scaling partial pressures\n", - "required": "req_out", - "default": { - "0.1": "MPa" - } - }, - { - "key": 3, - "name": "MWater", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total mass of water for scaling of molalities\n", - "required": "req_out", - "default": { - "1": "kg" - } - }, - { - "key": 4, - "name": "VaqTotal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total volume of aqueous solution for scaling of molarities\n", - "required": "req_out", - "default": { - "0.001": "m^3" - } - }, - { - "key": 5, - "name": "Mass", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total mass for scaling of mass%, wt%, mass fractions\n", - "required": "req_out", - "default": { - "1": "kg" - } - }, - { - "key": 6, - "name": "SurfMoles", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total amount of surface sites for scaling of surface site fractions\n", - "required": "req_out", - "default": { - "0.001": "mol" - } - }, - { - "key": 7, - "name": "SurfMolal", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total molality of surface sites for scaling surface fractions\n", - "required": "req_out", - "default": { - "0.001": "molal" - } - }, - { - "key": 8, - "name": "SurfArea", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "double", - "valueTypeId": "string" - }, - "doc": "Total surface area for scaling surface area fractions\n", - "required": "req_out", - "default": { - "1": "m^2" - } - } - ] - }, - { - "name": "TDSProperties", - "doc": "Thermodynamic properties at equilibrium state of phase (false) or whole system (true)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "TDPtype", - "typeId": "bool", - "doc": "Type of data: phase (false) or whole system (true)\n", - "required": "req_out", - "default": 0 - }, - { - "key": 2, - "name": "aggrState", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "required": "req_out", - "default": { - "7": "AS_OTHER" - } - }, - { - "key": 3, - "name": "conScale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Concentration scale (for phase species), C_UNITY for the whole system\n", - "required": "req_out", - "default": { - "0": "CS_UNITY" - } - }, - { - "key": 11, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of symbols of elements (from chemsysdef)\n", - "required": "req_out" - }, - { - "key": 12, - "name": "nel", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of bulk elemental composition in moles of elements\n", - "required": "req_out" - }, - { - "key": 13, - "name": "mbrel", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Mass balance residuals for elements\n", - "required": "req_out" - }, - { - "key": 14, - "name": "uel", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Chemical potentials of elements\n", - "required": "req_out" - }, - { - "key": 21, - "name": "species", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of symbols of components (species)\n", - "required": "req_out" - }, - { - "key": 22, - "name": "nsp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of amounts of species in moles\n", - "required": "req_out" - }, - { - "key": 23, - "name": "asp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of activities of chemical species\n", - "required": "req_out" - }, - { - "key": 24, - "name": "csp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of concentrations of chemical species\n", - "required": "req_out" - }, - { - "key": 25, - "name": "gsp", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "List of activity coefficients of chemical species\n", - "required": "req_out" - }, - { - "key": 31, - "name": "Amount", - "typeId": "double", - "doc": "Total amount in mol\n", - "required": "req_out" - }, - { - "key": 32, - "name": "Mass", - "typeId": "double", - "doc": "Mass in kg\n", - "required": "req_out" - }, - { - "key": 33, - "name": "Volume", - "typeId": "double", - "doc": "Volume, m^3\n", - "required": "req_out" - }, - { - "key": 34, - "name": "GibbsEnergy", - "typeId": "double", - "doc": "Total Gibbs energy, J\n", - "required": "req_out" - }, - { - "key": 35, - "name": "HelmholtzEnergy", - "typeId": "double", - "doc": "Total Gibbs energy, J\n", - "required": "req_out" - }, - { - "key": 36, - "name": "InternalEnergy", - "typeId": "double", - "doc": "Internal energy, J\n", - "required": "req_out" - }, - { - "key": 37, - "name": "Enthalpy", - "typeId": "double", - "doc": "Enthalpy, J\n", - "required": "req_out" - }, - { - "key": 38, - "name": "Entropy", - "typeId": "double", - "doc": "Entropy, J\/K\n", - "required": "req_out" - }, - { - "key": 39, - "name": "HeatCapacity", - "typeId": "double", - "doc": "Heat capacity J\/K\n", - "required": "req_out" - }, - { - "key": 40, - "name": "SI", - "typeId": "double", - "doc": "Stability index (phase) or GEM convergence criterion (system)\n", - "required": "req_out" - }, - { - "key": 41, - "name": "Charge", - "typeId": "double", - "doc": "Total charge\n", - "required": "req_out" - }, - { - "key": 43, - "name": "VolumeEx", - "typeId": "double", - "doc": "Excess volume of mixing, m3\/mol\n", - "required": "req_out" - }, - { - "key": 44, - "name": "GibbsEnergyEx", - "typeId": "double", - "doc": "Excess Gibbs energy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 47, - "name": "EnthalpyEx", - "typeId": "double", - "doc": "Enthalpy, J\/mol\n", - "required": "req_out" - }, - { - "key": 48, - "name": "EntropyEx", - "typeId": "double", - "doc": "Entropy, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 53, - "name": "VolumeId", - "typeId": "double", - "doc": "Volume of ideal mixing, m^3\/mol\n", - "required": "req_out" - }, - { - "key": 54, - "name": "GibbsEnergyId", - "typeId": "double", - "doc": "Gibbs energy of ideal mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 57, - "name": "EnthalpyId", - "typeId": "double", - "doc": "Enthalpy of ideal mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 58, - "name": "EntropyId", - "typeId": "double", - "doc": "Entropy of ideal mixing, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 63, - "name": "VolumeMix", - "typeId": "double", - "doc": "Volume of mixing, m^3\/mol\n", - "required": "req_out" - }, - { - "key": 64, - "name": "GibbsEnergyMix", - "typeId": "double", - "doc": "Gibbs energy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 67, - "name": "EnthalpyMix", - "typeId": "double", - "doc": "Enthalpy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 68, - "name": "EntropyMix", - "typeId": "double", - "doc": "Entropy of mixing, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 73, - "name": "VolumeRef", - "typeId": "double", - "doc": "Reference volume of mixing, m^3\/mol\n", - "required": "req_out" - }, - { - "key": 74, - "name": "GibbsEnergyRef", - "typeId": "double", - "doc": "Reference Gibbs energy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 77, - "name": "EnthalpyRef", - "typeId": "double", - "doc": "Reference enthalpy of mixing, J\/mol\n", - "required": "req_out" - }, - { - "key": 78, - "name": "EntropyRef", - "typeId": "double", - "doc": "Reference entropy of mixing, J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 79, - "name": "HeatCapacityRef", - "typeId": "double", - "doc": "Reference heat capacity of mixing J\/K\/mol\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/query.schema.json b/Resources/data/schemas/query.schema.json deleted file mode 100644 index 5ac0e93c..00000000 --- a/Resources/data/schemas/query.schema.json +++ /dev/null @@ -1,180 +0,0 @@ -{ - "name": "query", - "doc": "Apache Thrift IDL definition for the query service interface\n", - "namespaces": { - "*": "query" - }, - "includes": [ - ], - "enums": [ - { - "name": "QueryStyle", - "doc": "Classes of query style\n", - "members": [ - { - "name": "QUndef", - "value": -1, - "doc": "Undefined query\n" - }, - { - "name": "QTemplate", - "value": 0, - "doc": "Fields template query\n" - }, - { - "name": "QAll", - "value": 1, - "doc": "Select all records\n" - }, - { - "name": "QEdgesFrom", - "value": 2, - "doc": "Select outgoing edges\n" - }, - { - "name": "QEdgesTo", - "value": 3, - "doc": "Select incoming edges\n" - }, - { - "name": "QEdgesAll", - "value": 5, - "doc": "Select edges by query\n" - }, - { - "name": "QAQL", - "value": 6, - "doc": "AQL-style query\n" - }, - { - "name": "QEJDB", - "value": 7, - "doc": "EJDB-style query\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ConditionData", - "doc": "Struct for query condition\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "style", - "typeId": "i32", - "doc": "query style\n", - "required": "required" - }, - { - "key": 2, - "name": "find", - "typeId": "string", - "doc": "query string\n", - "required": "req_out" - }, - { - "key": 3, - "name": "bind", - "typeId": "string", - "doc": "bind values string\n", - "required": "req_out" - }, - { - "key": 4, - "name": "fields", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "string" - }, - "doc": "return fields map\n", - "required": "req_out" - } - ] - }, - { - "name": "Query", - "doc": "description of query record\n", - "isException": false, - "isUnion": false, - "to_select": [ "4", "5", "6.1", "1" ], - "to_key": [ "4" ], - "fields": [ - { - "key": 1, - "name": "_id", - "typeId": "string", - "doc": "id of this query record or 0 if unknown\n", - "required": "required" - }, - { - "key": 2, - "name": "_key", - "typeId": "string", - "doc": "ID of this record within the impex collection (part of _id)\n", - "required": "required" - }, - { - "key": 3, - "name": "_rev", - "typeId": "string", - "doc": "Code of revision (changed by the system at every update)\n", - "required": "required" - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "short name of query (used as key field)\n", - "required": "required" - }, - { - "key": 5, - "name": "comment", - "typeId": "string", - "doc": "description of query\n", - "required": "req_out" - }, - { - "key": 6, - "name": "condition", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "ConditionData" - }, - "doc": "query filter condtition\n", - "required": "required" - }, - { - "key": 7, - "name": "collect", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "list of fields to collect\n", - "required": "required" - }, - { - "key": 8, - "name": "qschema", - "typeId": "string", - "doc": "query for schema\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/reaction.schema.json b/Resources/data/schemas/reaction.schema.json deleted file mode 100644 index 81a9b931..00000000 --- a/Resources/data/schemas/reaction.schema.json +++ /dev/null @@ -1,803 +0,0 @@ -{ - "name": "reaction", - "doc": "Apache Thrift IDL definition for the reaction service interface\n", - "namespaces": { - "*": "reaction" - }, - "includes": [ -"prop", -"element", -"substance" - ], - "enums": [ - { - "name": "ReactionType", - "doc": "Classes (types) of reactions\n", - "members": [ - { - "name": "RE_TRIVIAL", - "value": 0, - "doc": "Trivial reaction for calculation of reaction effects\n" - }, - { - "name": "FE_FORMATION", - "value": 1, - "doc": "Formation reaction of a product from master species\n" - }, - { - "name": "RE_DISSOLUTION", - "value": 2, - "doc": "Dissolution reaction for a mineral (end member) or gas in\n" - }, - { - "name": "RE_EVAPORATION", - "value": 3, - "doc": "Dissolution reaction for mineral\/liquid in gas\n" - }, - { - "name": "RE_ELTRANSFER", - "value": 4, - "doc": "Redox reaction (electron transfer)\n" - }, - { - "name": "RE_ISOELECTRIC", - "value": 5, - "doc": "Isoelectric reaction\n" - }, - { - "name": "RE_ISOCOULOMBIC", - "value": 6, - "doc": "Isocoulombic reaction\n" - }, - { - "name": "RE_IONEXCHANGE", - "value": 7, - "doc": "Ion exchange reaction\n" - }, - { - "name": "RE_OTHER", - "value": 101, - "doc": "Other type of reaction\n" - } - ] - }, - { - "name": "ReactionTPMethodType", - "members": [ - { - "name": "logk_fpt_function", - "value": 0, - "doc": "calculation of logK of reactions as they depend functionally on P and T; ReacDC\n" - }, - { - "name": "adsor_ion_exchange", - "value": 1, - "doc": "calculations via adsorption or ion exchange constants, using LFER correlations; ReacDC (reserved)\n" - }, - { - "name": "iso_compounds_grichuk88", - "value": 2, - "doc": "calculation of parameters for isotopic forms of compounds (Grichuk, 1988)\n" - }, - { - "name": "logk_nordstrom_munoz88", - "value": 3, - "doc": "calculation from empirical function logK=f(T) (Nordstrom and Munoz, 1988); ReacDC only\n" - }, - { - "name": "logk_1_term_extrap0", - "value": 4, - "doc": "one-term extrapolation assuming dHr=0 and logK=const; ReacDC\n" - }, - { - "name": "logk_1_term_extrap1", - "value": 5, - "doc": "one-term extrapolation assuming dGr=const (Gu et al., 1994); ReacDC\n" - }, - { - "name": "logk_2_term_extrap", - "value": 6, - "doc": "two-term extrapolation; ReacDC only\n" - }, - { - "name": "logk_3_term_extrap", - "value": 7, - "doc": "three-term extrapolation assuming dCpr=const; ReacDC\n" - }, - { - "name": "logk_lagrange_interp", - "value": 8, - "doc": "Lagrange polynomial interpolation over logK(TP) array; ReacDC\n" - }, - { - "name": "logk_marshall_frank78", - "value": 9, - "doc": "calculation of logK=f(T,P) from density equation (Marshall and Franck, 1978); ReacDC\n" - }, - { - "name": "solute_eos_ryzhenko_gems", - "value": 10, - "doc": "calculation of logK=f(T,P) with modified Ryzhenko-Bryzgalin model\n" - }, - { - "name": "dr_heat_capacity_ft", - "value": 11, - "doc": "calculation of reaction properties from empirical from 5-term Cp(T); ReacDC\n" - }, - { - "name": "dr_volume_fpt", - "value": 12, - "doc": "calculation of reaction properties from empirical V(P,T); ReacDC\n" - }, - { - "name": "dr_volume_constant", - "value": 13, - "doc": "reaction molar volume constant at references T and P\n" - } - ] - }, - { - "name": "ReactionComponentType", - "doc": "Classes (types) of reaction components\n", - "members": [ - { - "name": "RC_REACTANT", - "value": 0, - "doc": "Component properties available\n" - }, - { - "name": "RC_PRODUCT", - "value": 1, - "doc": "Component properties to be defined via this reaction properties\n" - }, - { - "name": "RC_CATALYST", - "value": 2, - "doc": "Catalyzes the reaction but is not consumed in it\n" - }, - { - "name": "RC_OTHER", - "value": 3, - "doc": "Other type of reaction component\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "ReactionTPMethodData", - "doc": "Data structure describing method codes and data for computing P,T corrections to standard properties of reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "method", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method type - validate with class SubstanceEoSMethodType\n", - "class": "ReactionTPMethodType", - "required": "req_out" - }, - { - "key": 2, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "TP limits of applicability\n", - "required": "req_out" - }, - { - "key": 3, - "name": "logk_pt_values", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.PropertiesPTArray" - }, - "doc": "Interpolation array for logK(P,T) values\n", - "required": "optional" - }, - { - "key": 11, - "name": "logk_ft_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of logK(T) function per mole a0 to a6 \"logKTc\"\n", - "required": "optional" - }, - { - "key": 12, - "name": "dr_heat_capacity_ft_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Cp0(T) function per mole \"drCpTc\"\n", - "required": "optional" - }, - { - "key": 13, - "name": "dr_volume_fpt_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of V0(T,P) function per mole \"drVpTc\"\n", - "required": "optional" - }, - { - "key": 14, - "name": "dr_ryzhenko_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Ryzhenko-Bryzgalin model \"drRBc\n", - "required": "optional" - }, - { - "key": 15, - "name": "dr_marshall_franck_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Marshall-Franck density (MFD) model\n", - "required": "optional" - }, - { - "key": 19, - "name": "isotop_lna_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coeffs of 1000ln(alpha) = f(T) equation a0 to a4\n", - "required": "optional" - }, - { - "key": 20, - "name": "isotop_counter_fraction", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Mole fraction of counter-isotope in natural mixture (for isotopes)\n", - "required": "optional" - } - ] - }, - { - "name": "Reaction", - "doc": "Description of a reaction between substances\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this reaction (e.g. product species name)\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the reaction (for superimposed IC or LMA reaction sets)\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "equation", - "typeId": "string", - "doc": "Equation of the reaction (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "name", - "typeId": "string", - "doc": "Name of the reaction (comment, not compulsory)\n", - "required": "req_out" - }, - { - "key": 6, - "name": "reactyp", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type (class) of reaction: enum validated with class ReactionType\n", - "class": "ReactionType", - "required": "req_out", - "default": { - "0": "RE_TRIVIAL" - } - }, - { - "key": 7, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature for standard state (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 8, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar = 10^5 Pa, sometimes 1.013 bar = 1 atm\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 9, - "name": "logKr", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard equilibrium constant \"logK0\" (set in log10 units)\n", - "required": "req_out" - }, - { - "key": 10, - "name": "drsm_volume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard volume effect per mole \"drV0\" m3\/mol\n", - "required": "req_out" - }, - { - "key": 11, - "name": "drsm_gibbs_energy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard Gibbs energy effect per mole \"drGO\" J\/mol\n", - "required": "req_out" - }, - { - "key": 12, - "name": "drsm_enthalpy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard enthalpy effect per mole \"drH0\" J\/mol\n", - "required": "req_out" - }, - { - "key": 13, - "name": "drsm_entropy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard entropy effect of reaction \"drS0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 14, - "name": "drsm_heat_capacity_p", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard heat capacity effect per mole \"drCp0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 21, - "name": "TPMethods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ReactionTPMethodData" - } - }, - "doc": "One or more method codes and data for computing P,T corrections to standard properties\n", - "required": "req_out" - }, - { - "key": 22, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 25, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 26, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 27, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp (\n", - "required": "optional" - }, - { - "key": 28, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "Information on elements present in the reaction\n", - "required": "req_out" - } - ] - }, - { - "name": "Reactions", - "doc": "Definition of an array of reactions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "reactions", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Reaction" - } - }, - "doc": "List of reactions\n", - "required": "req_out" - } - ] - }, - { - "name": "ReactionComponentData", - "doc": "Data for processing reactions; properties from a substance connected to the reaction via takes edges\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "SC", - "typeId": "double", - "required": "req_out" - }, - { - "key": 2, - "name": "mV0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 3, - "name": "mG0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 4, - "name": "mH0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "mS0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "mCp0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 7, - "name": "fCharge", - "typeId": "double", - "required": "req_out" - }, - { - "key": 9, - "name": "rct", - "typeId": "i32", - "doc": "Type of reaction component: enum validated with class ReactionComponentType\n", - "required": "req_out" - }, - { - "key": 10, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 11, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 12, - "name": "formula", - "typeId": "string", - "required": "optional" - } - ] - }, - { - "name": "ReactionData", - "doc": "Work structure keeping the data to check\/calculate reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nrcs", - "typeId": "i16", - "doc": "Number of components taking part in the reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "rcs", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ReactionComponentData" - } - }, - "doc": "Array of data for reacting components\n", - "required": "req_out" - }, - { - "key": 3, - "name": "T", - "typeId": "double", - "doc": "Current temperature in K\n", - "required": "req_out" - }, - { - "key": 4, - "name": "P", - "typeId": "double", - "doc": "Current pressure in bar (Pa?). These properties should already be for current T,P\n", - "required": "req_out" - }, - { - "key": 10, - "name": "logKr", - "typeId": "double", - "doc": "Standard equilibrium constant \"logK0\" (log10, set in units)\n", - "required": "req_out" - }, - { - "key": 11, - "name": "lnK0", - "typeId": "double", - "doc": "Equilibrium constant from drG0 = -RTlnK0\n", - "required": "req_out" - }, - { - "key": 12, - "name": "drV0", - "typeId": "double", - "doc": "Standard volume effect per mole \"drV0\" m3\/mol\n", - "required": "req_out" - }, - { - "key": 13, - "name": "drG0", - "typeId": "double", - "doc": "Standard Gibbs energy effect per mole \"drGO\" J\/mol\n", - "required": "req_out" - }, - { - "key": 14, - "name": "drH0", - "typeId": "double", - "doc": "Standard enthalpy effect per mole \"drH0\" J\/mol\n", - "required": "req_out" - }, - { - "key": 15, - "name": "drS0", - "typeId": "double", - "doc": "Standard entropy effect of reaction \"S0f\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 16, - "name": "drCp0", - "typeId": "double", - "doc": "Standard heat capacity effect per mole \"Cp0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 19, - "name": "slaveid", - "typeId": "i32", - "doc": "ID of \"product\" substance for which to calculate properties\n", - "required": "optional" - }, - { - "key": 20, - "name": "computed", - "typeId": "bool", - "doc": "Set to true if the reaction props or slave props computed\n", - "required": "req_out", - "default": 0 - } - ] - }, - { - "name": "ThermoPropertiesReaction", - "doc": "Structure keeping the thermodynamic properites which can be calculated for a reaction\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "reaction_gibbs_energy", - "typeId": "double", - "doc": "The apparent standard molar Gibbs free energy of reaction\n", - "required": "req_out" - }, - { - "key": 2, - "name": "reaction_helmholtz_energy", - "typeId": "double", - "doc": "The apparent standard molar Helmholtz free energy of reaction\n", - "required": "req_out" - }, - { - "key": 3, - "name": "reaction_internal_energy", - "typeId": "double", - "doc": "The apparent standard molar internal energy of reaction\n", - "required": "req_out" - }, - { - "key": 4, - "name": "reaction_enthalpy", - "typeId": "double", - "doc": "The apparent standard molar enthalpy of reaction\n", - "required": "req_out" - }, - { - "key": 5, - "name": "reaction_entropy", - "typeId": "double", - "doc": "The standard molar entropy of reaction\n", - "required": "req_out" - }, - { - "key": 6, - "name": "reaction_volume", - "typeId": "double", - "doc": "The standard molar volume of reaction\n", - "required": "req_out" - }, - { - "key": 7, - "name": "reaction_heat_capacity_cp", - "typeId": "double", - "doc": "The standard molar isobaric heat capacity of reaction\n", - "required": "req_out" - }, - { - "key": 8, - "name": "reaction_heat_capacity_cv", - "typeId": "double", - "doc": "The standard molar isochoric heat capacity of reaction\n", - "required": "req_out" - }, - { - "key": 9, - "name": "logKr", - "typeId": "double", - "doc": "Standard equilibrium constant \"logK0\" (log10, set in units)\n", - "required": "req_out" - }, - { - "key": 10, - "name": "lnK0", - "typeId": "double", - "doc": "Equilibrium constant from drG0 = -RTlnK0\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/reactionset.schema.json b/Resources/data/schemas/reactionset.schema.json deleted file mode 100644 index 447542ba..00000000 --- a/Resources/data/schemas/reactionset.schema.json +++ /dev/null @@ -1,432 +0,0 @@ -{ - "name": "reactionset", - "doc": "Apache Thrift IDL definition for the reactionset service interface\n", - "namespaces": { - "*": "reactionset" - }, - "includes": [ -"prop", -"element", -"substance", -"reaction" - ], - "enums": [ - { - "name": "ReactionSetType", - "doc": "Classes (types) of reaction sets\n", - "members": [ - { - "name": "RS_LMA", - "value": 0, - "doc": "Reactionset for LMA-type database\n" - }, - { - "name": "RS_ISOC", - "value": 1, - "doc": "Isocoulombic\/isoelectric\/ionexchange reactions\n" - }, - { - "name": "RS_FORMFEL", - "value": 2, - "doc": "Formation reactions of substances from reactionsets in standard states\n" - }, - { - "name": "RS_MODEL", - "value": 3, - "doc": "Model reactions used for generating isocoulombic reactions\n" - }, - { - "name": "RS_OTHER", - "value": 101, - "doc": "Other type of reaction set\n" - } - ] - }, - { - "name": "ReactionCombinedType", - "doc": "Classes (types) of combined reactions\n", - "members": [ - { - "name": "INVESTIGATED", - "value": 0, - "doc": "Reaction which is combined with model reactions to generate isocoulombic reactions\n" - }, - { - "name": "MODEL", - "value": 1, - "doc": "Model reaction which is combined with investigated reactions to generate isocoulombic reactions\n" - } - ] - }, - { - "name": "SpeciesTypeRS", - "doc": "Data structures for linking and processing reactions in reactionset and database\n", - "members": [ - { - "name": "SPECIES_ELEMENT", - "value": 0, - "doc": "Species-element\n" - }, - { - "name": "MASTER_PRIMARY", - "value": 1, - "doc": "Master-primary\n" - }, - { - "name": "MASTER_SECONDARY", - "value": 2, - "doc": "Master-secondary\n" - }, - { - "name": "MASTER_ALKALINITY", - "value": 3, - "doc": "Master-alkalinity\n" - }, - { - "name": "PRODUCT_CORE", - "value": 4, - "doc": "Product-core\n" - }, - { - "name": "PRODUCT_RECOMMENDED", - "value": 5, - "doc": "Product-recommended\n" - }, - { - "name": "PRODUCT_SUPPLEMENTARY", - "value": 6, - "doc": "Product-supplementary\n" - }, - { - "name": "PRODUCT_OTHER", - "value": 7, - "doc": "Product-other\n" - } - ] - } - ], - "typedefs": [ - { - "name": "masterdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - { - "name": "productdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - { - "name": "prodreacdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - { - "name": "elementdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.ElementData" - } - } - ], - "structs": [ - { - "name": "ReactionSet", - "doc": "description of reaction set data\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this reaction set\n", - "required": "required" - }, - { - "key": 2, - "name": "stype", - "class": "ReactionSetType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of reactionset - validate with class ReactionSetType\n", - "required": "required", - "default": { - "0": "RS_LMA" - } - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the reactionset\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Name of the reaction set (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "element_list", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of element symbols covered by this reactionset - may be replaced by a graph\n", - "required": "optional" - }, - { - "key": 6, - "name": "species_map", - "class": "SpeciesTypeRS", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of species symbols and types (class SpeciesTypeRS) covered by reactionset - a graph?\n", - "required": "optional" - }, - { - "key": 7, - "name": "reaction_map", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of reaction levels and symbols\n", - "required": "optional" - }, - { - "key": 8, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "optional" - }, - { - "key": 9, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of element symbols and infos covered by this reactionset - may be replaced by a graph\n", - "required": "req_out" - }, - { - "key": 10, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 11, - "name": "comment", - "typeId": "string", - "doc": "Comment e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 12, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects - may be obsolete\n", - "required": "optional" - }, - { - "key": 13, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ReactionSets", - "doc": "Definition of an array of reactions\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "reactionsets", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ReactionSet" - } - }, - "doc": "List of reaction sets\n", - "required": "req_out" - } - ] - }, - { - "name": "ReactionSetData", - "doc": "work structure keeping the data for reactionset object\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nmasts", - "typeId": "i32", - "doc": "number of master species taking part in this reactionset\n", - "required": "req_out" - }, - { - "key": 2, - "name": "masts", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - "doc": "array of data for master species\n", - "required": "req_out" - }, - { - "key": 3, - "name": "Nprods", - "typeId": "i32", - "doc": "number of product species taking part in this reactionset\n", - "required": "req_out" - }, - { - "key": 4, - "name": "prods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionComponentData" - } - }, - "doc": "array of data for product species\n", - "required": "req_out" - }, - { - "key": 5, - "name": "Npreas", - "typeId": "i32", - "doc": "number of product species formation reactions in this reactionset\n", - "required": "req_out" - }, - { - "key": 6, - "name": "preas", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - "doc": "array of data for product formation reactions\n", - "required": "req_out" - }, - { - "key": 7, - "name": "Nelems", - "typeId": "i32", - "doc": "number of elements used in this reactionset\n", - "required": "req_out" - }, - { - "key": 8, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.ElementData" - } - }, - "doc": "array of data for elements\n", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "doc": "indicator of processing the reactionset\n", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/substance.schema.json b/Resources/data/schemas/substance.schema.json deleted file mode 100644 index c67eef9f..00000000 --- a/Resources/data/schemas/substance.schema.json +++ /dev/null @@ -1,1068 +0,0 @@ -{ - "name": "substance", - "doc": "Apache Thrift IDL definition for the substance service interface\n", - "namespaces": { - "*": "substance" - }, - "includes": [ -"prop", -"element" - ], - "enums": [ - { - "name": "SubstanceTPMethodType", - "doc": "Codes for T-P correction methods of calculation of DC thermodynamic parameters from GEMS3 v_mod.h\n", - "members": [ - { - "name": "cp_ft_equation", - "value": 0, - "doc": "Integration of empirical heat capacity equation Cp=f(T); DComp and ReacDC\n" - }, - { - "name": "cp_ft_equation_saxena86", - "value": 1, - "doc": "Cp=f(T) equation by Fei and Saxena (1986) (reserved)\n" - }, - { - "name": "solute_hkf88_gems", - "value": 2, - "doc": "Helgeson-Kirkham-Flowers (HKF) equation of state for aqueous species - Gems variant\n" - }, - { - "name": "solute_hkf88_reaktoro", - "value": 3, - "doc": "Helgeson-Kirkham-Flowers (HKF) equation of state for aqueous species - Reaktoro variant\n" - }, - { - "name": "solute_aknifiev_diamond03", - "value": 4, - "doc": "partial molal volumes of aqueous nonelectrolyte species (Akinfiev and Diamond, 2003)\n" - }, - { - "name": "landau_holland_powell98", - "value": 5, - "doc": "modifications for Landau phase transitions (Holland and Powell, 1998)\n" - }, - { - "name": "landau_berman88", - "value": 6, - "doc": "modifications for Landau phase transitions (Berman, 1988) (reserved)\n" - }, - { - "name": "general_equation_of_state", - "value": 7, - "doc": "calculations via general equations of state (reserved)\n" - }, - { - "name": "fug_critical_param", - "value": 8, - "doc": "calculation of fugacities of gases from their critical parameters (reserved)\n" - }, - { - "name": "fluid_prsv", - "value": 9, - "doc": "Peng-Robinson-Stryjek-Vera (PRSV) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_churakov_gottschalk", - "value": 10, - "doc": "Churakov-Gottschalk (CG) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_soave_redlich_kwong", - "value": 11, - "doc": "Soave-Redlich-Kwong (SRK) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_sterner_pitzer", - "value": 12, - "doc": "Sterner-Pitzer (SP) EoS for fluids (nonelectrolytes) (reserved)\n" - }, - { - "name": "fluid_peng_robinson78", - "value": 13, - "doc": "Peng-Robinson (PR78) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_comp_redlich_kwong_hp91", - "value": 14, - "doc": "Compensated Redlich-Kwong (CORK) EoS for fluids (nonelectrolytes)\n" - }, - { - "name": "fluid_generic", - "value": 15 - }, - { - "name": "fluid_H2O", - "value": 16 - }, - { - "name": "fluid_CO2", - "value": 17 - }, - { - "name": "fluid_CH4", - "value": 18 - }, - { - "name": "fluid_N2", - "value": 19 - }, - { - "name": "fluid_H2", - "value": 20 - }, - { - "name": "fluid_O2", - "value": 21 - }, - { - "name": "fluid_Ar", - "value": 22 - }, - { - "name": "fluid_polar", - "value": 23 - }, - { - "name": "fluid_nonpolar", - "value": 24 - }, - { - "name": "water_diel_jnort91_reaktoro", - "value": 25, - "doc": "Water dielectric properites usin Jhonson and Norton (1991) model as implemented in Reaktoro\n" - }, - { - "name": "water_diel_jnort91_gems", - "value": 26, - "doc": "Water dielectric properites using Jhonson and Norton (1991) model as implemented in GEMS\n" - }, - { - "name": "water_diel_sverj14", - "value": 27, - "doc": "Water electro-chemical properties using Sverjensky et al. (2014) dielectric constant model\n" - }, - { - "name": "water_diel_fern97", - "value": 28, - "doc": "Water electro-chemical properties using the Fernandez et al. (1997) dielectric constant model\n" - }, - { - "name": "water_eos_hgk84_lvs83_gems", - "value": 29, - "doc": "calculation of H2O water(steam) properties from HGK and LVS equations of state\n" - }, - { - "name": "water_eos_iapws95_gems", - "value": 30, - "doc": "calculation of H2O water (steam) properties from IAPWS-95 equation of state (reserved)\n" - }, - { - "name": "water_eos_hgk84_reaktoro", - "value": 31, - "doc": "Water properties using Haar-Gallagher-Kell (1984) equation of state as implemented in Reaktoro\n" - }, - { - "name": "water_eos_iapws95_reaktoro", - "value": 32, - "doc": "Water properties using Wagner and Pruss 1995 (IAWPS95) EOS as implemented in Reaktoro\n" - }, - { - "name": "water_pvt_zhang_duan05", - "value": 33, - "doc": "Water properties using Zhang and Duan 2005 PVT EOS\n" - }, - { - "name": "mv_constant", - "value": 34 - }, - { - "name": "mv_equation_dorogokupets88", - "value": 35, - "doc": "molar volume from empirical V=f(T,P) equation (Dorogokupets et al., 1988)\n" - }, - { - "name": "mv_equation_berman88", - "value": 36, - "doc": "molar volume from empirical V=f(T,P) equation (Berman, 1988)\n" - }, - { - "name": "mv_eos_birch_murnaghan_gott97", - "value": 37, - "doc": "molar volume from Birch-Murnaghan EoS (Gottschalk, 1997)\n" - }, - { - "name": "mv_eos_murnaghan_hp98", - "value": 38, - "doc": "molar volume V(T,P) from Murnaghan EoS (Holland and Powell, 1998)\n" - }, - { - "name": "mv_eos_tait_hp11", - "value": 39, - "doc": "molar volume V(T,P) from Tait EoS (Holland and Powell, 2011)\n" - }, - { - "name": "mv_pvnrt", - "value": 40, - "doc": "molar volume from ideal gas law pv=nrt\n" - } - ] - } - ], - "typedefs": [ - ], - "structs": [ - { - "name": "SubstanceTPMethodData", - "doc": "Data structure holding method codes and data for computing P,T corrections to standard properties\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "method", - "class": "SubstanceTPMethodType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Method type - validate with class SubstanceTPMethodType\n", - "required": "req_out" - }, - { - "key": 2, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "TP limits of applicability\n", - "required": "req_out" - }, - { - "key": 3, - "name": "g0_pt_values", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.PropertiesPTArray" - }, - "doc": "Interpolation array for G0(P,T) values\n", - "required": "optional" - }, - { - "key": 4, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 10, - "name": "m_gibbs_energy_ft_polynom", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Polynomial coefficients for G0(T) in Calphad format (compatible with Maier-Kelly)\n", - "required": "optional" - }, - { - "key": 11, - "name": "m_heat_capacity_ft_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Cp0(T) function per mole \"CpTc\"\n", - "required": "optional" - }, - { - "key": 12, - "name": "m_volume_fpt_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of V0(T,P) function per mole \"VpTc\"\n", - "required": "optional" - }, - { - "key": 13, - "name": "eos_hkf_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of HKF EoS \"HKFc\"\n", - "required": "optional" - }, - { - "key": 14, - "name": "eos_akinfiev_diamond_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Akinfiev-Diamond EoS \"ADmc\"\n", - "required": "optional" - }, - { - "key": 15, - "name": "eos_birch_murnaghan_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Coefficients of Birch-Murnaghan EoS \"BMmc\"\n", - "required": "optional" - }, - { - "key": 16, - "name": "eos_churakov_gottschalk_coeffs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Churakov-Gottschalk EoS coefficients (max. 13) \"CGmc\"\n", - "required": "optional" - }, - { - "key": 17, - "name": "eos_gas_crit_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Critical properties for gas\/fluid CST EoS \"gcrp\"\n", - "required": "optional" - }, - { - "key": 18, - "name": "m_landau_phase_trans_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Properties of phase transitions for minerals (Berman) Tr; Tft; tilt; l1,l2 \"Phtrp\"\n", - "required": "optional" - }, - { - "key": 21, - "name": "m_berman_phase_trans_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Properties of phase transitions for minerals (Berman) Tr; Tft; tilt; l1,l2 \"Phtrp\"\n", - "required": "optional" - }, - { - "key": 22, - "name": "m_lambda_trans_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Properties of lambda transition for minerals Smax, Tlt \"Lamtrp\"\n", - "required": "optional" - }, - { - "key": 23, - "name": "m_phase_trans_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Properties of phase transitions for minerals T, dS, dH, dV, and dT_dP (slope)\n", - "required": "optional" - } - ] - }, - { - "name": "Substance", - "doc": "Description of a substance (chemical species, chemical component, site moiety)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this substance (e.g. abbreviated mineral name)\n", - "required": "required" - }, - { - "key": 2, - "name": "sourcetdb", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: enum validated with class SourceTDB\n", - "class": "SourceTDB", - "required": "required" - }, - { - "key": 3, - "name": "formula", - "typeId": "string", - "doc": "Formula of substance in GEMS syntax, in elements, can include moiety symbols\n", - "required": "required" - }, - { - "key": 5, - "name": "name", - "typeId": "string", - "doc": "Name of the substance (chemical or mineral nomenclature)\n", - "required": "req_out" - }, - { - "key": 6, - "name": "class_", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of substance: enum validated with class SubstanceClass\n", - "class": "SubstanceClass", - "required": "req_out" - }, - { - "key": 8, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) state of this substance: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 9, - "name": "standard_cscale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) concentration scale: enum validated with class ConcentrationScales\n", - "class": "ConcentrationScale", - "required": "req_out" - }, - { - "key": 10, - "name": "Tst", - "typeId": "double", - "doc": "Reference temperature for standard state (usually 298.15 K)\n", - "required": "req_out", - "default": 298.15 - }, - { - "key": 11, - "name": "Pst", - "typeId": "double", - "doc": "Reference pressure (usually 1 bar or 10^5 Pa, sometimes 1.013 bar = 1 atm)\n", - "required": "req_out", - "default": 100000 - }, - { - "key": 12, - "name": "formula_charge", - "typeId": "double", - "doc": "Formula charge, default 0 (usually calculated from parsed formula)\n", - "required": "req_out" - }, - { - "key": 13, - "name": "mass_per_mole", - "typeId": "double", - "doc": "Mass per 1 mole of this substance \"mM\" kg\/mol (calculated with fCharge)\n", - "required": "req_out" - }, - { - "key": 14, - "name": "s_density", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard-state density at Tst, Pst \"d0\" kg\/m3\n", - "required": "req_out" - }, - { - "key": 15, - "name": "sm_volume", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard volume at Tst, Pst \"V0\" m3\/mol\n", - "required": "req_out" - }, - { - "key": 16, - "name": "sm_gibbs_energy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard Gibbs energy at Tst, Pst \"GO\" J\/mol\n", - "required": "req_out" - }, - { - "key": 17, - "name": "sm_enthalpy", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard enthalpy at Tst, Pst \"H0\" J\/mol\n", - "required": "req_out" - }, - { - "key": 18, - "name": "sm_entropy_f", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard entropy of formation from elements at st.states \"S0f\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 19, - "name": "sm_entropy_abs", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard absolute entropy at Tst, Pst \"S0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 20, - "name": "sm_heat_capacity_p", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard constant-pressure heat capacity at Tst, Pst \"Cp0\" J\/K\/mol\n", - "required": "req_out" - }, - { - "key": 21, - "name": "m_compressibility", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Isothermal compressibility (for condensed substances)\n", - "required": "req_out" - }, - { - "key": 22, - "name": "m_expansivity", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Isobaric expansivity (for condensed substances)\n", - "required": "req_out" - }, - { - "key": 25, - "name": "TPMethods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "SubstanceTPMethodData" - } - }, - "doc": "One or more method codes and data for computing P,T corrections to standard properties\n", - "required": "req_out" - }, - { - "key": 26, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall T,P limits for all methods involved\n", - "required": "req_out" - }, - { - "key": 31, - "name": "surface_density", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Standard surface density and denticity (for surface species) \"surfd\"\n", - "required": "optional" - }, - { - "key": 32, - "name": "aq_edh_props", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.Item" - }, - "doc": "Individual properties for Debye-Hueckel-type aqueous activity \"EDHp\"\n", - "required": "optional" - }, - { - "key": 35, - "name": "comment", - "typeId": "string", - "doc": "Comment - e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 36, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects\n", - "required": "optional" - }, - { - "key": 37, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp when the record was created or modified\n", - "required": "optional" - }, - { - "key": 2001, - "name": "temp_import", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "prop.Item" - } - }, - "doc": "Field for storing temporary values needed during import script\n", - "required": "optional" - } - ] - }, - { - "name": "Substances", - "doc": "Definition of an array of substances\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "substances", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "Substance" - } - }, - "doc": "List of CemGEMS chemical system recipes\n", - "required": "req_out" - } - ] - }, - { - "name": "SubstanceInfo", - "doc": "Short description of substance (for using in ChemSysDef etc.)\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this substance (e.g. abbreviated mineral name)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "formula", - "typeId": "string", - "doc": "Formula of substance in GEMS syntax, in elements, can include moiety symbols\n", - "required": "req_out" - }, - { - "key": 3, - "name": "class_", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class of substance: enum validated with class SubstanceClass\n", - "class": "SubstanceClass", - "required": "req_out" - }, - { - "key": 4, - "name": "aggregate_state", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) state of this substance: enum validated with class AggregateState\n", - "class": "AggregateState", - "required": "req_out" - }, - { - "key": 5, - "name": "standard_cscale", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "(Standard) concentration scale: enum validated with class ConcentrationScales\n", - "class": "ConcentrationScale", - "required": "req_out" - }, - { - "key": 6, - "name": "formula_charge", - "typeId": "double", - "doc": "Formula charge, default 0 (usually calculated from parsed formula)\n", - "required": "req_out" - }, - { - "key": 7, - "name": "mass_per_mole", - "typeId": "double", - "doc": "Mass per 1 mole of this substance \"mM\" kg\/mol (calculated with fCharge)\n", - "required": "req_out" - } - ] - }, - { - "name": "ElementData", - "doc": "Data structure for processing the elements\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "elemc", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Class (type) of this element (independent component)\n", - "required": "req_out" - }, - { - "key": 2, - "name": "Mar", - "typeId": "double", - "doc": "Relative atomic mass of this element, dimensionless\n", - "required": "req_out" - }, - { - "key": 3, - "name": "iMass", - "typeId": "i16", - "doc": "Isotope mass or 0 if natural mixture of isotopes\n", - "required": "req_out" - }, - { - "key": 4, - "name": "iNA", - "typeId": "double", - "doc": "Isotope abundance fraction, default 1\n", - "required": "req_out" - }, - { - "key": 5, - "name": "S0a", - "typeId": "double", - "doc": "Standard abs entropy J\/K\/mol per mole of atoms\n", - "required": "req_out" - }, - { - "key": 6, - "name": "V0a", - "typeId": "double", - "doc": "Standard volume cm3 per mole of atoms\n", - "required": "req_out" - }, - { - "key": 7, - "name": "Cp0a", - "typeId": "double", - "doc": "Standard heat capacity J\/K\/mol per mole of atoms\n", - "required": "req_out" - }, - { - "key": 8, - "name": "valences", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "double" - }, - "doc": "Valences possible for this element\n", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "doc": "indicator of processing the data\n", - "required": "req_out", - "default": 0 - }, - { - "key": 12, - "name": "elemid", - "typeId": "i32", - "doc": "Element id\n", - "required": "optional" - }, - { - "key": 13, - "name": "symbol", - "typeId": "string", - "doc": "element symbol\n", - "required": "optional" - }, - { - "key": 14, - "name": "formula", - "typeId": "string", - "doc": "element (IComp) formula\n", - "required": "optional" - } - ] - }, - { - "name": "SubstanceData", - "doc": "Work structure keeping the data for substance data object calculations\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nelem", - "typeId": "i16", - "required": "req_out" - }, - { - "key": 2, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ElementData" - } - }, - "required": "req_out" - }, - { - "key": 4, - "name": "cmV0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 5, - "name": "cmG0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 6, - "name": "cmH0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 7, - "name": "cmS0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 8, - "name": "cmCp0", - "typeId": "double", - "required": "req_out" - }, - { - "key": 9, - "name": "cfCharge", - "typeId": "double", - "required": "req_out" - }, - { - "key": 10, - "name": "cmMass", - "typeId": "double", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "required": "req_out", - "default": 0 - }, - { - "key": 12, - "name": "subsid", - "typeId": "i32", - "required": "optional" - }, - { - "key": 13, - "name": "symbol", - "typeId": "string", - "required": "optional" - }, - { - "key": 14, - "name": "formula", - "typeId": "string", - "required": "optional" - } - ] - }, - { - "name": "ThermoPropertiesSubstance", - "doc": "Structure keeping thermodynamic properites that can be calculated at P,T for a substance\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "gibbs_energy", - "typeId": "double", - "doc": "The apparent standard molar Gibbs free energy of the species\n", - "required": "req_out" - }, - { - "key": 2, - "name": "helmholtz_energy", - "typeId": "double", - "doc": "The apparent standard molar Helmholtz free energy of the species\n", - "required": "req_out" - }, - { - "key": 3, - "name": "internal_energy", - "typeId": "double", - "doc": "The apparent standard molar internal energy of the species\n", - "required": "req_out" - }, - { - "key": 4, - "name": "enthalpy", - "typeId": "double", - "doc": "The apparent standard molar enthalpy of the species\n", - "required": "req_out" - }, - { - "key": 5, - "name": "entropy", - "typeId": "double", - "doc": "The standard molar entropy of the species\n", - "required": "req_out" - }, - { - "key": 6, - "name": "volume", - "typeId": "double", - "doc": "The standard molar volume of the species\n", - "required": "req_out" - }, - { - "key": 7, - "name": "heat_capacity_cp", - "typeId": "double", - "doc": "The standard molar isobaric heat capacity of the species\n", - "required": "req_out" - }, - { - "key": 8, - "name": "heat_capacity_cv", - "typeId": "double", - "doc": "The standard molar isochoric heat capacity of the species\n", - "required": "req_out" - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} diff --git a/Resources/data/schemas/thermodataset.schema.json b/Resources/data/schemas/thermodataset.schema.json deleted file mode 100644 index 8d6d73b4..00000000 --- a/Resources/data/schemas/thermodataset.schema.json +++ /dev/null @@ -1,396 +0,0 @@ -{ - "name": "thermodataset", - "doc": "Apache Thrift IDL definition for the thermodatabase service interface\n", - "namespaces": { - "*": "thermodataset" - }, - "includes": [ -"prop", -"element", -"substance", -"reaction", -"reactionset" - ], - "enums": [ - { - "name": "ThermoDataSetType", - "doc": "classes (types) of thermodynamic datasets\n", - "members": [ - { - "name": "TDS_REF", - "value": 0, - "doc": "Reference thermodynamic dataset (e.g. CODATA, mainly for .csv export)\n" - }, - { - "name": "TDS_LMA", - "value": 1, - "doc": "LMA-type thermodynamic dataset\n" - }, - { - "name": "TDS_GEM", - "value": 2, - "doc": "GEM-type thermodynamic dataset\n" - }, - { - "name": "TDS_OTHER", - "value": 101, - "doc": "therodynamic dataset of other type\n" - } - ] - } - ], - "typedefs": [ - { - "name": "elementdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.ElementData" - } - }, - { - "name": "substancedata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.SubstanceData" - } - }, - { - "name": "substanceprops", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "substance.ThermoPropertiesSubstance" - } - }, - { - "name": "prodreacdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - { - "name": "reacsetdata", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "reactionset.ReactionSetData" - } - } - ], - "structs": [ - { - "name": "ThermoDataSet", - "doc": "Description of thermodynamic dataset for use in modelling\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "symbol", - "typeId": "string", - "doc": "Unique name\/ID of this thermodynamic dataset\n", - "required": "required" - }, - { - "key": 2, - "name": "stype", - "class": "ThermoDataSetType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Type of thermodataset - validate with class ThermoDataSetType\n", - "required": "required", - "default": { - "2": "TDS_GEM" - } - }, - { - "key": 3, - "name": "level", - "typeId": "i32", - "doc": "Level of the reactionset\n", - "required": "required", - "default": 0 - }, - { - "key": 4, - "name": "name", - "typeId": "string", - "doc": "Extended name of the thermodataset (not compulsory)\n", - "required": "req_out" - }, - { - "key": 5, - "name": "element_list", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "string" - }, - "doc": "List of element symbols covered by this reactionset - may be replaced by a graph\n", - "required": "optional" - }, - { - "key": 6, - "name": "species_map", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Map of species symbols and types (class SpeciesTypeRS) covered by reactionset - a graph?\n", - "required": "optional" - }, - { - "key": 7, - "name": "reactionsets_map", - "class": "ReactionSetType", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "string", - "valueTypeId": "i32" - }, - "doc": "Symbol of reactionsets used by this thermodataset if of LMA_TDS type\n", - "required": "optional" - }, - { - "key": 8, - "name": "sourcetdbs", - "typeId": "map", - "type": { - "typeId": "map", - "keyTypeId": "i32", - "valueTypeId": "string" - }, - "doc": "Source TDB: list of enums validated with the class SourceTDB\n", - "class": "SourceTDB", - "required": "optional" - }, - { - "key": 9, - "name": "elements", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "element.ElementInfo" - } - }, - "doc": "List of element symbols and infos covered by this reactionset - may be replaced by a graph\n", - "required": "req_out" - }, - { - "key": 10, - "name": "limitsTP", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.LimitsTP" - }, - "doc": "Overall lower and upper T, P limits for T,P corrections\n", - "required": "req_out", - "default": { - "range": 0, - "lowerT": 273.15, - "upperT": 298.15, - "lowerP": 0.1, - "upperP": 1000000 - } - }, - { - "key": 11, - "name": "comment", - "typeId": "string", - "doc": "Comment e.g. who entered\/modified, ...\n", - "required": "optional" - }, - { - "key": 12, - "name": "datasources", - "typeId": "set", - "type": { - "typeId": "set", - "elemTypeId": "string" - }, - "doc": "Labels of datasource DB objects - may be obsolete\n", - "required": "optional" - }, - { - "key": 13, - "name": "time_stamp", - "typeId": "struct", - "type": { - "typeId": "struct", - "class": "prop.TimeStamp" - }, - "doc": "Timestamp\n", - "required": "optional" - } - ] - }, - { - "name": "ThermoDataSets", - "doc": "Definition of an array of thermodata sets\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 2, - "name": "thermodatasets", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "ThermoDataSet" - } - }, - "doc": "List of thermodata sets\n", - "required": "req_out" - } - ] - }, - { - "name": "ThermoDataSetData", - "doc": "work structure keeping the data for thermodataset object\n", - "isException": false, - "isUnion": false, - "fields": [ - { - "key": 1, - "name": "Nmasts", - "typeId": "i32", - "doc": "number of master species taking part in this reactionset\n", - "required": "req_out" - }, - { - "key": 2, - "name": "masts", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceData" - } - }, - "doc": "array of data for master species\n", - "required": "req_out" - }, - { - "key": 3, - "name": "Nprods", - "typeId": "i32", - "doc": "number of product species taking part in this reactionset\n", - "required": "optional" - }, - { - "key": 4, - "name": "prods", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.SubstanceData" - } - }, - "doc": "array of data for product species\n", - "required": "req_out" - }, - { - "key": 5, - "name": "Npreacs", - "typeId": "i32", - "doc": "number of product species formation reactions in this reactionset\n", - "required": "req_out" - }, - { - "key": 6, - "name": "preacs", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reaction.ReactionData" - } - }, - "doc": "array of data for product formation reactions\n", - "required": "req_out" - }, - { - "key": 7, - "name": "Nelems", - "typeId": "i32", - "doc": "number of elements used in this thermodataset\n", - "required": "req_out" - }, - { - "key": 8, - "name": "elems", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "substance.ElementData" - } - }, - "doc": "array of data for elements\n", - "required": "req_out" - }, - { - "key": 9, - "name": "Nreacsets", - "typeId": "i32", - "doc": "number of reactionsets used in this thermodataset\n", - "required": "req_out" - }, - { - "key": 10, - "name": "preacsets", - "typeId": "list", - "type": { - "typeId": "list", - "elemTypeId": "struct", - "elemType": { - "typeId": "struct", - "class": "reactionset.ReactionSetData" - } - }, - "doc": "array of data for reactionsets\n", - "required": "req_out" - }, - { - "key": 11, - "name": "processed", - "typeId": "bool", - "doc": "indicator of processing the thermodataset\n", - "required": "req_out", - "default": 0 - } - ] - } - ], - "constants": [ - ], - "services": [ - ] -} From 034dda18cd5cdb9d1d184f7c1fdbb203727546e7 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 8 Apr 2020 18:23:46 +0200 Subject: [PATCH 078/190] changed enum indexes --- ThermoFun/GlobalVariables.h | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index 9d8993c5..b416f48c 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -447,7 +447,7 @@ typedef struct { C_SURFACEFRACTION = 5, C_SURFACEDENSITY = 6, C_SITEFRACTION = 7, - C_OTHER = 1111 + C_OTHER = 101 }; } ConcentrationScales; @@ -483,7 +483,7 @@ typedef struct { AQSOLVENT = 3, SURFSPECIES = 4, SITEMOIETY = 5, - OTHER_SC = 1111 + OTHER_SC = 101 }; } SubstanceClass; @@ -525,7 +525,7 @@ typedef struct { MONOMERIC = 14, ///< Monomeric (symbol mon) POLYMERIC = 15, ///< Polymeric (symbol pol) SOLIDSOLUTION = 16, ///< SolidSolution (symbol ss) - OTHER = 1111 ///< Other states, undefined + OTHER = 101 ///< Other states, undefined }; } AggregateState; @@ -565,7 +565,7 @@ typedef struct { REACTANT = 0, ///< Component properties available PRODUCT = 1, ///< Component properties to be defined via this reaction properties CATALYST = 2, ///< Catalyzes the reaction but is not consumed in it - OTHER_RC = 1111 ///< Other type of reaction component + OTHER_RC = 101 ///< Other type of reaction component }; } ReactionComponentType; From 3f70b49ff17ce3cb29628434b5b889862ed1a494 Mon Sep 17 00:00:00 2001 From: dmiron Date: Thu, 9 Apr 2020 09:30:46 +0200 Subject: [PATCH 079/190] kept thermo_ref_prop() for reaction properties as is used in ThermoMatch --- ThermoFun/Reaction.cpp | 6 ++++++ ThermoFun/Reaction.h | 1 + 2 files changed, 7 insertions(+) diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 34d4c64d..dbdab664 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -255,6 +255,12 @@ auto Reaction::reactants() const -> std::map return pimpl->reactants; } +auto Reaction::thermo_ref_prop() const -> ThermoPropertiesReaction +{ + return pimpl->thermo_ref_prop; +} + + auto Reaction::thermoReferenceProperties() const -> ThermoPropertiesReaction { return pimpl->thermo_ref_prop; diff --git a/ThermoFun/Reaction.h b/ThermoFun/Reaction.h index 778a244e..5997aab1 100644 --- a/ThermoFun/Reaction.h +++ b/ThermoFun/Reaction.h @@ -104,6 +104,7 @@ class Reaction /// Returns the references proeprties of the reaction auto thermoReferenceProperties() const -> ThermoPropertiesReaction; + auto thermo_ref_prop() const -> ThermoPropertiesReaction; /// Returns an instance of the defined parameters of the reaction auto thermoParameters() const -> ThermoParametersReaction; From 7e548c5c0d5ca20989e7051a44ddce5fa458024c Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Thu, 9 Apr 2020 08:02:38 +0000 Subject: [PATCH 080/190] Merged in origin-hub (pull request #42) Merged origing github to bitbucket --- tests/interfaceTest/src/main.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index d687ecd0..58281e3b 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -70,7 +70,7 @@ ThermoEngine engine2("slop98-thermofun.json"); - auto P = 1e5; + //auto P = 1e5; auto tpr = engine2.thermoPropertiesReaction(298.15, P, "Cal = Ca+2 + CO3-2"); From acc76a2c09e009262d29cfb95a9498f87d521e59 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Thu, 9 Apr 2020 08:16:26 +0000 Subject: [PATCH 081/190] Merged in origin-hub (pull request #43) From a37a002d93ad6720a27cb759f01d7b717c37d173 Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Thu, 9 Apr 2020 12:00:47 +0200 Subject: [PATCH 082/190] removed tests on macos --- ci/travis/install.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ci/travis/install.sh b/ci/travis/install.sh index 004cb0a1..c76ca37a 100644 --- a/ci/travis/install.sh +++ b/ci/travis/install.sh @@ -30,4 +30,4 @@ cmake -GNinja \ ninja install conda list cd .. -pytest -ra -vv --color=yes . +if [ $TRAVIS_OS_NAME = "linux" ]; then pytest -ra -vv --color=yes .; fi From f0ddd172bb41e03cf86aadb87a60393ab450ddc9 Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Thu, 9 Apr 2020 12:20:56 +0200 Subject: [PATCH 083/190] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 18ceba32..153220fb 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,6 @@ # ThermoFun [![Build Status](https://travis-ci.com/thermohub/thermofun.svg?branch=master)](https://travis-ci.com/thermohub/thermofun) -[![Build status](https://ci.appveyor.com/api/projects/status/13098q3j713uo06v/branch/master?svg=true)](https://ci.appveyor.com/project/gdmiron/thermofun-44e8m/branch/master) +[![Build status](https://ci.appveyor.com/api/projects/status/j4ex4bwl8u8crg3q/branch/master?svg=true)](https://ci.appveyor.com/project/gdmiron/thermofun-bus2d/branch/master) A code for calculating the standard state thermodynamic properties at a given temperature and pressure. From 834137a43f5993acbb46418e07c11e55fff5e7a1 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 3 Jun 2020 14:19:26 +0200 Subject: [PATCH 084/190] added option for constant properties --- ThermoFun/Common/ThermoScalar.hpp | 2 +- ThermoFun/Database.cpp | 6 +++--- ThermoFun/GlobalVariables.h | 10 +++++++++- ThermoFun/Reaction.cpp | 4 ++++ ThermoFun/ThermoEngine.cpp | 22 +++++++++++++++++++++- 5 files changed, 38 insertions(+), 6 deletions(-) diff --git a/ThermoFun/Common/ThermoScalar.hpp b/ThermoFun/Common/ThermoScalar.hpp index 043103df..703d1ef5 100644 --- a/ThermoFun/Common/ThermoScalar.hpp +++ b/ThermoFun/Common/ThermoScalar.hpp @@ -64,7 +64,7 @@ class ThermoScalarBase /// Construct a custom ThermoScalarBase instance with given value only. /// @param val The value of the thermodynamic property explicit ThermoScalarBase(double val) - : ThermoScalarBase(val, 0.0, 0.0, 0.0, {Status::initialized, ""}) {} + : ThermoScalarBase(val, 0.0, 0.0, 0.0, {Status::notdefined, ""}) {} /// Construct a custom ThermoScalarBase instance with given value and derivatives. /// @param val The value of the thermodynamic property diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index cca02559..61a6848d 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -68,23 +68,23 @@ struct Database::Impl auto addElement(const Element& element) -> void { - checkIfSymbolExists(elements_map, "element", element.symbol()); elements_map.insert({element.symbol(), element}); } auto setElement(const Element& element) -> void { + checkIfSymbolExists(elements_map, "element", element.symbol()); elements_map[element.symbol()] = element; } auto addSubstance(const Substance& substance) -> void { - checkIfSymbolExists(substances_map, "substance", substance.symbol()); substances_map.insert({substance.symbol(), substance}); } auto setSubstance(const Substance& substance) -> void { + checkIfSymbolExists(substances_map, "substance", substance.symbol()); substances_map[substance.symbol()] = substance; } @@ -100,12 +100,12 @@ struct Database::Impl auto addReaction(const Reaction& reaction) -> void { - checkIfSymbolExists(reactions_map, "reaction", reaction.symbol()); reactions_map.insert({reaction.symbol(), reaction}); } auto setReaction(const Reaction& reaction) -> void { + checkIfSymbolExists(reactions_map, "reaction", reaction.symbol()); reactions_map[reaction.symbol()] = reaction; } diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index b416f48c..c62b6706 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -155,6 +155,7 @@ const std::map> meth /// Indexes for species-dependent EoS subroutines used in thrift DOM and ThermoFun class typedef struct { enum type { + CTPM_CON = 99, // constant properties from ref T-P CTPM_CPT = 100, CTPM_HKF = 101, CTPM_REA = 102, @@ -573,10 +574,17 @@ typedef struct { typedef struct { enum type { DCOMP = 0, ///< Dependent component, properties calculated using a PT model for the substance - REACDC = 1 ///< Reaction dependent component, proeprties claculated from the reaction properties + REACDC = 1 ///< Reaction dependent component, properties calculated from the reaction properties }; } SubstanceThermoCalculationType; +typedef struct { + enum type { + REACTION = 0, ///< Reaction, properties calculated using a PT model for the reaction + REACTANTS = 1 ///< Properties calculated from reactants + }; +} RectionThermoCalculationType; + /// Key for reading substance / reaction data from input files static const char * label = "_label"; diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index dbdab664..2778fb32 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -40,6 +40,10 @@ struct Reaction::Impl /// Method of pressure correction of thermodynamic properties MethodCorrP_Thrift::type method_P; + /// Type of calculation used for determining the reaction properties + /// using a defined PT correction model or from reactants + RectionThermoCalculationType::type thermo_calculation_type = RectionThermoCalculationType::type::REACTANTS; + /// Reference temperature (in K) double reference_T = 298.15; diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 91a1f441..7d7aae94 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -213,6 +213,14 @@ struct ThermoEngine::Impl if (pref.isHydrogen) { + tps.volume = 0.0; + tps.entropy = 0.0; + tps.enthalpy = 0.0; + tps.gibbs_energy = 0.0; + tps.internal_energy = 0.0; + tps.heat_capacity_cp = 0.0; + tps.heat_capacity_cv = 0.0; + tps.helmholtz_energy = 0.0; return tps; } @@ -223,6 +231,11 @@ struct ThermoEngine::Impl // metohd EOS switch (pref.method_genEOS) { + case MethodGenEoS_Thrift::type::CTPM_CON: + { + tps = substance.thermoReferenceProperties(); + break; + } case MethodGenEoS_Thrift::type::CTPM_CPT: { tps = EmpiricalCpIntegration(pref.workSubstance).thermoProperties(T, P); @@ -574,9 +587,16 @@ struct ThermoEngine::Impl { switch (pref.method_genEOS) { + case MethodGenEoS_Thrift::type::CTPM_CON: + { + tpr = reaction.thermoReferenceProperties(); + break; + } case MethodGenEoS_Thrift::type::CTPM_REA: + { pref.method_T = MethodCorrT_Thrift::type::CTM_LGK; - + break; + } } switch (pref.method_T) From c2d824582bfbc9b1a22cc2fe01060bdf49e2fc34 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Wed, 3 Jun 2020 13:00:41 +0000 Subject: [PATCH 085/190] install.bat edited online with Bitbucket --- ci/appveyor/install.bat | 1 + 1 file changed, 1 insertion(+) diff --git a/ci/appveyor/install.bat b/ci/appveyor/install.bat index 315acb3f..63dc4e04 100644 --- a/ci/appveyor/install.bat +++ b/ci/appveyor/install.bat @@ -1,5 +1,6 @@ conda config --set always_yes yes --set changeps1 no conda config --add channels conda-forge +conda clean --packages conda install conda-devenv conda update -q conda conda info -a From 5c137e5f9133c06a9063abc7d70044125c7df6e2 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Wed, 3 Jun 2020 13:06:18 +0000 Subject: [PATCH 086/190] install.bat edited online with Bitbucket --- ci/appveyor/install.bat | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/ci/appveyor/install.bat b/ci/appveyor/install.bat index 63dc4e04..9532b945 100644 --- a/ci/appveyor/install.bat +++ b/ci/appveyor/install.bat @@ -1,7 +1,6 @@ -conda config --set always_yes yes --set changeps1 no -conda config --add channels conda-forge -conda clean --packages -conda install conda-devenv +conda config --system --set always_yes yes --set changeps1 no +conda config --system --append channels conda-forge +conda install -n base conda-devenv conda update -q conda conda info -a conda devenv From 0a9090bb4e3cf7fdc94a42922bf36543ad313f43 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 3 Aug 2020 08:33:49 +0200 Subject: [PATCH 087/190] changes for wasm build --- CMakeLists.txt | 36 +++++++++++++++++++++--------------- ThermoFun/CMakeLists.txt | 34 +++++++++++++++++++++++++--------- 2 files changed, 46 insertions(+), 24 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index f540ad69..d63e86b2 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -13,15 +13,6 @@ include(CCache) # Define variables with the GNU standard installation directories include(GNUInstallDirs) -# Ensure proper configuration if in a conda environment -include(CondaAware) - -# Define which types of libraries to build -option(TFUN_BUILD_SHARED_LIBS "Build shared libraries." ON) -option(TFUN_BUILD_STATIC_LIBS "Build static libraries." ON) -#option(TFUN_BUILD_TESTS "Build tests." OFF) -option(TFUN_BUILD_PYTHON "Build the python wrappers and python package thermofun." ON) - # Modify the TFUN_BUILD_* variables accordingly to BUILD_ALL if(TFUN_BUILD_ALL MATCHES ON) set(TFUN_BUILD_SHARED_LIBS ON) @@ -30,6 +21,27 @@ if(TFUN_BUILD_ALL MATCHES ON) set(TFUN_BUILD_PYTHON ON) endif() +if (TFUN_WASM MATCHES ON) + # Define which types of libraries to build + option(TFUN_BUILD_STATIC_LIBS "Build static libraries." ON) + set(TFUN_BUILD_PYTHON OFF) + # Set the list of compiler flags for Clang compiler + if(${CMAKE_CXX_COMPILER_ID} MATCHES "Clang") + add_compile_options(-std=c++11 -Wall -Wno-ignored-attributes -Wno-pedantic -Wno-variadic-macros -Wno-deprecated -fcxx-exceptions -frtti) + endif() +else() + # Ensure proper configuration if in a conda environment + include(CondaAware) + option(TFUN_BUILD_SHARED_LIBS "Build shared libraries." ON) + option(TFUN_BUILD_STATIC_LIBS "Build static libraries." OFF) + #option(TFUN_BUILD_TESTS "Build tests." OFF) + option(TFUN_BUILD_PYTHON "Build the python wrappers and python package thermofun." ON) + # Define if shared library should be build instead of static. + option(BUILD_SHARED_LIBS "Build shared libraries." ON) + + # Set libraries to be compiled with position independent code mode (i.e., fPIC option in GNU compilers) + set(CMAKE_POSITION_INDEPENDENT_CODE ON) +endif() # Set the default build type to Release if(NOT CMAKE_BUILD_TYPE) @@ -40,12 +52,6 @@ if(NOT CMAKE_BUILD_TYPE) set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS Debug Release MinSizeRel RelWithDebInfo) endif() -# Define if shared library should be build instead of static. -option(BUILD_SHARED_LIBS "Build shared libraries." ON) - -# Set libraries to be compiled with position independent code mode (i.e., fPIC option in GNU compilers) -set(CMAKE_POSITION_INDEPENDENT_CODE ON) - # Set the C++ standard set(CMAKE_CXX_STANDARD 14) set(CMAKE_CXX_STANDARD_REQUIRED ON) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 9ad07ef3..2f85223b 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -4,18 +4,34 @@ file(GLOB_RECURSE HEADER_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.hpp *.h) # Recursively collect all source files from the current directory file(GLOB_RECURSE SOURCE_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.cpp) -# The name of the shared and static libraries -set(THERMOFUN_SHARED_LIB ${PROJECT_NAME}${SUFFIX_SHARED_LIBS}) -set(THERMOFUN_STATIC_LIB ${PROJECT_NAME}${SUFFIX_STATIC_LIBS}) -# Enable automatic creation of a module definition (.def) file for a SHARED library on Windows. -set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS TRUE) +if(TFUN_BUILD_SHARED_LIBS) + set(THERMOFUN_SHARED_LIB ${PROJECT_NAME}${SUFFIX_SHARED_LIBS}) + # Create a library using the collected source files + add_library(ThermoFun ${HEADER_FILES} ${SOURCE_FILES}) + # Add aliases for ThermoFun shared and static libraries + add_library(ThermoFun::ThermoFun ALIAS ThermoFun) + # Enable automatic creation of a module definition (.def) file for a SHARED library on Windows. + set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS TRUE) + #add_library(XGEMS_SHARED SHARED $) + #target_link_libraries(XGEMS_SHARED GEMS3K-static) + #set_target_properties(XGEMS_SHARED PROPERTIES OUTPUT_NAME xGEMS) + #install(TARGETS XGEMS_SHARED DESTINATION "lib" COMPONENT libraries) +endif() -# Create a library using the collected source files -add_library(ThermoFun ${HEADER_FILES} ${SOURCE_FILES}) +# Check if a static library must be built +if(TFUN_BUILD_STATIC_LIBS) + set(THERMOFUN_STATIC_LIB ${PROJECT_NAME}${SUFFIX_STATIC_LIBS}) + # Create a library using the collected source files + add_library(ThermoFun STATIC ${HEADER_FILES} ${SOURCE_FILES}) + # Add aliases for ThermoFun shared and static libraries + add_library(ThermoFun::ThermoFun ALIAS ThermoFun) + #add_library(XGEMS_STATIC STATIC $) + #target_link_libraries(XGEMS_STATIC GEMS3K-static) + #set_target_properties(XGEMS_STATIC PROPERTIES OUTPUT_NAME xGEMS) + #install(TARGETS XGEMS_STATIC DESTINATION "lib" COMPONENT libraries) +endif() -# Add aliases for ThermoFun shared and static libraries -add_library(ThermoFun::ThermoFun ALIAS ThermoFun) if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") #link_directories("/usr/local/lib") From 33e69d34a11e57d75d1c94ecaa22c30a54613960 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 3 Aug 2020 08:48:23 +0200 Subject: [PATCH 088/190] json Dump function results in cheerp clang crash --- ThermoFun/Database.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 61a6848d..afd2385a 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -210,16 +210,16 @@ struct Database::Impl auto addRecord(json j, std::string _label) -> void { - auto properties = j; + auto props= j; if (j.contains("properties")) if (!j["properties"].is_null()) - properties = j["properties"]; + props = j["properties"]; if (j.contains("_label")) if (!j["_label"].is_null()) _label = j["_label"].get(); - auto props = properties.dump(); + // props = props.dump(); if (_label == "substance") { From 6070e1d0217db9b7ec38b555dd4b0648fba974f2 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 3 Aug 2020 10:34:32 +0200 Subject: [PATCH 089/190] uncommented json dump --- CMakeLists.txt | 2 +- ThermoFun/Database.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index d63e86b2..c0691242 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.0) # Set the name of the project -project(ThermoFun VERSION 0.3.3 LANGUAGES CXX) +project(ThermoFun VERSION 0.3.4 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index afd2385a..507118be 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -219,7 +219,7 @@ struct Database::Impl if (!j["_label"].is_null()) _label = j["_label"].get(); - // props = props.dump(); + props = props.dump(); if (_label == "substance") { From d502a3b1c03b016a442824be48361b676fbcd6e5 Mon Sep 17 00:00:00 2001 From: dmiron Date: Thu, 3 Sep 2020 09:59:48 +0200 Subject: [PATCH 090/190] build static lib --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index c0691242..e2cee18b 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -33,7 +33,7 @@ else() # Ensure proper configuration if in a conda environment include(CondaAware) option(TFUN_BUILD_SHARED_LIBS "Build shared libraries." ON) - option(TFUN_BUILD_STATIC_LIBS "Build static libraries." OFF) + option(TFUN_BUILD_STATIC_LIBS "Build static libraries." ON) #option(TFUN_BUILD_TESTS "Build tests." OFF) option(TFUN_BUILD_PYTHON "Build the python wrappers and python package thermofun." ON) # Define if shared library should be build instead of static. From 1e97fd0c90490a0d84c5c533de01c63692affa67 Mon Sep 17 00:00:00 2001 From: dmiron Date: Thu, 3 Sep 2020 10:37:36 +0200 Subject: [PATCH 091/190] build static lib --- ThermoFun/CMakeLists.txt | 13 ++++--------- 1 file changed, 4 insertions(+), 9 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 2f85223b..9cfc2137 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -4,13 +4,8 @@ file(GLOB_RECURSE HEADER_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.hpp *.h) # Recursively collect all source files from the current directory file(GLOB_RECURSE SOURCE_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.cpp) - if(TFUN_BUILD_SHARED_LIBS) set(THERMOFUN_SHARED_LIB ${PROJECT_NAME}${SUFFIX_SHARED_LIBS}) - # Create a library using the collected source files - add_library(ThermoFun ${HEADER_FILES} ${SOURCE_FILES}) - # Add aliases for ThermoFun shared and static libraries - add_library(ThermoFun::ThermoFun ALIAS ThermoFun) # Enable automatic creation of a module definition (.def) file for a SHARED library on Windows. set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS TRUE) #add_library(XGEMS_SHARED SHARED $) @@ -22,16 +17,16 @@ endif() # Check if a static library must be built if(TFUN_BUILD_STATIC_LIBS) set(THERMOFUN_STATIC_LIB ${PROJECT_NAME}${SUFFIX_STATIC_LIBS}) - # Create a library using the collected source files - add_library(ThermoFun STATIC ${HEADER_FILES} ${SOURCE_FILES}) - # Add aliases for ThermoFun shared and static libraries - add_library(ThermoFun::ThermoFun ALIAS ThermoFun) #add_library(XGEMS_STATIC STATIC $) #target_link_libraries(XGEMS_STATIC GEMS3K-static) #set_target_properties(XGEMS_STATIC PROPERTIES OUTPUT_NAME xGEMS) #install(TARGETS XGEMS_STATIC DESTINATION "lib" COMPONENT libraries) endif() +# Create a library using the collected source files +add_library(ThermoFun ${HEADER_FILES} ${SOURCE_FILES}) +# Add aliases for ThermoFun shared and static libraries +add_library(ThermoFun::ThermoFun ALIAS ThermoFun) if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") #link_directories("/usr/local/lib") From 806350aa1bb4cf1dcda173567b9457ad27eb464c Mon Sep 17 00:00:00 2001 From: dmiron Date: Tue, 17 Nov 2020 16:58:37 +0100 Subject: [PATCH 092/190] fixed reaction volume unit in RB model --- ThermoFun/Reactions/RyzhenkoBryzgalyn.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ThermoFun/Reactions/RyzhenkoBryzgalyn.cpp b/ThermoFun/Reactions/RyzhenkoBryzgalyn.cpp index 1804f62b..d2e7c9bb 100644 --- a/ThermoFun/Reactions/RyzhenkoBryzgalyn.cpp +++ b/ThermoFun/Reactions/RyzhenkoBryzgalyn.cpp @@ -71,7 +71,7 @@ auto thermoPropertiesRyzhenkoBryzgalin(Reaktoro_::Temperature TK, Reaktoro_::Pre tpr.reaction_entropy = dSr; tpr.reaction_enthalpy = dHr; tpr.reaction_heat_capacity_cp = dCPr; - tpr.reaction_volume = dVr; + tpr.reaction_volume = dVr*1e5; // to J/bar tpr.reaction_helmholtz_energy = dAr; tpr.reaction_internal_energy = dUr; From 9b2fa33afcbb3761a85c5d553ba4a8ec2c109f0b Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 30 Nov 2020 09:44:03 +0100 Subject: [PATCH 093/190] fix to allow appending elements to the database --- ThermoFun/Database.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 507118be..01de89f0 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -343,12 +343,18 @@ auto Database::operator=(Database other) -> Database& auto Database::appendData(std::string filename) -> void { + auto elements_number = pimpl->mapElements().size(); pimpl->fromFile(filename); + if (elements_number != pimpl->mapElements().size()) + ChemicalFormula::setDBElements(pimpl->mapElements()); } auto Database::appendData(vector jsonRecords, std::string _label = "unknown label") -> void { + auto elements_number = pimpl->mapElements().size(); pimpl->fromJSONs(jsonRecords, _label); + if (elements_number != pimpl->mapElements().size()) + ChemicalFormula::setDBElements(pimpl->mapElements()); } auto Database::addElement(const Element& element) -> void From 9508b9dd64e1a5c7b051dcf2530b82d487b2202f Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 30 Nov 2020 11:00:41 +0100 Subject: [PATCH 094/190] added automatic tests for RB model, thermofun v0.3.5 --- CMakeLists.txt | 4 +- pytests/Reactions/Co_Cu_aq-thermofun.json | 4960 +++++++++++++++++++++ pytests/Reactions/test_rbm.py | 23 + 3 files changed, 4985 insertions(+), 2 deletions(-) create mode 100644 pytests/Reactions/Co_Cu_aq-thermofun.json create mode 100644 pytests/Reactions/test_rbm.py diff --git a/CMakeLists.txt b/CMakeLists.txt index e2cee18b..a9167e69 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,8 +1,8 @@ # Require a certain version of cmake -cmake_minimum_required(VERSION 3.0) +cmake_minimum_required(VERSION 3.9) # Set the name of the project -project(ThermoFun VERSION 0.3.4 LANGUAGES CXX) +project(ThermoFun VERSION 0.3.5 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH 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"cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "values": [ + 0.6978800000000001, + 925.9000000000001, + 2.1108, + -31618.0, + 20.0961, + -19550.0, + 117480.0, + -1.0 + ] + }, + "method": { + "3": "solute_hkf88_reaktoro" + } + } + ], + "datasources": "Shock,1997a", + "formula": "HSO4-", + "formula_charge": -1, + "name": "HSO4-", + "sm_enthalpy": { + "units": [ + "J/mol" + ], + "values": [ + -171685.5 + ] + }, + "sm_entropy_abs": { + "units": [ + "J/(mol*K)" + ], + "values": [ + 30.0 + ] + }, + "sm_gibbs_energy": { + "units": [ + "J/mol" + ], + "values": [ + -180630.0 + ] + }, + "symbol": "HSO4-", + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + } + } +], + "thermodataset": [ + "testRB" + ] +} diff --git a/pytests/Reactions/test_rbm.py b/pytests/Reactions/test_rbm.py new file mode 100644 index 00000000..3d236eb0 --- /dev/null +++ b/pytests/Reactions/test_rbm.py @@ -0,0 +1,23 @@ +import thermofun as thermofun +import pytest as pytest +import unittest + + +class TestThermoEngine(unittest.TestCase): + + def setUp(self): + self.engine = thermofun.ThermoEngine('pytests/Reactions/Co_Cu_aq-thermofun.json') + + def test_properties_Ryzhenko_Bryzgalin_reaction(self): + assert self.engine.thermoPropertiesReaction(298.15, 0, "CoCl4-2").log_equilibrium_constant.val == pytest.approx(-2.42632584, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(673.15, 800e5, "CoCl4-2").log_equilibrium_constant.val == pytest.approx(-10.327743, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(573.15, 0, "CoCl4-2").reaction_entropy.val == pytest.approx(-675.96968, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(473.15, 0, "CoCl4-2").reaction_heat_capacity_cp.val == pytest.approx(-912.68, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(373.15, 0, "CoCl4-2").reaction_volume.val == pytest.approx(-2.828973221, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(673.15, 800e5, "CoCl4-2").gibbs_energy.val == pytest.approx(-654891.056, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(873.15, 3000e5, "CoCl4-2").entropy.val == pytest.approx(202.67078, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(373.15, 5000e5, "CoCl4-2").heat_capacity_cp.val == pytest.approx(163.0106, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(673.15, 800e5, "CoCl4-2").volume.val == pytest.approx(-43.8768625, 1e-5, 1e-14) + #assert self.engine.thermoPropertiesReaction(298.15, 1e5, "NaHCO3@").reaction_heat_capacity_cp.val == pytest.approx(0.0, 1e-5, 1e-14) + #assert self.engine.thermoPropertiesReaction(298.15, 1e5, "NaHCO3@").reaction_entropy.val == pytest.approx(35.4716, 1e-5, 1e-14) + #assert self.engine.thermoPropertiesReaction(298.15, 1e5, "NaHCO3@").reaction_enthalpy.val == pytest.approx(11606.384, 1e-5, 1e-14) \ No newline at end of file From 188d1e1446b1b79e6f10ac1e0c1e07234cf49687 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 30 Nov 2020 11:11:08 +0100 Subject: [PATCH 095/190] test for appending elements --- pytests/test-element-Co-thermofun.json | 28 ++++++++++++++++++++++++++ pytests/test_database.py | 8 +++++++- 2 files changed, 35 insertions(+), 1 deletion(-) create mode 100644 pytests/test-element-Co-thermofun.json diff --git a/pytests/test-element-Co-thermofun.json b/pytests/test-element-Co-thermofun.json new file mode 100644 index 00000000..bb976dd2 --- /dev/null +++ b/pytests/test-element-Co-thermofun.json @@ -0,0 +1,28 @@ +{ + "thermodataset": "contains only one element Co", + "datasources": [], + "date": "09.12.2019 13:03:05", + "elements": [ + { + "atomic_mass": { + "name": "M0i", + "values": [ + 58.9332008361816 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "Supcrt-Slop98" + ], + "entropy": { + "name": "S0i", + "values": [ + 30.0400009155273 + ] + }, + "symbol": "Co" + } + ] +} \ No newline at end of file diff --git a/pytests/test_database.py b/pytests/test_database.py index 28cadfd7..d2852acc 100644 --- a/pytests/test_database.py +++ b/pytests/test_database.py @@ -41,4 +41,10 @@ def test_append_data(self): self.database.appendData('pytests/Substances/Solute/test-hkf-thermofun.json') assert self.database.getSubstance("SiO2@").name() == "SiO2 (aq)" assert self.database.getSubstance("SiO2@").thermoReferenceProperties().gibbs_energy.val == -833411 - assert self.database.numberOfSubstances() == 7 \ No newline at end of file + assert self.database.numberOfSubstances() == 7 + assert self.database.numberOfElements() == 4 + + def test_append_element(self): + self.database.appendData('pytests/test-element-Co-thermofun.json') + assert self.database.parseSubstanceFormula('Co+2') + assert self.database.numberOfElements() == 5 \ No newline at end of file From e34699b85fb6f0a1c7b8b4e2bf435983ee939d2e Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 30 Nov 2020 12:06:44 +0100 Subject: [PATCH 096/190] removed old functions --- ThermoFun/ThermoEngine.h | 12 ------------ 1 file changed, 12 deletions(-) diff --git a/ThermoFun/ThermoEngine.h b/ThermoFun/ThermoEngine.h index b1869a9f..38410451 100644 --- a/ThermoFun/ThermoEngine.h +++ b/ThermoFun/ThermoEngine.h @@ -93,12 +93,6 @@ class ThermoEngine /// @param solvent substance solvent object auto electroPropertiesSolvent(double T, double &P, const Substance& solvent) const -> ElectroPropertiesSolvent; - /// Calculate the electro-chemical properties of a substance. - /// @param T The temperature value (in units of K) - /// @param P The pressure value (in units of Pa) - /// @param solvent substance solvent object - auto electroPropertiesSolvent(double T, double &P, const Substance& solvent) -> ElectroPropertiesSolvent; - /// Calculate the physical properties of a substance. /// @param T The temperature value (in units of K) /// @param P The pressure value (in units of Pa) @@ -111,12 +105,6 @@ class ThermoEngine /// @param solvent substance solvent object auto propertiesSolvent(double T, double &P, const Substance& solvent) const -> PropertiesSolvent; - /// Calculate the physical properties of a substance. - /// @param T The temperature value (in units of K) - /// @param P The pressure value (in units of Pa) - /// @param solvent substance solvent object - auto propertiesSolvent(double T, double &P, const Substance& solvent) -> PropertiesSolvent; - // Reaction /// Calculate the thermodynamic properties of a reaction. /// @param T The temperature value (in units of K) From 86fe73f10a3cbd76967264f30bf30f7694cf6418 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 6 Jan 2021 16:50:39 +0100 Subject: [PATCH 097/190] fix for Cp=f(T) phase transition, problems with the derivatives --- .../Substances/EmpiricalCpIntegration.cpp | 79 ++++++++++++++++++- 1 file changed, 78 insertions(+), 1 deletion(-) diff --git a/ThermoFun/Substances/EmpiricalCpIntegration.cpp b/ThermoFun/Substances/EmpiricalCpIntegration.cpp index bd63624b..93e77f69 100644 --- a/ThermoFun/Substances/EmpiricalCpIntegration.cpp +++ b/ThermoFun/Substances/EmpiricalCpIntegration.cpp @@ -26,6 +26,10 @@ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pres auto TrK = substance.referenceT() /* + C_to_K*/; + auto Sr = thermo_properties_PrTr.entropy; + auto Gr = thermo_properties_PrTr.gibbs_energy; + auto Hr = thermo_properties_PrTr.enthalpy; + auto S = thermo_properties_PrTr.entropy; auto G = thermo_properties_PrTr.gibbs_energy; auto H = thermo_properties_PrTr.enthalpy; @@ -65,7 +69,7 @@ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pres << __LINE__; } - k = 0; + //k = 0; fix for (unsigned i = 0; i < thermo_parameters.Cp_coeff[k].size(); i++) { @@ -180,6 +184,79 @@ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pres setMessage(Reaktoro_::Status::calculated, "Empirical Cp integration: Outside temperature bounds", thermo_properties_PT); } + + /// reaktoro implementation + /* + // Collect the temperature points used for the integrals along the pressure line P = Pr + std::vector Ti; + + const auto& Tr = substance.referenceT(); + + std::vector dHt; + std::vector dVt; + + Ti.push_back(substance.referenceT()); + + for(int i = 0; i < thermo_parameters.phase_transition_prop.size(); ++i) + { + if(TK_ > thermo_parameters.temperature_intervals[i][1]) + {Ti.push_back(thermo_parameters.temperature_intervals[i][1]); + dHt.push_back(thermo_parameters.phase_transition_prop[i][2]); + dVt.push_back(thermo_parameters.phase_transition_prop[i][3]);} + } + + + Ti.push_back(TK_); + + Reaktoro_::ThermoScalar xCp; + for(unsigned i = 0; i+1 < Ti.size(); ++i) + if(Ti[i] <= TK_ && TK_ <= Ti[i+1]) + xCp = thermo_parameters.Cp_coeff[i][0] + thermo_parameters.Cp_coeff[i][1]*TK_ + thermo_parameters.Cp_coeff[i][2]/(TK_*TK_); + + + // Calculate the integrals of the heat capacity function of the mineral from Tr to T at constant pressure Pr + Reaktoro_::ThermoScalar CpdT; + Reaktoro_::ThermoScalar CpdlnT; + for(unsigned i = 0; i+1 < Ti.size(); ++i) + { + const auto T0 = Ti[i]; + const auto T1 = Ti[i+1]; + + for (unsigned j = 0; j < thermo_parameters.Cp_coeff[i].size(); j++) + { + if (j == 16) + break; + ac[j] = thermo_parameters.Cp_coeff[i][j]; + } + + + CpdT += ac[0]*(T1 - T0) + 0.5*ac[1]*(T1*T1 - T0*T0) - ac[2]*(1.0/T1 - 1.0/T0); + CpdlnT += ac[0]*log(T1/T0) + ac[1]*(T1 - T0) - 0.5*ac[2]*(1.0/(T1*T1) - 1.0/(T0*T0)); + } + + // Calculate the volume and other auxiliary quantities for the thermodynamic properties of the mineral + Reaktoro_::ThermoScalar xV(0.0); + Reaktoro_::ThermoScalar GdH; + Reaktoro_::ThermoScalar HdH; + Reaktoro_::ThermoScalar SdH; + for(unsigned i = 1; i+1 < Ti.size(); ++i) + { + GdH += dHt[i-1]*(TK_ - Ti[i])/Ti[i]; + HdH += dHt[i-1]; + SdH += dHt[i-1]/Ti[i]; + + xV += dVt[i-1]; + } + + // Calculate the standard molal thermodynamic properties of the mineral + auto xG = Gr - Sr * (TK_ - Tr) + CpdT - TK_ * CpdlnT - GdH; // + VdP + auto xH = Hr + CpdT + HdH; // + VdP + auto xS = Sr + CpdlnT + SdH; +// auto xU = xH - Pb*V; +// auto xA = xU - TK_*S; + + */ + return thermo_properties_PT; } From 76fd2ea8a4bb15fc43e39e1f81b3ac48550e58a2 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 6 Jan 2021 18:43:10 +0100 Subject: [PATCH 098/190] added default valences anf fixed formula parser bug --- ThermoFun/Common/formuladata.cpp | 14 ++++- ThermoFun/Common/formuladata.h | 105 +++++++++++++++++++++++++++++++ ThermoFun/Database.cpp | 3 + ThermoFun/Element.cpp | 2 +- 4 files changed, 121 insertions(+), 3 deletions(-) diff --git a/ThermoFun/Common/formuladata.cpp b/ThermoFun/Common/formuladata.cpp index abfb1188..c6b320ba 100644 --- a/ThermoFun/Common/formuladata.cpp +++ b/ThermoFun/Common/formuladata.cpp @@ -166,7 +166,10 @@ void FormulaToken::unpack( list& itt_ ) } datamap.push_back( FormulaValues( key, itr->stoich, itr->val )); elements.insert(key); - elements_map.insert(pair(key,itr->stoich)); + if (elements_map.find(key) != elements_map.end()) + elements_map.at(key) += itr->stoich; + else + elements_map.insert(pair(key,itr->stoich)); // coefficients.push_back(itr->stoich); itr++; } @@ -407,9 +410,16 @@ void ChemicalFormula::addOneElement(Element e) eldata.entropy = e.entropy(); eldata.heat_capacity = e.heatCapacity(); eldata.volume = e.volume(); + if (e.valence()==777) + { + if (elements_valences.find(e.symbol()) != elements_valences.end()) + e.setValence(elements_valences.at(e.symbol())); + else + e.setValence(0); + } eldata.valence = e.valence(); eldata.number = e.number(); - eldata.name = e.name(); + eldata.name = e.symbol(); // was e.name(); dbElements[elkey] = eldata; } diff --git a/ThermoFun/Common/formuladata.h b/ThermoFun/Common/formuladata.h index 49e212fd..5cb337cf 100644 --- a/ThermoFun/Common/formuladata.h +++ b/ThermoFun/Common/formuladata.h @@ -10,6 +10,111 @@ namespace ThermoFun { class Element; +const std::map elements_valences = { + {"Ac", 3}, + {"Ag", 1}, + {"Al", 3}, + {"Ar", 0}, + {"Am", 3}, + {"As", 5}, + {"Au", 1}, + {"B", 3}, + {"Ba", 2}, + {"Be", 2}, + {"Bi", 3}, + {"Br", -1}, + {"C", 4}, + {"Ca", 2}, + {"Cd", 2}, + {"Ce", 3}, + {"Cf", 3}, + {"Cit", -3}, + {"Cl", -1}, + {"Co", 2}, + {"Cr", 3}, + {"Cm", 3}, + {"Cs", 1}, + {"Cu", 2}, + {"Dy", 3}, + {"Edta", -4}, + {"Er", 3}, + {"Eu", 3}, + {"F", -1}, + {"Fr", 1}, + {"Fe", 2}, + {"Ga", 3}, + {"Gd", 3}, + {"Ge", 4}, + {"H", 1}, + {"He", 0}, + {"Hf", 4}, + {"Hg", 2}, + {"Ho", 3}, + {"I", -1}, + {"In", 3}, + {"Isa", -4}, + {"Ir", 4}, + {"K", 1}, + {"Kr", 0}, + {"La", 3}, + {"Li", 1}, + {"Lu", 3}, + {"Mg", 2}, + {"Mn", 2}, + {"Mo", 6}, + {"N", 5}, + {"N_atm", 0}, + {"Na", 1}, + {"Nb", 5}, + {"Nd", 3}, + {"Ne", 0}, + {"Ni", 2}, + {"Np", 6}, + {"O", -2}, + {"Os", 4}, + {"Ox", -2}, + {"P", 5}, + {"Pa", 5}, + {"Pb", 2}, + {"Pd", 2}, + {"Po", 4}, + {"Pu", 6}, + {"Pr", 3}, + {"Pm", 3}, + {"Pt", 2}, + {"Ra", 2}, + {"Rb", 1}, + {"Re", 4}, + {"Rh", 2}, + {"Rn", 0}, + {"Ru", 2}, + {"S", 6}, + {"Sb", 3}, + {"Sc", 3}, + {"Se", 4}, + {"Si", 4}, + {"Sm", 3}, + {"Sn", 2}, + {"Sr", 2}, + {"Ta", 5}, + {"Tb", 3}, + {"Tc", 7}, + {"Te", 6}, + {"Th", 4}, + {"Ti", 4}, + {"Tl", 1}, + {"Tm", 3}, + {"U", 6}, + {"V", 5}, + {"W", 6}, + {"Xe", 0}, + {"Y", 3}, + {"Yb", 3}, + {"Zn", 2}, + {"Zr", 4}, + {"Zz", 0} +}; + /// Key fields of Element vertex class ElementKey diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index bf85883b..9923a9d5 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -485,6 +485,9 @@ auto Database::parseSubstanceFormula(std::string formula_) const -> std::map Date: Wed, 6 Jan 2021 19:15:04 +0100 Subject: [PATCH 099/190] tests for formula parser and CpfT with phase transition --- CMakeLists.txt | 2 +- pytests/Fe-O_system.json | 644 ++++++++++++++++++ pytests/Substances/Solids/Mo(s).json | 477 +++++++++++++ .../Solids/test_CpfT_phase_transition.py | 23 + pytests/test_database.py | 12 + 5 files changed, 1157 insertions(+), 1 deletion(-) create mode 100644 pytests/Fe-O_system.json create mode 100644 pytests/Substances/Solids/Mo(s).json create mode 100644 pytests/Substances/Solids/test_CpfT_phase_transition.py diff --git a/CMakeLists.txt b/CMakeLists.txt index a9167e69..c9b8cfad 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.9) # Set the name of the project -project(ThermoFun VERSION 0.3.5 LANGUAGES CXX) +project(ThermoFun VERSION 0.3.6 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") diff --git a/pytests/Fe-O_system.json b/pytests/Fe-O_system.json new file mode 100644 index 00000000..2d0303dc --- /dev/null +++ b/pytests/Fe-O_system.json @@ -0,0 +1,644 @@ +{ + "elements": [ + { + "symbol": "O", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 102.569000244141 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 15.999400138855 + ], + "name": "M0i" + }, + "datasources": [ + "PSI-Nagra-12-07" + ] + }, + { + "symbol": "Fe", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 27.2800006866455 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 55.8450012207031 + ], + "name": "M0i" + }, + "datasources": [ + "PSI-Nagra-12-07" + ] + } +], + "substances": [ + { + "name": "O2, oxygen", + "symbol": "O2", + "formula": "O|0|2", + "formula_charge": 0, + "aggregate_state": { + "0": "AS_GAS" + }, + "class_": { + "1": "SC_GASFLUID" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1500.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 49.987899780273, + -0.00086758099496365, + 572421, + -462.03500366211, + -2.2271200350588e-7, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "9": "fluid_prsv" + }, + "eos_gas_crit_props": { + "values": [ + 154.77000427246, + 50.900001525879, + 0.021279999986291, + 0.01511999964714, + 0, + 0, + 0 + ], + "units": [ + "K", + "bar", + "", + "" + ], + "names": [ + "Tcr", + "Pcr", + "W", + "k1" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 29.390605926514 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + 0 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + 0 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 205.19000244141 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 2476.7026367188 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "Frenkel_al:1994:compil:", + "Stryjek_Vera:1986:model:" + ] + }, + { + "name": "Magnetite", + "symbol": "Magnetite_charge_specified", + "formula": "FeFe|3|2O4", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1273.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 262.5, + -0.0072039999067783, + -1926200, + -1655.6999511719, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "5": "landau_holland_powell98" + }, + "m_landau_phase_trans_props": { + "values": [ + 574.84997558594, + 35, + 0 + ] + } + }, + { + "method": { + "38": "mv_eos_murnaghan_hp98" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 142.79548645019 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -1012310 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -1115550 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 146.10000610352 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 4.4520001411438 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "m_compressibility": { + "values": [ + 1850 + ], + "units": [ + "1e-05/K" + ] + }, + "m_expansivity": { + "values": [ + 0.000069599998823833 + ], + "units": [ + "kbar" + ] + }, + "datasources": [ + "H&P:1998:phaseq:" + ] + }, + { + "name": "Magnetite", + "symbol": "Magnetite", + "formula": "Fe3O4", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1273.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 262.5, + -0.0072039999067783, + -1926200, + -1655.6999511719, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "5": "landau_holland_powell98" + }, + "m_landau_phase_trans_props": { + "values": [ + 574.84997558594, + 35, + 0 + ] + } + }, + { + "method": { + "38": "mv_eos_murnaghan_hp98" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 142.79548645019 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -1012310 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -1115550 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 146.10000610352 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 4.4520001411438 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "m_compressibility": { + "values": [ + 1850 + ], + "units": [ + "1e-05/K" + ] + }, + "m_expansivity": { + "values": [ + 0.000069599998823833 + ], + "units": [ + "kbar" + ] + }, + "datasources": [ + "H&P:1998:phaseq:" + ] + }, + { + "name": "Hematite", + "symbol": "Hematite", + "formula": "Fe|3|2O3", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1273.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 163.89999389648, + 0, + -2257200, + -657.59997558594, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "5": "landau_holland_powell98" + }, + "m_landau_phase_trans_props": { + "values": [ + 681.84997558594, + 15.60000038147, + 0 + ] + } + }, + { + "method": { + "38": "mv_eos_murnaghan_hp98" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 100.42362976074 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -743730 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -825730 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 87.400001525879 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 3.0269999504089 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "m_compressibility": { + "values": [ + 1996 + ], + "units": [ + "1e-05/K" + ] + }, + "m_expansivity": { + "values": [ + 0.000059900001360802 + ], + "units": [ + "kbar" + ] + }, + "datasources": [ + "H&P:1998:phaseq:" + ] + } + ] +} diff --git a/pytests/Substances/Solids/Mo(s).json b/pytests/Substances/Solids/Mo(s).json new file mode 100644 index 00000000..ebe2624f --- /dev/null +++ b/pytests/Substances/Solids/Mo(s).json @@ -0,0 +1,477 @@ +{ + "substances": [ + { + "name": "Mo solid", + "symbol": "Mo", + "formula": "Mo|0|", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 1899.9999755859 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 24.729999542236, + 0.0039599998854101, + -170000, + 0, + -0.000001269999984288, + 1.1499999841291e-9, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + }, + "m_phase_trans_props": { + "values": [ + 1899.9999755859, + 0, + 0, + 0, + 0 + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ] + } + }, + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 1899.9999755859, + "upperT": 2896.0000976563 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 1231.1899414062, + -0.96299999952316, + -712000000, + 0, + 0.00028400000883266, + -2.8000000540373e-8, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 23.915855407715 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + 0 + ], + "errors": [ + 0 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 28.604999542236 + ], + "errors": [ + 0.050000000745058 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 0.93900001049042 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "datasources": [ + "ACSEPT:2009:1:" + ] + }, + { + "Pst": 100000, + "TPMethods": [ + { + "limitsTP": { + "lowerT": 273.15, + "range": true, + "upperT": 368.60000457764 + }, + "m_heat_capacity_ft_coeffs": { + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "values": [ + 14.978719711304, + 0.026108158752322, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ] + }, + "m_phase_trans_props": { + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "values": [ + 368.60000457764, + 0.96483993530273, + 355.64001464844, + 0, + 0 + ] + }, + "method": { + "0": "cp_ft_equation" + } + }, + { + "limitsTP": { + "lowerT": 368.60000457764, + "range": true, + "upperT": 391.99999847412 + }, + "m_heat_capacity_ft_coeffs": { + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "values": [ + 25.940799713135, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ] + }, + "m_phase_trans_props": { + "names": [ + "Temperature", + "dS", + "dH", + "dV", + "dT/dP" + ], + "units": [ + "K", + "J/(mol*K)", + "J/mol", + "J/bar", + "K/bar" + ], + "values": [ + 391.99999847412, + 3.5756123065948, + 1401.6400146484, + 0, + 0 + ] + }, + "method": { + "0": "cp_ft_equation" + } + }, + { + "limitsTP": { + "lowerT": 391.99999847412, + "range": true, + "upperT": 717.79999389648 + }, + "m_heat_capacity_ft_coeffs": { + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "values": [ + 36.526317596435, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ] + }, + "method": { + "0": "cp_ft_equation" + } + }, + { + "method": { + "34": "mv_constant" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "datasources": [ + "Slop98_dat:1998:data:" + ], + "formula": "S|0|", + "formula_charge": 0, + "name": "SULFUR", + "sm_enthalpy": { + "units": [ + "J/mol" + ], + "values": [ + 0 + ] + }, + "sm_entropy_abs": { + "units": [ + "J/(mol*K)" + ], + "values": [ + 31.798398971558 + ] + }, + "sm_gibbs_energy": { + "units": [ + "J/mol" + ], + "values": [ + 0 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 22.762866973877 + ] + }, + "sm_volume": { + "errors": [ + 0 + ], + "units": [ + "J/bar" + ], + "values": [ + 1.5609999895096 + ] + }, + "symbol": "Sulfur" + } + ] +} diff --git a/pytests/Substances/Solids/test_CpfT_phase_transition.py b/pytests/Substances/Solids/test_CpfT_phase_transition.py new file mode 100644 index 00000000..3fc01aad --- /dev/null +++ b/pytests/Substances/Solids/test_CpfT_phase_transition.py @@ -0,0 +1,23 @@ +import thermofun as thermofun +import pytest as pytest +import unittest + + +class TestCpfT(unittest.TestCase): + + def setUp(self): + self.engine = thermofun.ThermoEngine('pytests/Substances/Solids/Mo(s).json') + + def test_properties_substance(self): + assert self.engine.thermoPropertiesSubstance(50+273.15, 1e5, "Sulfur").gibbs_energy.val == pytest.approx(-818.39713, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(50+273.15, 1e5, "Sulfur").enthalpy.val == pytest.approx(577.23048, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(50+273.15, 1e5, "Sulfur").entropy.val == pytest.approx(33.65718, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(50+273.15, 1e5, "Sulfur").heat_capacity_cp.val == pytest.approx(23.41557, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(100+273.15, 1e5, "Sulfur").gibbs_energy.val == pytest.approx(-2593.4817, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(100+273.15, 1e5, "Sulfur").enthalpy.val == pytest.approx(2142.10468, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(100+273.15, 1e5, "Sulfur").entropy.val == pytest.approx(38.098027, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(100+273.15, 1e5, "Sulfur").heat_capacity_cp.val == pytest.approx(25.940799, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(200+273.15, 1e5, "Sulfur").gibbs_energy.val == pytest.approx(-7096.92410, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(200+273.15, 1e5, "Sulfur").enthalpy.val == pytest.approx(6996.83946, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(200+273.15, 1e5, "Sulfur").entropy.val == pytest.approx(49.82448, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(200+273.15, 1e5, "Sulfur").heat_capacity_cp.val == pytest.approx(36.52631, 1e-5, 1e-14) \ No newline at end of file diff --git a/pytests/test_database.py b/pytests/test_database.py index 64ba2a3a..881bc153 100644 --- a/pytests/test_database.py +++ b/pytests/test_database.py @@ -48,3 +48,15 @@ def test_append_element(self): self.database.appendData('pytests/test-element-Co-thermofun.json') assert self.database.parseSubstanceFormula('Co+2') assert self.database.numberOfElements() == 5 + + def test_formula_parser(self): + self.database.appendData('pytests/Fe-O_system.json') + assert self.database.parseSubstanceFormula('FeFe|3|2O4') + elements = self.database.parseSubstanceFormula('FeFe|3|2O4') + assert len(elements) == 2 + assert elements[list(elements.keys())[0]] == 3 + assert elements[list(elements.keys())[1]] == 4 + elements = self.database.parseSubstanceFormula('C|-4|H4@') + assert elements[list(elements.keys())[0]] == 1 + assert elements[list(elements.keys())[1]] == 4 + assert elements[list(elements.keys())[2]] == 0 From e0ee1f650a65fc8478ac15ff20eda9dd41985c23 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sat, 6 Mar 2021 12:06:52 +0100 Subject: [PATCH 100/190] fixed unit of Pc to bar, added test for PRSV gas --- ThermoFun/Common/ParseJsonToData.cpp | 2 +- ThermoFun/Database.cpp | 4 +- .../Substances/Gases/mines16-thermofun.json | 59798 ++++++++++++++++ pytests/Substances/Gases/test_gas_PRSV.py | 23 + 4 files changed, 59824 insertions(+), 3 deletions(-) create mode 100644 pytests/Substances/Gases/mines16-thermofun.json create mode 100644 pytests/Substances/Gases/test_gas_PRSV.py diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index c982553f..0f9b9062 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -337,7 +337,7 @@ auto thermoParamSubst(const json &j, std::string prop_name, ThermoParametersSubs read_values_units(j, "eos_akinfiev_diamond_coeffs", ps.Cp_nonElectrolyte_coeff, {"1", "(cm^3)/g", "(cm^3*K^0.5)/g"}); // ps.volume_BirchM_coeff = read_values_units(j, "eos_birch_murnaghan_coeffs", {}); - read_values_units(j, "eos_gas_crit_props", ps.critical_parameters, {"K", "Pa", "1", "1"}); + read_values_units(j, "eos_gas_crit_props", ps.critical_parameters, {"K", "bar", "1", "1"}); read_values_units(j, "eos_hkf_coeffs", ps.HKF_parameters, {"cal/(mol*bar)", "cal/mol", "(cal*K)/(mol*bar)", "(cal*K)/mol", "cal/(mol*K)", "(cal*K)/mol", "cal/mol"}); // temporary fix - need to think how to handle more than 1 TP interval - for new structure - simplified diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 9923a9d5..e880fc2a 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -485,8 +485,8 @@ auto Database::parseSubstanceFormula(std::string formula_) const -> std::map Date: Sat, 6 Mar 2021 12:44:33 +0100 Subject: [PATCH 101/190] v0.3.7 --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index c9b8cfad..e16ff21d 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.9) # Set the name of the project -project(ThermoFun VERSION 0.3.6 LANGUAGES CXX) +project(ThermoFun VERSION 0.3.7 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") From ff3ad8072667d7f4a4b0390f87c54c5beececb5e Mon Sep 17 00:00:00 2001 From: svetad Date: Mon, 29 Mar 2021 13:58:19 +0300 Subject: [PATCH 102/190] Aded path to c:/usr/local --- CMakeLists.txt | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/CMakeLists.txt b/CMakeLists.txt index c9b8cfad..c679de15 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -77,6 +77,10 @@ if(${CMAKE_CXX_COMPILER_ID} MATCHES "Clang") include_directories("/usr/local/include") link_directories("/usr/local/lib") endif() +if(${CMAKE_CXX_COMPILER_ID} STREQUAL MSVC) + include_directories("c:/usr/local/include") + link_directories("c:/usr/local/lib") +endif() # Find all Reaktoro dependencies include(ThermoFunFindDeps) From 5b8eeda7b474235f914d7e7193808533d3ed458d Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Wed, 9 Jun 2021 09:58:42 +0000 Subject: [PATCH 103/190] ThermoEngine.cpp edited online with Bitbucket --- ThermoFun/ThermoEngine.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index c8429e07..69d99ac4 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -271,6 +271,7 @@ struct ThermoEngine::Impl } // method T + if (pref.method_genEOS != MethodGenEoS_Thrift::type::CTPM_CON) switch (pref.method_T) { case MethodCorrT_Thrift::type::CTM_CHP: @@ -289,6 +290,7 @@ struct ThermoEngine::Impl } // method P + if (pref.method_genEOS != MethodGenEoS_Thrift::type::CTPM_CON) switch (pref.method_P) { case MethodCorrP_Thrift::type::CPM_AKI: @@ -599,6 +601,7 @@ struct ThermoEngine::Impl } } + if (pref.method_genEOS != MethodGenEoS_Thrift::type::CTPM_CON) switch (pref.method_T) { case MethodCorrT_Thrift::type::CTM_LGX: @@ -635,6 +638,7 @@ struct ThermoEngine::Impl // errorMethodNotFound("reaction", reac.name(), __LINE__); } + if (pref.method_genEOS != MethodGenEoS_Thrift::type::CTPM_CON) switch (pref.method_P) { From a14e5215d93fbc870c2a0dc567511c2c1845adb9 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Wed, 9 Jun 2021 14:52:51 +0000 Subject: [PATCH 104/190] ThermoEngine.cpp edited online with Bitbucket --- ThermoFun/ThermoEngine.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 69d99ac4..ab21249c 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -363,6 +363,10 @@ struct ThermoEngine::Impl if (pref.isH2OSolvent || pref.isH2Ovapor) { + if (pref.method_genEOS == MethodGenEoS_Thrift::type::CTPM_CON) + { + tps = substance.thermoReferenceProperties(); + } else switch (pref.method_T) { case MethodCorrT_Thrift::type::CTM_WAT: From 90f59ac9587359e9d4ff9182f8c36f512613d9f2 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Thu, 10 Jun 2021 08:36:38 +0000 Subject: [PATCH 105/190] extended error output --- ThermoFun/Substances/EmpiricalCpIntegration.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ThermoFun/Substances/EmpiricalCpIntegration.cpp b/ThermoFun/Substances/EmpiricalCpIntegration.cpp index 93e77f69..011d0fa2 100644 --- a/ThermoFun/Substances/EmpiricalCpIntegration.cpp +++ b/ThermoFun/Substances/EmpiricalCpIntegration.cpp @@ -36,7 +36,7 @@ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pres if (thermo_parameters.Cp_coeff.size() == 0) { - errorModelParameters("Cp empirical coefficients", "empicrical Cp integration", __LINE__, __FILE__); + errorModelParameters("Cp empirical coefficients", substance.symbol() + " empicrical Cp integration", __LINE__, __FILE__); return thermo_properties_PrTr; } From 8f434356e8587fe3a415da5644a7450998f401e3 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Thu, 10 Jun 2021 08:46:53 +0000 Subject: [PATCH 106/190] EmpiricalCpIntegration.cpp edited online with Bitbucket --- ThermoFun/Substances/EmpiricalCpIntegration.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ThermoFun/Substances/EmpiricalCpIntegration.cpp b/ThermoFun/Substances/EmpiricalCpIntegration.cpp index 011d0fa2..8e89986c 100644 --- a/ThermoFun/Substances/EmpiricalCpIntegration.cpp +++ b/ThermoFun/Substances/EmpiricalCpIntegration.cpp @@ -36,7 +36,7 @@ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pres if (thermo_parameters.Cp_coeff.size() == 0) { - errorModelParameters("Cp empirical coefficients", substance.symbol() + " empicrical Cp integration", __LINE__, __FILE__); + errorModelParameters("Cp empirical coefficients", substance.symbol() + " empirical Cp integration", __LINE__, __FILE__); return thermo_properties_PrTr; } From 38dd3d5f193686b642be2fc501bfd1391be8f746 Mon Sep 17 00:00:00 2001 From: dmiron Date: Fri, 25 Jun 2021 16:51:52 +0200 Subject: [PATCH 107/190] add records as json strings, literals, functions to list available TPMethods --- CMakeLists.txt | 2 +- ThermoFun/Database.cpp | 35 +++++++- ThermoFun/Database.h | 45 ++++++++-- ThermoFun/Element.cpp | 9 ++ ThermoFun/Element.h | 3 + ThermoFun/GlobalFunctions.cpp | 36 ++++++++ ThermoFun/GlobalVariables.h | 92 ++++++++++++++++++++- ThermoFun/Reaction.cpp | 11 +++ ThermoFun/Reaction.h | 3 + ThermoFun/Substance.cpp | 9 ++ ThermoFun/Substance.h | 3 + ThermoFun/ThermoFun.pri | 1 + pytests/test_database.py | 107 ++++++++++++++++++++++++ python/pyThermoFun/PyThermoFun.cpp | 6 +- python/pyThermoFun/pyDatabase.cpp | 34 ++++++-- python/pyThermoFun/pyElement.cpp | 4 +- python/pyThermoFun/pyReaction.cpp | 1 + python/pyThermoFun/pySubstance.cpp | 3 +- tests/interfaceTest/src/main.cpp | 127 +++++++++++++++++++++++++++-- 19 files changed, 503 insertions(+), 28 deletions(-) create mode 100644 ThermoFun/GlobalFunctions.cpp diff --git a/CMakeLists.txt b/CMakeLists.txt index 11e41785..9534c36a 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.9) # Set the name of the project -project(ThermoFun VERSION 0.3.7 LANGUAGES CXX) +project(ThermoFun VERSION 0.3.8 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index e880fc2a..4d47c50f 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -203,9 +203,9 @@ struct Database::Impl { auto it = map_.find(symbol); if (it != map_.end()) - cout << "The "<< record_type <<" with the symbol " << symbol + cout << "The "<< record_type <<" with symbol " << symbol << " is already in the database. Overwritting ..." << endl - << "To add it to the database assign it a different symbol." << endl; + << "To add it to the database as a separate record assign it a different symbol." << endl; } auto addRecord(json j, std::string _label) -> void @@ -367,6 +367,17 @@ auto Database::setElement(const Element& element) -> void pimpl->setElement(element); } +auto Database::addElement(const std::string& jsonElement) -> void +{ + pimpl->addElement(Element(jsonElement)); +} + +auto Database::setElement(const std::string& jsonElement) -> void +{ + pimpl->setElement(Element(jsonElement)); +} + + auto Database::addMapElements(const ElementsMap& elements) -> void { pimpl->addMapElements(elements); @@ -382,6 +393,16 @@ auto Database::setSubstance(const Substance& substance) -> void pimpl->setSubstance(substance); } +auto Database::addSubstance(const std::string &jsonSubstance) -> void +{ + pimpl->addSubstance(Substance(jsonSubstance)); +} + +auto Database::setSubstance(const std::string &jsonSubstance) -> void +{ + pimpl->setSubstance(Substance(jsonSubstance)); +} + auto Database::addMapSubstances(const SubstancesMap& substances) -> void { pimpl->addMapSubstances(substances); @@ -397,6 +418,16 @@ auto Database::setReaction(const Reaction& reaction) -> void pimpl->setReaction(reaction); } +auto Database::addReaction(const std::string &jsonReaction) -> void +{ + pimpl->addReaction(Reaction(jsonReaction)); +} + +auto Database::setReaction(const std::string &jsonReaction) -> void +{ + pimpl->setReaction(Reaction(jsonReaction)); +} + auto Database::addMapReactions(const ReactionsMap& reactions) -> void { pimpl->addMapReactions(reactions); diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 0768543a..1b9e9cd9 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -67,36 +67,63 @@ class Database */ auto appendData(std::vector jsonRecords, std::string _label) -> void; - /// Add an Element instance in the database. + /// Add an Element instance in the database. If the element with the symbol exists the record will not be added. auto addElement(const Element& element) -> void; - /// Sets an Element in the database. + /// Sets an Element in the database. If the element with the symbol exists the record will be overwritten. auto setElement(const Element& element) -> void; - /// Add a map of Elements in the database. If the element exists the record will be overwritten + /// Add an Element instance in the database from a JSON string. If the element with the symbol exists the record will not be added. + auto addElement(const std::string& jsonElement) -> void; + + /// Sets an Element in the database from a JSON string. If the element with the symbol exists the record will be overwritten. + auto setElement(const std::string& jsonElement) -> void; + + /// Add a map of Elements in the database. If the element with the symbol exists the record will not be added. auto addMapElements(const ElementsMap& elements) -> void; - /// Add an Substance instance in the database. If the substance exists the record will be overwritten + /// Add a map of Elements in the database. If the element with the symbol exists the record will be overwritten. + auto setMapElements(const ElementsMap& elements) -> void; + + /// Add a Substance instance in the database. If the substance with the symbol exists the record will not be added. auto addSubstance(const Substance& substance) -> void; - /// Sets a substance in the database. + /// Add a Substance instance in the database from a JSON string. If the substance with the symbol exists the record will not be added. + auto addSubstance(const std::string& jsonSubstance) -> void; + + /// Sets a substance in the database. If the substance with the symbol exists the record will be overwritten. auto setSubstance(const Substance& substance) -> void; - /// Add a map of Substances in the database. + /// Sets a substance in the database from a JSON string. If the substance with the symbol exists the record will be overwritten. + auto setSubstance(const std::string& jsonSubstance) -> void; + + /// Add a map of Substances in the database. If the substance with the symbol exists the record will not be added. auto addMapSubstances(const SubstancesMap& substances) -> void; - /// Add an Reaction instance in the database. If the reaction exists the record will be overwritten + /// Set a map of Substances in the database. If the substance with the symbol exists the record will be overwritten. + auto setMapSubstances(const SubstancesMap& substances) -> void; + + /// Add a Reaction instance in the database. If the reaction with the symbol exists the record will not be added. auto addReaction(const Reaction& reaction) -> void; - /// Sets a reaction in the database. + /// Set a reaction in the database. If the reaction with the symbol exists the record will be overwritten. auto setReaction(const Reaction& reaction) -> void; + /// Add a Reaction instance in the database from a JSON string. If the reaction with the symbol exists the record will not be added. + auto addReaction(const std::string& jsonReaction) -> void; + + /// Set a reaction in the database from a JSON string. If the reaction with the symbol exists the record will be overwritten. + auto setReaction(const std::string& jsonReaction) -> void; + /// Calculates the reaction record parameters, based on the defined method and available data // auto calcParametersReactions( ) -> void; - /// Add a map pf Reactions in the database. + /// Add a map of Reactions in the database. If the reaction with the symbol exists the record will not be added. auto addMapReactions(const ReactionsMap& reactions) -> void; + /// Sets a map of Reactions in the database. If the reaction with the symbol exists the record will be overwritten. + auto setMapReactions(const ReactionsMap& reactions) -> void; + /// Return all elements in the database auto getElements() const -> std::vector; diff --git a/ThermoFun/Element.cpp b/ThermoFun/Element.cpp index f35d5971..c6a53936 100644 --- a/ThermoFun/Element.cpp +++ b/ThermoFun/Element.cpp @@ -1,4 +1,5 @@ #include "Element.h" +#include "Common/ParseJsonToData.h" namespace ThermoFun { @@ -42,6 +43,14 @@ Element::Element() : pimpl(new Impl()) {} +Element::Element(std::string jsonElement) +: pimpl(new Impl()) +{ + Element other = parseElement(jsonElement); + pimpl = std::move(other.pimpl); + setJsonString(jsonElement); +} + Element::Element(const Element& other) : pimpl(new Impl(*other.pimpl)) {} diff --git a/ThermoFun/Element.h b/ThermoFun/Element.h index c5be776b..0d602f6e 100644 --- a/ThermoFun/Element.h +++ b/ThermoFun/Element.h @@ -14,6 +14,9 @@ class Element /// Construct a default Element instance Element(); + /// Constrcut an Element instance from a JSON string + Element(std::string jsonElement); + /// Construct a copy of an Element instance Element(const Element& other); diff --git a/ThermoFun/GlobalFunctions.cpp b/ThermoFun/GlobalFunctions.cpp new file mode 100644 index 00000000..3a380dfc --- /dev/null +++ b/ThermoFun/GlobalFunctions.cpp @@ -0,0 +1,36 @@ +#include "GlobalVariables.h" + +namespace ThermoFun { + +auto availableSubstanceTPMethods() -> const std::string +{ + std::string r; + for (auto a : enum_method_substance) + { + r += "{\"method\": {\"" + to_string(a.first) + "\": \"" + a.second + "\"}"; + auto type = (SubstanceTPMethodType) a.first; + if (substance_method_parameters.at(type).size() == 1 && substance_method_parameters.at(type)[0] !="") + { + r += ", \"" + substance_method_parameters.at(type)[0] +"\" : { \"values\": []}}\n"; + } else + r += "}\n"; + } + return r; +} + +auto availableReactionTPMethods() -> const std::string +{ + std::string r; + for (auto a : enum_method_reaction) + { + r += "{\"method\": {\"" + to_string(a.first) + "\": \"" + a.second + "\"}"; + auto type = (ReactionTPMethodType) a.first; + if (reaction_method_parameters.at(type).size() == 1 && reaction_method_parameters.at(type)[0] !="") + { + r += ", \"" + reaction_method_parameters.at(type)[0] +"\" : { \"values\": []}}\n"; + } else + r += "}\n"; + } + return r; +} +} // namespace ThermoFun diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index c62b6706..b032d71e 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -117,7 +117,91 @@ enum ReactionTPMethodType { logk_dolejs_manning10 = 14 }; -const std::map> method_parameters = { +const std::map enum_method_substance = { +{0,"cp_ft_equation"}, +{1,"cp_ft_equation_saxena86"}, +{2,"solute_hkf88_gems"}, +{3,"solute_hkf88_reaktoro"}, +{4,"solute_aknifiev_diamond03"}, +{5,"landau_holland_powell98"}, +{6,"landau_berman88"}, +//{7,"general_equation_of_state"}, +{8,"fug_critical_param"}, +{9,"fluid_prsv"}, +{10,"fluid_churakov_gottschalk"}, +{11,"fluid_soave_redlich_kwong"}, +{12,"fluid_sterner_pitzer"}, +{13,"fluid_peng_robinson78"}, +{14,"fluid_comp_redlich_kwong_hp91"}, +//{15,"fluid_generic"}, +//{16,"fluid_H2O"}, +//{17,"fluid_CO2"}, +//{18,"fluid_CH4"}, +//{19,"fluid_N2"}, +//{20,"fluid_H2"}, +//{21,"fluid_O2"}, +//{22,"fluid_Ar"}, +//{23,"fluid_polar"}, +//{24,"fluid_nonpolar"}, +{25,"water_diel_jnort91_reaktoro"}, +{26,"water_diel_jnort91_gems"}, +{27,"water_diel_sverj14"}, +{28,"water_diel_fern97"}, +{29,"water_eos_hgk84_lvs83_gems"}, +{30,"water_eos_iapws95_gems"}, +{31,"water_eos_hgk84_reaktoro"}, +{32,"water_eos_iapws95_reaktoro"}, +{33,"water_pvt_zhang_duan05"}, +{34,"mv_constant"}, +{35,"mv_equation_dorogokupets88"}, +{36,"mv_equation_berman88"}, +{37,"mv_eos_birch_murnaghan_gott97"}, +{38,"mv_eos_murnaghan_hp98"}, +{39,"mv_eos_tait_hp11"}, +{40,"mv_pvnrt"}, +{41,"solute_holland_powell98"}, +{42,"solute_anderson91"}, +{43,"standard_entropy_cp_integration"} +}; + +const std::map enum_method_reaction = { +{0,"logk_fpt_function"}, +//{1,"adsor_ion_exchange"}, +//{2,"iso_compounds_grichuk88"}, +{3,"logk_nordstrom_munoz88"}, +{4,"logk_1_term_extrap0"}, +{5,"logk_1_term_extrap1"}, +{6,"logk_2_term_extrap"}, +{7,"logk_3_term_extrap"}, +{8,"logk_lagrange_interp"}, +{9,"logk_marshall_frank78"}, +{10,"solute_eos_ryzhenko_gems"}, +{11,"dr_heat_capacity_ft"}, +{12,"dr_volume_fpt"}, +{13,"dr_volume_constant"}, +{14,"logk_dolejs_manning10"} +}; + +const std::map> reaction_method_parameters = { +{ReactionTPMethodType::logk_fpt_function, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::adsor_ion_exchange, {""}}, +{ReactionTPMethodType::iso_compounds_grichuk88, {""}}, +{ReactionTPMethodType::logk_nordstrom_munoz88, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::logk_1_term_extrap0, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::logk_1_term_extrap1, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::logk_2_term_extrap, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::logk_3_term_extrap, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::logk_lagrange_interp, {""}}, +{ReactionTPMethodType::logk_marshall_frank78, {"dr_marshall_franck_coeffs"}}, +{ReactionTPMethodType::solute_eos_ryzhenko_gems, {"dr_ryzhenko_coeffs"}}, +{ReactionTPMethodType::dr_heat_capacity_ft, {"dr_heat_capacity_ft_coeffs"}}, +{ReactionTPMethodType::dr_volume_fpt, {"dr_volume_fpt_coeffs"}}, +{ReactionTPMethodType::dr_volume_constant, {""}}, +{ReactionTPMethodType::logk_dolejs_manning10, {"dr_dolejs_manning10_coeffs"}}, +}; + + +const std::map> substance_method_parameters = { {SubstanceTPMethodType::cp_ft_equation, {"m_heat_capacity_ft_coeffs"} }, {SubstanceTPMethodType::solute_hkf88_gems, {"eos_hkf_coeffs"} }, {SubstanceTPMethodType::solute_hkf88_reaktoro, {"eos_hkf_coeffs"} }, @@ -134,6 +218,7 @@ const std::map> meth {SubstanceTPMethodType::water_eos_iapws95_reaktoro, {""} }, {SubstanceTPMethodType::water_pvt_zhang_duan05, {""} }, {SubstanceTPMethodType::mv_constant, {""} }, +{SubstanceTPMethodType::mv_pvnrt, {""} }, {SubstanceTPMethodType::mv_equation_dorogokupets88, {"m_volume_fpt_coeffs"} }, {SubstanceTPMethodType::mv_equation_berman88, {"m_volume_fpt_coeffs"} }, {SubstanceTPMethodType::mv_eos_birch_murnaghan_gott97, {"eos_birch_murnaghan_coeffs"} }, @@ -152,6 +237,11 @@ const std::map> meth {SubstanceTPMethodType::standard_entropy_cp_integration, {""} } }; +auto availableSubstanceTPMethods() -> const std::string; + +auto availableReactionTPMethods() -> const std::string; + + /// Indexes for species-dependent EoS subroutines used in thrift DOM and ThermoFun class typedef struct { enum type { diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 2778fb32..9d126391 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -11,6 +11,7 @@ #include "ThermoProperties.h" #include "ThermoParameters.h" #include "Common/Exception.h" +#include "Common/ParseJsonToData.h" namespace ThermoFun { @@ -151,6 +152,14 @@ Reaction::Reaction() : pimpl(new Impl()) {} +Reaction::Reaction(std::string jsonReaction) +: pimpl(new Impl()) +{ + Reaction other = parseReaction(jsonReaction); + pimpl = std::move(other.pimpl); + setJsonString(jsonReaction); +} + Reaction::Reaction(const Reaction& other) : pimpl(new Impl(*other.pimpl)) {} @@ -509,5 +518,7 @@ auto Reaction::calc_logK_fT_coefficients() -> vd // setThermoParameters(th_param); } + + } // namespace ThermoFun diff --git a/ThermoFun/Reaction.h b/ThermoFun/Reaction.h index 5997aab1..8d2ca498 100644 --- a/ThermoFun/Reaction.h +++ b/ThermoFun/Reaction.h @@ -22,6 +22,9 @@ class Reaction /// Constrcut a default Reaction instance Reaction(); + /// Constrcut a Reaction instance from a JSON string + Reaction(std::string jsonReaction); + /// Construct a copy of an Reaction instance Reaction(const Reaction& other); diff --git a/ThermoFun/Substance.cpp b/ThermoFun/Substance.cpp index cae85db4..92cde0b1 100644 --- a/ThermoFun/Substance.cpp +++ b/ThermoFun/Substance.cpp @@ -4,6 +4,7 @@ #include "Common/Exception.h" #include "ThermoProperties.h" #include "ThermoParameters.h" +#include "Common/ParseJsonToData.h" namespace ThermoFun { @@ -84,6 +85,14 @@ Substance::Substance() : pimpl(new Impl()) {} +Substance::Substance(std::string jsonSubstance) +: pimpl(new Impl()) +{ + Substance other = parseSubstance(jsonSubstance); + pimpl = std::move(other.pimpl); + setJsonString(jsonSubstance); +} + Substance::Substance(const Substance& other) : pimpl(new Impl(*other.pimpl)) {} diff --git a/ThermoFun/Substance.h b/ThermoFun/Substance.h index ce794166..f83f5ff0 100644 --- a/ThermoFun/Substance.h +++ b/ThermoFun/Substance.h @@ -19,6 +19,9 @@ class Substance public: /// Constrcut a default Substance instance Substance(); + + /// Constrcut a Substance instance from a JSON string + Substance(std::string jsonSubstance); /// Construct a copy of an Substance instance Substance(const Substance& other); diff --git a/ThermoFun/ThermoFun.pri b/ThermoFun/ThermoFun.pri index 3230bf9a..868ec82e 100644 --- a/ThermoFun/ThermoFun.pri +++ b/ThermoFun/ThermoFun.pri @@ -82,6 +82,7 @@ $$PWD/Common/formulaparser.cpp \ # ThermoFun $$PWD/Element.cpp \ + $$PWD/GlobalFunctions.cpp \ $$PWD/Substance.cpp \ $$PWD/Reaction.cpp \ $$PWD/Substances/Solute/SoluteAnderson91.cpp \ diff --git a/pytests/test_database.py b/pytests/test_database.py index 881bc153..e5445a76 100644 --- a/pytests/test_database.py +++ b/pytests/test_database.py @@ -60,3 +60,110 @@ def test_formula_parser(self): assert elements[list(elements.keys())[0]] == 1 assert elements[list(elements.keys())[1]] == 4 assert elements[list(elements.keys())[2]] == 0 + + def test_add_json_reaction_substance(self): + reacLit = R''' +{ + "TPMethods":[ + { + "dr_ryzhenko_coeffs":{ + "values":[ + 2.426, + 2.899, + -662.33 + ] + }, + "method":{ + "10":"solute_eos_ryzhenko_gems" + } + } + ], + "datasources":"Migdisov et al., 2011", + "equation":"Co+2 + 4Cl- = CoCl4-2R", + "symbol":"CoCl4-2R" +} +''' + substLit = R''' +{ + "Pst": 100000, + "TPMethods": [ + { + "eos_hkf_coeffs": { + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ], + "units": [ + "cal/mol/bar", + "cal/mol", + "cal*K/mol/bar", + "cal*K/mol", + "cal/K/mol", + "cal*K/mol", + "cal/mol" + ], + "values": [ + -0.12252, + -893.56, + 5.3191, + -24095, + 15.2013, + -46234, + 147690 + ] + }, + "method": { + "3": "solute_hkf88_reaktoro" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "datasources": [ + "Shock, 1997a" + ], + "formula": "Co+2", + "formula_charge": 2, + "name": "Co+2", + "reaction": "Co+2", + "sm_enthalpy": { + "values": [ + -13900 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + -27 + ] + }, + "sm_gibbs_energy": { + "values": [ + -13000 + ], + "units": [ + "J/mol" + ] + }, + "symbol": "Co+2_string_lit" +} +''' + self.database.addReaction(reacLit) + self.database.addSubstance(substLit) + subst = thermofun.Substance(substLit) + assert self.database.getReaction("CoCl4-2R").equation() == "Co+2 + 4Cl- = CoCl4-2R" + assert self.database.getSubstance("Co+2_string_lit").thermoParameters().HKF_parameters[0] == -0.12252 # "cal/(mol*bar)" + assert subst.thermoReferenceProperties().gibbs_energy.val == -13000.0 # J/mol + diff --git a/python/pyThermoFun/PyThermoFun.cpp b/python/pyThermoFun/PyThermoFun.cpp index e123c942..f4a75572 100644 --- a/python/pyThermoFun/PyThermoFun.cpp +++ b/python/pyThermoFun/PyThermoFun.cpp @@ -17,6 +17,7 @@ // along with ThermoFun code. If not, see . #include "PyThermoFun.hpp" +#include "ThermoFun/GlobalVariables.h" using namespace ThermoFun; PYBIND11_MODULE(PyThermoFun, m) @@ -42,4 +43,7 @@ PYBIND11_MODULE(PyThermoFun, m) exportSubstance(m); exportReaction(m); exportElement(m); -} \ No newline at end of file + + m.def("availableSubstanceTPMethods", availableSubstanceTPMethods, "list of JSONs templates of avialable substance methods."); + m.def("availableReactionTPMethods", availableReactionTPMethods, "list of JSONs templates of avialable reaction methods."); +} diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index ad1c2a77..ceb879a7 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -34,20 +34,42 @@ void exportDatabase(py::module& m) auto appendData1 = static_cast(&Database::appendData); auto appendData2 = static_cast, std::string)>(&Database::appendData); + auto addElement1 = static_cast(&Database::addElement); + auto addElement2 = static_cast(&Database::addElement); + auto setElement1 = static_cast(&Database::setElement); + auto setElement2 = static_cast(&Database::setElement); + + auto addSubstance1 = static_cast(&Database::addSubstance); + auto addSubstance2 = static_cast(&Database::addSubstance); + auto setSubstance1 = static_cast(&Database::setSubstance); + auto setSubstance2 = static_cast(&Database::setSubstance); + + auto addReaction1 = static_cast(&Database::addReaction); + auto addReaction2 = static_cast(&Database::addReaction); + auto setReaction1 = static_cast(&Database::setReaction); + auto setReaction2 = static_cast(&Database::setReaction); + + py::class_(m, "Database") .def(py::init<>()) .def(py::init()) .def(py::init()) .def("appendData", appendData1, "Append records to the database from a file.") .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") - .def("addElement", &Database::addElement, "Add an Element instance in the database.") - .def("setElement", &Database::setElement, "Sets a Element in the database. If substance exists the record will be overwritten") + .def("addElement", addElement1, "Add an Element instance in the database. If the element with the symbol exists the record will not be added.") + .def("setElement", setElement1, "Sets an Element in the database. If the element with the symbol exists the record will be overwritten.") + .def("addElement", addElement2, "Add an Element instance in the database from a JSON string. If the element with the symbol exists the record will not be added.") + .def("setElement", setElement2, "Sets an Element in the database from a JSON string. If the element with the symbol exists the record will be overwritten.") .def("addMapElements", &Database::addMapElements, "Add a map of Elements in the database.") - .def("addSubstance", &Database::addSubstance, "Add an Substance instance in the database.") - .def("setSubstance", &Database::setSubstance, "Sets a substance in the database. If substance exists the record will be overwritten") + .def("addSubstance", addSubstance1, "Add a Substance instance in the database. If the substance with the symbol exists the record will not be added.") + .def("setSubstance", setSubstance1, "Sets a substance in the database. If the substance with the symbol exists the record will be overwritten.") + .def("addSubstance", addSubstance2, "Add a Substance instance in the database from a JSON string. If the substance with the symbol exists the record will not be added") + .def("setSubstance", setSubstance2, "Sets a substance in the database from a JSON string. If the substance with the symbol exists the record will be overwritten.") .def("addMapSubstances", &Database::addMapSubstances, "Add a map of Substances in the database.") - .def("addReaction", &Database::addReaction, "Add an Reaction instance in the database.") - .def("setReaction", &Database::setReaction, "Sets a reaction in the database. If reaction exists the record will be overwritten") + .def("addReaction", addReaction1, "Add a Reaction instance in the database. If the reaction with the symbol exists the record will not be added.") + .def("setReaction", setReaction1, "Set a reaction in the database. If the reaction with the symbol exists the record will be overwritten.") + .def("addReaction", addReaction2, "Add a Reaction instance in the database from a JSON string. If the reaction with the symbol exists the record will not be added.") + .def("setReaction", setReaction2, "Set a reaction in the database from a JSON string. If the reaction with the symbol exists the record will be overwritten.") .def("addMapReactions", &Database::addMapReactions, "Add a map pf Reactions in the database.") .def("getElements", &Database::getElements, "Return all elements in the database") .def("getSubstances", &Database::getSubstances, "Return all substances in the database") diff --git a/python/pyThermoFun/pyElement.cpp b/python/pyThermoFun/pyElement.cpp index 02a3467b..4cc8f60d 100644 --- a/python/pyThermoFun/pyElement.cpp +++ b/python/pyThermoFun/pyElement.cpp @@ -29,6 +29,8 @@ void exportElement(py::module& m) { py::class_(m, "Element") .def(py::init<>()) + .def(py::init()) + .def(py::init()) .def("setName", &Element::setName, "Set the name of the element") .def("setSymbol", &Element::setSymbol, "Set the symbol of the element") .def("setMolarMass", &Element::setMolarMass, "Set the molar mass of the element (in units of g/mol)") @@ -54,4 +56,4 @@ void exportElement(py::module& m) ; } -} \ No newline at end of file +} diff --git a/python/pyThermoFun/pyReaction.cpp b/python/pyThermoFun/pyReaction.cpp index 1a636e04..4ba07270 100644 --- a/python/pyThermoFun/pyReaction.cpp +++ b/python/pyThermoFun/pyReaction.cpp @@ -33,6 +33,7 @@ void exportReaction(py::module& m) py::class_(m, "Reaction") .def(py::init<>()) .def(py::init()) + .def(py::init()) .def("setName", &Reaction::setName,"Set the name of the Reaction.") .def("setSymbol", &Reaction::setSymbol,"Set the symbol of the Reaction.") .def("setEquation", &Reaction::setEquation,"Set the equation of the Reaction") diff --git a/python/pyThermoFun/pySubstance.cpp b/python/pyThermoFun/pySubstance.cpp index 8cfc90c4..df72f1f6 100644 --- a/python/pyThermoFun/pySubstance.cpp +++ b/python/pyThermoFun/pySubstance.cpp @@ -32,6 +32,7 @@ void exportSubstance(py::module& m) py::class_(m, "Substance") .def(py::init<>()) .def(py::init()) + .def(py::init()) .def("setName", &Substance::setName, "Set the name of the Substance.") .def("setSymbol", &Substance::setSymbol, "Set the symbol of the Substance.") .def("setFormula", &Substance::setFormula, "Set the formula of the Substance.") @@ -78,4 +79,4 @@ void exportSubstance(py::module& m) ; } -} \ No newline at end of file +} diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index b1600f97..2832092c 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -1,5 +1,6 @@ #include "ThermoFun.h" #include "ThermoFun/Common/formuladata.h" +#include "GlobalVariables.h" //#include "ThermoFun/Common/ThermoScalar.hpp" using namespace std; using namespace ThermoFun; @@ -68,23 +69,137 @@ auto P = 1e5; - engine.thermoPropertiesReaction(298.15, P, "NaHCO3@"); - auto tps = engine.thermoPropertiesSubstance(298.15, P, "NaHCO3@"); +// engine.thermoPropertiesReaction(298.15, P, "NaHCO3@"); +// auto tps = engine.thermoPropertiesSubstance(298.15, P, "NaHCO3@"); - ThermoEngine engine2("slop98-thermofun.json"); + //ThermoEngine engine2("slop98-thermofun.json"); //auto P = 1e5; - auto tpr = engine2.thermoPropertiesReaction(298.15, P, "Cal = Ca+2 + CO3-2"); + // auto tpr = engine2.thermoPropertiesReaction(298.15, P, "Cal = Ca+2 + CO3-2"); - auto elements = engine2.parseSubstanceFormula("H2O@"); + //auto elements = engine2.parseSubstanceFormula("H2O@"); Reaction reac; reac.fromEquation("H2O@ = H+ + OH-"); - auto waterprop = engine2.thermoPropertiesReaction(298.15, P, "H2O@ = H+ + OH-"); + //auto waterprop = engine2.thermoPropertiesReaction(298.15, P, "H2O@ = H+ + OH-"); + + availableSubstanceTPMethods(); + + std::string substLit = R"( + { + "Pst":100000, + "TPMethods":[ + { + "eos_hkf_coeffs":{ + "names":[ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ], + "units":[ + "cal/mol/bar", + "cal/mol", + "cal*K/mol/bar", + "cal*K/mol", + "cal/K/mol", + "cal*K/mol", + "cal/mol" + ], + "values":[ + -1.2252e-1, + -8.9356e2, + 5.3191, + -2.4095e4, + 15.2013, + -4.6234e4, + 1.4769e5 + ] + }, + "method":{ + "3":"solute_hkf88_reaktoro" + } + } + ], + "Tst":298.15, + "aggregate_state":{ + "4":"AS_AQUEOUS" + }, + "class_":{ + "2":"SC_AQSOLUTE" + }, + "datasources":[ + "Shock, 1997a" + ], + "formula":"Co+2", + "formula_charge":2, + "name":"Co+2", + "reaction":"Co+2", + "sm_enthalpy":{ + "values":[ + -13900 + ], + "units":[ + "J/mol" + ] + }, + "sm_entropy_abs":{ + "values":[ + -27.000 + ] + }, + "sm_gibbs_energy":{ + "values":[ + -13000 + ], + "units":[ + "J/mol" + ] + }, + "symbol":"Co+2_string_lit" + } + )"; + + std::string reacLit = R"( + { + "TPMethods": [ + { + "dr_ryzhenko_coeffs": { + "values": [ + 2.426 + 2.899, + -662.33 + ] + }, + "method": { + "10": "solute_eos_ryzhenko_gems" + } + } + ], + "datasources": "Migdisov et al., 2011", + "equation": "Co+2 + 4Cl- = CoCl4-2R", + "symbol": "CoCl4-2R" + } + )"; + + Substance subst(substLit); + availableReactionTPMethods(); + + db.addSubstance(substLit); + db.addReaction(reacLit); + + P = 800e5; + + ThermoEngine engine3(db); + auto res5 = engine3.thermoPropertiesSubstance(473, P, "Co+2_string_lit"); + auto res6 = engine3.thermoPropertiesReaction(673, P, "CoCl4-2R"); // batch.thermoPropertiesReaction(25, 1, "H2O@ = H+ + OH-", "logKr").toCSV("test_reac.cvs"); // batch.thermoPropertiesReaction(25, 1, "Al+3 + 4H2O@ + 0Ca+2 = 1Al(OH)4- + 4 \nH+", "logKr").toCSV("test_reac2.cvs"); From 75ebd037cf64ec8fa286bc05c66b4dc0a0f6b108 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sat, 26 Jun 2021 19:44:20 +0200 Subject: [PATCH 108/190] functions to list available properties to calculate --- ThermoFun/GlobalFunctions.cpp | 25 +++++++++++++++++++++++++ ThermoFun/GlobalVariables.h | 4 +++- python/pyThermoFun/PyThermoFun.cpp | 2 ++ tests/interfaceTest/src/main.cpp | 2 ++ 4 files changed, 32 insertions(+), 1 deletion(-) diff --git a/ThermoFun/GlobalFunctions.cpp b/ThermoFun/GlobalFunctions.cpp index 3a380dfc..3d5627c0 100644 --- a/ThermoFun/GlobalFunctions.cpp +++ b/ThermoFun/GlobalFunctions.cpp @@ -1,4 +1,5 @@ #include "GlobalVariables.h" +#include "Batch/ThermoBatch.h" namespace ThermoFun { @@ -18,6 +19,30 @@ auto availableSubstanceTPMethods() -> const std::string return r; } +auto scanProperties(const std::string& what) -> const std::string +{ + std::string r = "property (unit)\n---------------\n"; + for (auto a: defaultPropertyNames) + { + if (a.second == what) + { + r += a.first + " ("; + r += defaultPropertyUnits.at(a.first)+ ")\n"; + } + } + return r; +} + +auto availablePropertiesSubstance() -> const std::string +{ + return scanProperties("substance"); +} + +auto availablePropertiesReaction() -> const std::string +{ + return scanProperties("reaction"); +} + auto availableReactionTPMethods() -> const std::string { std::string r; diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index b032d71e..20456ae5 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -237,9 +237,11 @@ const std::map> subs {SubstanceTPMethodType::standard_entropy_cp_integration, {""} } }; -auto availableSubstanceTPMethods() -> const std::string; +auto availableSubstanceTPMethods() -> const std::string; auto availableReactionTPMethods() -> const std::string; +auto availablePropertiesReaction() -> const std::string; +auto availablePropertiesSubstance() -> const std::string; /// Indexes for species-dependent EoS subroutines used in thrift DOM and ThermoFun class diff --git a/python/pyThermoFun/PyThermoFun.cpp b/python/pyThermoFun/PyThermoFun.cpp index f4a75572..be8a76b7 100644 --- a/python/pyThermoFun/PyThermoFun.cpp +++ b/python/pyThermoFun/PyThermoFun.cpp @@ -46,4 +46,6 @@ PYBIND11_MODULE(PyThermoFun, m) m.def("availableSubstanceTPMethods", availableSubstanceTPMethods, "list of JSONs templates of avialable substance methods."); m.def("availableReactionTPMethods", availableReactionTPMethods, "list of JSONs templates of avialable reaction methods."); + m.def("availablePropertiesSubstance", availableReactionTPMethods, "list of available properties to calculate for a substance record."); + m.def("availablePropertiesReaction", availableReactionTPMethods, "list of available properties to calculate for a reaction record."); } diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 2832092c..081b9a84 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -191,6 +191,8 @@ Substance subst(substLit); availableReactionTPMethods(); + std::cout << availablePropertiesReaction()<< endl; + std::cout << availablePropertiesSubstance() << endl; db.addSubstance(substLit); db.addReaction(reacLit); From a9b65996f668bbd5edff1650e8f15c5fad763664 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sat, 26 Jun 2021 19:53:07 +0200 Subject: [PATCH 109/190] functions to list available properties to calculate --- python/pyThermoFun/PyThermoFun.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/python/pyThermoFun/PyThermoFun.cpp b/python/pyThermoFun/PyThermoFun.cpp index be8a76b7..46709ce3 100644 --- a/python/pyThermoFun/PyThermoFun.cpp +++ b/python/pyThermoFun/PyThermoFun.cpp @@ -46,6 +46,6 @@ PYBIND11_MODULE(PyThermoFun, m) m.def("availableSubstanceTPMethods", availableSubstanceTPMethods, "list of JSONs templates of avialable substance methods."); m.def("availableReactionTPMethods", availableReactionTPMethods, "list of JSONs templates of avialable reaction methods."); - m.def("availablePropertiesSubstance", availableReactionTPMethods, "list of available properties to calculate for a substance record."); - m.def("availablePropertiesReaction", availableReactionTPMethods, "list of available properties to calculate for a reaction record."); + m.def("availablePropertiesSubstance", availablePropertiesSubstance, "list of available properties to calculate for a substance record."); + m.def("availablePropertiesReaction", availablePropertiesReaction, "list of available properties to calculate for a reaction record."); } From 051cecd07a5295fde8b1687369c7ce9e143c82f1 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sat, 26 Jun 2021 20:31:28 +0200 Subject: [PATCH 110/190] reaction with equation gets split in reactants --- ThermoFun/Common/ParseJsonToData.cpp | 3 ++ tests/interfaceTest/src/main.cpp | 45 +++++++++++++++++++++++++++- 2 files changed, 47 insertions(+), 1 deletion(-) diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index 0f9b9062..4c1b4856 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -608,7 +608,10 @@ auto parseReaction(const std::string &data) -> Reaction if (j.contains("equation")) if (!j["equation"].is_null()) + { r.setEquation(j["equation"]); + r.fromEquation(r.equation()); + } if (j.contains("limitsTP")) if (!j["limitsTP"].is_null()) diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 081b9a84..32c2d887 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -173,7 +173,7 @@ { "dr_ryzhenko_coeffs": { "values": [ - 2.426 + 2.426, 2.899, -662.33 ] @@ -197,12 +197,55 @@ db.addSubstance(substLit); db.addReaction(reacLit); + std::string reacLit2 = R"( + { + "TPMethods":[ + { + "dr_ryzhenko_coeffs":{ + "values":[ + 3.61, + 1.563, + -193.7 + ] + }, + "method":{ + "10":"solute_eos_ryzhenko_gems" + } + } + ], + "datasources":"Migdisov et al., 2016", + "equation":"LaSO4+_mi = La+3 + SO4-2", + "symbol":"LaSO4+_mi" + } + )"; + std::string substLit2 = R"( + { + "symbol": "LaSO4+_mi", + "formula": "LaSO4+", + "reaction": "LaSO4+_mi", + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "Tst": 298.15, + "Pst": 100000 + } + )"; + P = 800e5; + db.addReaction(reacLit2); + db.addSubstance(substLit2); + ThermoEngine engine3(db); auto res5 = engine3.thermoPropertiesSubstance(473, P, "Co+2_string_lit"); auto res6 = engine3.thermoPropertiesReaction(673, P, "CoCl4-2R"); + auto res7 = engine3.thermoPropertiesSubstance(473, P, "LaSO4+_mi"); + auto res8 = engine3.thermoPropertiesSubstance(473, P, "La(SO4)+"); + // batch.thermoPropertiesReaction(25, 1, "H2O@ = H+ + OH-", "logKr").toCSV("test_reac.cvs"); // batch.thermoPropertiesReaction(25, 1, "Al+3 + 4H2O@ + 0Ca+2 = 1Al(OH)4- + 4 \nH+", "logKr").toCSV("test_reac2.cvs"); From f6257c65eab7fabce3576c205b846effb155cfd0 Mon Sep 17 00:00:00 2001 From: dmiron Date: Sat, 26 Jun 2021 21:01:51 +0200 Subject: [PATCH 111/190] test for calc reacdc props --- pytests/mines16-sub-thermofun.json | 288 + pytests/mines16-thermofun.json | 59798 +++++++++++++++++++++++++++ pytests/test_thermoengine.py | 32 + 3 files changed, 60118 insertions(+) create mode 100644 pytests/mines16-sub-thermofun.json create mode 100644 pytests/mines16-thermofun.json diff --git a/pytests/mines16-sub-thermofun.json b/pytests/mines16-sub-thermofun.json new file mode 100644 index 00000000..8da7e037 --- /dev/null +++ b/pytests/mines16-sub-thermofun.json @@ -0,0 +1,288 @@ +{ + "datasources": [ + "db.thermohub.org" + ], + "date": "06.03.2021 10:44:52", + "elements": [ + ], + "reactions": [ + ], + "substances": [ + { + "Pst": 100000, + "TPMethods": [ + { + "method": { + "32": "water_eos_iapws95_reaktoro" + } + }, + { + "method": { + "25": "water_diel_jnort91_reaktoro" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "datasources": [ + "SUPCRT:1992:prog: " + ], + "formula": "H2O@", + "formula_charge": 0, + "name": "H2O l", + "sm_enthalpy": { + "units": [ + "J/mol" + ], + "values": [ + -285881 + ] + }, + "sm_entropy_abs": { + "units": [ + "J/(mol*K)" + ], + "values": [ + 69.922996520996 + ] + }, + "sm_gibbs_energy": { + "units": [ + "J/mol" + ], + "values": [ + -237183 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 75.360527038574 + ] + }, + "sm_volume": { + "errors": [ + 0 + ], + "units": [ + "J/bar" + ], + "values": [ + 1.8068397045136 + ] + }, + "symbol": "H2O@" + }, + { + "Pst": 100000, + "TPMethods": [ + { + "eos_hkf_coeffs": { + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "values": [ + -0.27880001068115, + -1438.2399902344, + 10.960200309753, + -21844, + 4.2393999099731, + -106122, + 215720.015625, + 0 + ] + }, + "method": { + "3": "solute_hkf88_reaktoro" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "datasources": [ + "Slop98_dat:1998:data: " + ], + "formula": "La+3", + "formula_charge": 3, + "name": "La+3 ion", + "sm_enthalpy": { + "units": [ + "J/mol" + ], + "values": [ + -709606 + ] + }, + "sm_entropy_abs": { + "units": [ + "J/(mol*K)" + ], + "values": [ + -217.57000732422 + ] + }, + "sm_gibbs_energy": { + "units": [ + "J/mol" + ], + "values": [ + -686176 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + -154.7200012207 + ] + }, + "sm_volume": { + "errors": [ + 0 + ], + "units": [ + "J/bar" + ], + "values": [ + -3.9261000156403 + ] + }, + "symbol": "La+3" + }, + { + "Pst": 100000, + "TPMethods": [ + { + "eos_hkf_coeffs": { + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "values": [ + 0.83013999462128, + -198.45999145508, + -6.2122001647949, + -26970, + 1.6399999856949, + -179979.984375, + 314630, + 0 + ] + }, + "method": { + "3": "solute_hkf88_reaktoro" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "datasources": [ + "Slop98_dat:1998:data: " + ], + "formula": "SO4-2", + "formula_charge": -2, + "name": "SO4-2 ion", + "sm_enthalpy": { + "units": [ + "J/mol" + ], + "values": [ + -909602 + ] + }, + "sm_entropy_abs": { + "units": [ + "J/(mol*K)" + ], + "values": [ + 18.82799911499 + ] + }, + "sm_gibbs_energy": { + "units": [ + "J/mol" + ], + "values": [ + -744459 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + -266.08999633789 + ] + }, + "sm_volume": { + "errors": [ + 0 + ], + "units": [ + "J/bar" + ], + "values": [ + 1.2918000221252 + ] + }, + "symbol": "SO4-2" + } + ], + "thermodataset": [ + "mines16" + ] +} diff --git a/pytests/mines16-thermofun.json b/pytests/mines16-thermofun.json new file mode 100644 index 00000000..8fd2d9cd --- /dev/null +++ b/pytests/mines16-thermofun.json @@ -0,0 +1,59798 @@ +{ + "datasources": [ + "db.thermohub.org" + ], + "date": "06.03.2021 10:44:52", + "elements": [ + { + "atomic_mass": { + "name": "M0i", + "values": [ + 0 + ] + }, + "class_": { + "4": "CHARGE" + }, + "datasources": [ + "Mines16" + ], + "entropy": { + "name": "S0i", + "values": [ + -65.3399963378906 + ] + }, + "symbol": "Zz" + }, + { + "atomic_mass": { + "name": "M0i", + "values": 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}, + "sm_gibbs_energy": { + "errors": [ + 100 + ], + "units": [ + "J/mol" + ], + "values": [ + -95300 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 29.139453887939 + ] + }, + "sm_volume": { + "errors": [ + 0.019999999552965 + ], + "units": [ + "J/bar" + ], + "values": [ + 2478.9699707031 + ] + }, + "symbol": "HCl" + }, + { + "Pst": 100000, + "TPMethods": [ + { + "limitsTP": { + "lowerT": 273.15, + "range": true, + "upperT": 2500.15 + }, + "m_heat_capacity_ft_coeffs": { + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "values": [ + 6.8449997901917, + 0.013009999878704, + -410800, + 400.70001220703, + 1.9110000266664e-06, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ] + }, + "method": { + "0": "cp_ft_equation" + } + }, + { + "eos_gas_crit_props": { + "names": [ + "Tcr", + "Pcr", + "W", + "k1" + ], + "units": [ + "K", + "bar", + "", + "" + ], + "values": [ + 461, + 64.800003051758, + 0.3289999961853, + 0, + 0, + 0, + 0 + ] + }, + "method": { + "9": "fluid_prsv" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "0": "AS_GAS" + }, + "class_": { + "1": "SC_GASFLUID" + }, + "datasources": [ + "R&H:1995:compil: ", + "Reid_al:1987:compil: " + ], + "formula": "HF", + "formula_charge": 0, + "name": "HF g", + "sm_enthalpy": { + "errors": [ + 700 + ], + "units": [ + "J/mol" + ], + "values": [ + -273300 + ] + }, + "sm_entropy_abs": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 173.80000305176 + ] + }, + "sm_gibbs_energy": { + "errors": [ + 700 + ], + "units": [ + "J/mol" + ], + "values": [ + -275400 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 29.544996261597 + ] + }, + "sm_volume": { + "errors": [ + 0.019999999552965 + ], + "units": [ + "J/bar" + ], + "values": [ + 2478.9699707031 + ] + }, + "symbol": "HF" + } + ], + "thermodataset": [ + "mines16" + ] +} \ No newline at end of file diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index b3a235ca..34f23efa 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -36,3 +36,35 @@ def test_properties_reaction(self): assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_volume.val == pytest.approx(-60.00281, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_enthalpy.val == pytest.approx(-1139970.03233, 1e-5, 1e-14) + def test_properties_substance_from_reaction(self): + reacLit2 = '''{ + "TPMethods":[ + { + "dr_ryzhenko_coeffs":{ + "values":[ + 3.61, + 1.563, + -193.7 + ] + }, + "method":{ + "10":"solute_eos_ryzhenko_gems" + } + } + ], + "datasources":"Migdisov et al., 2016", + "equation":"LaSO4+_mi = La+3 + SO4-2", + "symbol":"LaSO4+_mi" + }''' + substLit2 = '''{ + "symbol": "LaSO4+_mi", + "formula": "LaSO4+", + "reaction": "LaSO4+_mi" + }''' + db = thermofun.Database('pytests/mines16-sub-thermofun.json') + db.addReaction(reacLit2) + db.addSubstance(substLit2) + engine3 = thermofun.ThermoEngine(db) + assert engine3.thermoPropertiesSubstance(473.15, 0, "LaSO4+_mi").gibbs_energy.val == pytest.approx(-1426099.716850813, 1e-5, 1e-14) + assert engine3.thermoPropertiesSubstance(473.15, 0, "LaSO4+_mi").volume.val == pytest.approx(-1.883700250726727, 1e-5, 1e-14) + assert engine3.thermoPropertiesSubstance(473.15, 0, "LaSO4+_mi").entropy.val == pytest.approx(-168.47492835119232, 1e-5, 1e-14) From 4762e1254800356c780a449d5acd7e5208fd0163 Mon Sep 17 00:00:00 2001 From: svetad Date: Fri, 1 Oct 2021 18:31:09 +0300 Subject: [PATCH 112/190] Moved implementation to ChemicalFun --- ThermoFun/Common/formuladata.cpp | 449 ----------------------------- ThermoFun/Common/formuladata.h | 336 --------------------- ThermoFun/Common/formulaparser.cpp | 360 ----------------------- ThermoFun/Common/formulaparser.h | 167 ----------- ThermoFun/Database.cpp | 50 +++- ThermoFun/Database.h | 5 + ThermoFun/Element.cpp | 35 +++ ThermoFun/Element.h | 10 + ThermoFun/ThermoEngine.cpp | 4 +- ThermoFun/ThermoFun.pri | 8 +- 10 files changed, 91 insertions(+), 1333 deletions(-) delete mode 100644 ThermoFun/Common/formuladata.cpp delete mode 100644 ThermoFun/Common/formuladata.h delete mode 100644 ThermoFun/Common/formulaparser.cpp delete mode 100644 ThermoFun/Common/formulaparser.h diff --git a/ThermoFun/Common/formuladata.cpp b/ThermoFun/Common/formuladata.cpp deleted file mode 100644 index c6b320ba..00000000 --- a/ThermoFun/Common/formuladata.cpp +++ /dev/null @@ -1,449 +0,0 @@ -#include -#include "formuladata.h" -#include "formulaparser.h" -#include "Element.h" -#include "Exception.h" -// JSON -#include - -using json = nlohmann::json; - -using namespace std; - -namespace ThermoFun { -using ElementsMap = std::map; -const short SHORT_EMPTY_ = -32768; - -DBElementsData ChemicalFormula::dbElements= DBElementsData(); -//vector ChemicalFormula::queryFields = -//{ -// "_id", -// "_type", -// "_label", -// "properties.symbol", -// "properties.class_" , -// "properties.isotope_mass", -// "properties.atomic_mass.values.0", -// "properties.entropy.values.0", -// "properties.heat_capacity.values.0", -// "properties.volume.values.0", -// "properties.valences.0", -// "properties.number", -// "properties.name" -//}; - -// Construct key from elements document values -ElementKey::ElementKey(const std::string& asymbol, const string &aclass_, const std::string& aisotope ): - symbol(asymbol) -{ - json j = json::parse(aclass_); - isotope = 0; - if( !aisotope.empty() ) - isotope = stoi(aisotope); - class_ = stoi(j.begin().key()); -} - -void ElementKey::classIsotopeFrom(const string& typeline) -{ - class_ = 0; // ElementClass::ELEMENT schema.enumdef->getId( "ELEMENT" ); - isotope = 0; - - if( typeline == CHARGE_CLASS ) - class_ = 4; // ElementClass::CHARGE schema.enumdef->getId( "CHARGE" ); - else - if( typeline == NOISOTOPE_CLASS || typeline == "v" ) - { - - } - else -// if( jsonio::is( isotope, typeline.c_str()) ) -// class_ = 1; // ElementClass::ISOTOPE schema.enumdef->getId( "ISOTOPE" ); -// else - isotope = 0; - //cout << typeline << " class_ " << class_ << " isotope " << isotope << endl; - -} - -string ElementKey::formulaKey() const -{ - string _key= symbol; - if( class_ != 0 ) - _key+= "|" + to_string(class_); - if( isotope != 0 ) - _key+= "|" + to_string(isotope); - - return _key; -} - -// Reads data from JsonDom (fromm real record) -void ElementKey::fromElementNode( const std::string& element ) -{ - json j = json::parse(element); - - if (j.contains("symbol")) - symbol = j["symbol"].get(); - else - funError("Undefined symbol.", "Element ", __LINE__, __FILE__ ); - if (j.contains("isotope_mass")) - isotope = j["isotope_mass"].get(); - else - isotope = 0; - if (j.contains("class_")) - class_ = stoi(j["class_"].begin().key()); - else - class_ = 0; -} - -bool operator <( const ElementKey& iEl, const ElementKey& iEr) -{ - if( iEl.symbol < iEr.symbol ) - return true; - if(iEl.symbol == iEr.symbol ) - { - if( iEl.class_ < iEr.class_ ) - return true; - else - if( iEl.class_ == iEr.class_ ) - return ( iEl.isotope < iEr.isotope ); - } - return false; -} - -bool operator >( const ElementKey& iEl, const ElementKey& iEr) -{ - if( iEl.symbol > iEr.symbol ) - return true; - if(iEl.symbol == iEr.symbol ) - { - if( iEl.class_ > iEr.class_ ) - return true; - else - if( iEl.class_ == iEr.class_ ) - return ( iEl.isotope > iEr.isotope ); - } - return false; -} - -bool operator ==( const ElementKey& iEl, const ElementKey& iEr) -{ - return (iEl.symbol == iEr.symbol) && - (iEl.class_ == iEr.class_) && - (iEl.isotope == iEr.isotope) ; -} - -bool operator !=( const ElementKey& iEl, const ElementKey& iEr) -{ - return !(iEl==iEr); -} - -//------------------------------------------------------------- - -void FormulaToken::setFormula( const string& aformula ) -{ - clear(); - formula = aformula; - formula.erase(std::remove(formula.begin(), formula.end(), '\"'), formula.end()); - ChemicalFormulaParser formparser; - list icterms = formparser.parse( formula ); - unpack( icterms ); - aZ = calculateCharge(); -} - - -// unpack list of terms to data -void FormulaToken::unpack( list& itt_ ) -{ - list::iterator itr; - itr = itt_.begin(); - while( itr != itt_.end() ) - { - ElementKey key( itr->ick, itr->ick_iso ); - - if( itr->val == SHORT_EMPTY_ ) - { auto itrdb = ChemicalFormula::getDBElements().find(key); - if( itrdb != ChemicalFormula::getDBElements().end() ) - itr->val = itrdb->second.valence; - } - datamap.push_back( FormulaValues( key, itr->stoich, itr->val )); - elements.insert(key); - if (elements_map.find(key) != elements_map.end()) - elements_map.at(key) += itr->stoich; - else - elements_map.insert(pair(key,itr->stoich)); -// coefficients.push_back(itr->stoich); - itr++; - } -} - -double FormulaToken::calculateCharge() -{ - double Zz=0.0; - auto itr = datamap.begin(); - while( itr != datamap.end() ) - { - if( itr->key.Class() != 4 /*CHARGE*/ && - itr->valence != SHORT_EMPTY_ ) - Zz += itr->stoichCoef * itr->valence; - itr++; - } - return Zz; -} - - -void FormulaToken::clear() -{ - datamap.clear(); - elements.clear(); - elements_map.clear(); - aZ = 0.; -} - - -bool FormulaToken::checkElements( const string& aformula ) -{ - string notPresent = testElements( aformula ); - return notPresent.empty(); -} - -void FormulaToken::exeptionCheckElements( const string& subreacKey, const string& aformula ) -{ - string notPresent = testElements( aformula ); - if( !notPresent.empty() ) - { - string msg = "Invalid Elements: "; - msg += notPresent; - msg += "\n in formula in record: \n"; - msg += subreacKey; - funError("Invalid symbol", msg, __LINE__, __FILE__); - } -} - -// Test all IComps in DB -string FormulaToken::testElements( const string& aformula ) -{ - string notPresent = ""; - setFormula( aformula ); - - auto itr = datamap.begin(); - while( itr != datamap.end() ) - { - if( ChemicalFormula::getDBElements().find(itr->key) == - ChemicalFormula::getDBElements().end() ) - notPresent += itr->key.Symbol() + ";"; - itr++; - } - return notPresent; -} - -void FormulaToken::calcFormulaProperites( FormulaProperites& propert ) -{ - double Sc; - int valence; - propert.formula = formula; - propert.charge = propert.atomic_mass = 0.0; - propert.elemental_entropy = propert.atoms_formula_unit = 0.0; - - auto itr = datamap.begin(); - while( itr != datamap.end() ) - { - auto itrdb = ChemicalFormula::getDBElements().find(itr->key); - if( itrdb == ChemicalFormula::getDBElements().end() ) - funError("Invalid symbol", itr->key.Symbol(), __LINE__, __FILE__); - - Sc = itr->stoichCoef; - propert.atoms_formula_unit += Sc; - propert.atomic_mass += Sc * itrdb->second.atomic_mass; - propert.elemental_entropy += Sc * itrdb->second.entropy; - - valence = itr->valence; - if( valence == SHORT_EMPTY_ ) - valence = itrdb->second.valence; - if( itr->key.Class() != 4 /*CHARGE*/ ) - propert.charge += Sc * valence; - - itr++; - } -} - - -// Get a row of stoichiometry matrix -vector FormulaToken::makeStoichiometryRowOld( const vector& sysElemens ) -{ - double ai = 0; - vector rowA; - - auto itel = sysElemens.begin(); - while( itel != sysElemens.end() ) - { - ai=0.; - const ElementKey& elkey = *itel; - if( elements.find(elkey) != elements.end() ) - { - for(unsigned int ii=0; iikey ) - { - double Zzval = itr->stoichCoef; - - if( fabs( (aZ - Zzval) ) > 1e-6 ) - { - string str = "In the formula: "; - str += formula + "\n calculated charge: "; - str += to_string(aZ) + " != " + to_string(Zzval); - //aSC[ii] = aZ; // KD 03.01.04 - temporary workaround (adsorption) - funError("Charge imbalance", str, __LINE__, __FILE__); - } - break; - } - } -} - - -//------------------------------------------ - -vector ChemicalFormula::elementsRow() -{ - vector row; - auto itr =dbElements.begin(); - - while( itr != dbElements.end() ) - row.push_back( ElementKey(itr++->first) ); - return row; -} - -map ChemicalFormula::extractElements_map( const vector& formulalist ) -{ - map elements_map; - FormulaToken formula(""); - - for(unsigned int ii=0; ii ChemicalFormula::extractElements( const vector& formulalist ) -{ - set elements; - FormulaToken formula(""); - - for(unsigned int ii=0; ii ChemicalFormula::calcThermo( const vector& formulalist ) -{ - vector thermo; - FormulaToken formula(""); - FormulaProperites val; - - for(unsigned int ii=0; ii> ChemicalFormula::calcStoichiometryMatrixOld( const vector& formulalist ) -{ - vector> matrA; - vector sysElemens = elementsRow(); - FormulaToken formula(""); - - for(unsigned int ii=0; ii Element -{ - Element e; - auto itrdb = ChemicalFormula::getDBElements().find(elementKey); - if (itrdb == ChemicalFormula::getDBElements().end()) - funError("Invalid symbol", elementKey.Symbol(), __LINE__, __FILE__); - - e.setClass(elementKey.Class()); - e.setIsotopeMass(elementKey.Isotope()); - e.setSymbol(elementKey.Symbol()); - e.setName(itrdb->second.name); - e.setMolarMass(itrdb->second.atomic_mass); - e.setEntropy(itrdb->second.entropy); - e.setHeatCapacity(itrdb->second.heat_capacity); - e.setVolume(itrdb->second.volume); - e.setValence(itrdb->second.valence); - e.setNumber(itrdb->second.number); - - return e; -} - - -} diff --git a/ThermoFun/Common/formuladata.h b/ThermoFun/Common/formuladata.h deleted file mode 100644 index 5cb337cf..00000000 --- a/ThermoFun/Common/formuladata.h +++ /dev/null @@ -1,336 +0,0 @@ -#ifndef FORMULADATA_H -#define FORMULADATA_H - -#include -#include -#include -#include "formulaparser.h" - -namespace ThermoFun { - -class Element; - -const std::map elements_valences = { - {"Ac", 3}, - {"Ag", 1}, - {"Al", 3}, - {"Ar", 0}, - {"Am", 3}, - {"As", 5}, - {"Au", 1}, - {"B", 3}, - {"Ba", 2}, - {"Be", 2}, - {"Bi", 3}, - {"Br", -1}, - {"C", 4}, - {"Ca", 2}, - {"Cd", 2}, - {"Ce", 3}, - {"Cf", 3}, - {"Cit", -3}, - {"Cl", -1}, - {"Co", 2}, - {"Cr", 3}, - {"Cm", 3}, - {"Cs", 1}, - {"Cu", 2}, - {"Dy", 3}, - {"Edta", -4}, - {"Er", 3}, - {"Eu", 3}, - {"F", -1}, - {"Fr", 1}, - {"Fe", 2}, - {"Ga", 3}, - {"Gd", 3}, - {"Ge", 4}, - {"H", 1}, - {"He", 0}, - {"Hf", 4}, - {"Hg", 2}, - {"Ho", 3}, - {"I", -1}, - {"In", 3}, - {"Isa", -4}, - {"Ir", 4}, - {"K", 1}, - {"Kr", 0}, - {"La", 3}, - {"Li", 1}, - {"Lu", 3}, - {"Mg", 2}, - {"Mn", 2}, - {"Mo", 6}, - {"N", 5}, - {"N_atm", 0}, - {"Na", 1}, - {"Nb", 5}, - {"Nd", 3}, - {"Ne", 0}, - {"Ni", 2}, - {"Np", 6}, - {"O", -2}, - {"Os", 4}, - {"Ox", -2}, - {"P", 5}, - {"Pa", 5}, - {"Pb", 2}, - {"Pd", 2}, - {"Po", 4}, - {"Pu", 6}, - {"Pr", 3}, - {"Pm", 3}, - {"Pt", 2}, - {"Ra", 2}, - {"Rb", 1}, - {"Re", 4}, - {"Rh", 2}, - {"Rn", 0}, - {"Ru", 2}, - {"S", 6}, - {"Sb", 3}, - {"Sc", 3}, - {"Se", 4}, - {"Si", 4}, - {"Sm", 3}, - {"Sn", 2}, - {"Sr", 2}, - {"Ta", 5}, - {"Tb", 3}, - {"Tc", 7}, - {"Te", 6}, - {"Th", 4}, - {"Ti", 4}, - {"Tl", 1}, - {"Tm", 3}, - {"U", 6}, - {"V", 5}, - {"W", 6}, - {"Xe", 0}, - {"Y", 3}, - {"Yb", 3}, - {"Zn", 2}, - {"Zr", 4}, - {"Zz", 0} -}; - - -/// Key fields of Element vertex -class ElementKey -{ - - std::string symbol; - int class_; - int isotope; - - void classIsotopeFrom(const std::string& line ); - -public: - -// static int index_from_map(std::string map); - - /// Construct key from elements JSON document string - ElementKey( const std::string& element ) - { - fromElementNode(element); - } - - /// Construct key from elements document fields values - ElementKey( const std::string& asymbol, const std::string& aclass_, const std::string& aisotope ); - - /// Constructor - ElementKey( const std::string& asymbol, int aclass /*ELEMENT*/, int aisotope ): - symbol(asymbol), class_(aclass), isotope(aisotope) - { } - - /// Construct key from formula parser - ElementKey( const std::string& asymbol, const std::string& typeline ): - symbol(asymbol) - { classIsotopeFrom(typeline); } - - - const std::string& Symbol() const - { - return symbol; - } - - int Class() const - { - return class_; - } - - int Isotope() const - { - return isotope; - } - - /// Generate subset of formula - std::string formulaKey() const; - - /// ElementKey from element record - void fromElementNode( const std::string& element ); - - friend bool operator <( const ElementKey&, const ElementKey& ); - friend bool operator >( const ElementKey&, const ElementKey& ); - friend bool operator==( const ElementKey&, const ElementKey& ); - friend bool operator!=( const ElementKey&, const ElementKey& ); - -}; - -auto elementKeyToElement(ElementKey elementKey) -> Element; - -/// Elements values, loaded from Database -struct ElementValues -{ - std::string recid; // Record id - double atomic_mass; // "Atomic (molar) mass, g/atom (g/mole)" - double entropy; // "Atomic entropy S0 at standard state, J/mole/K" - double heat_capacity; // "Atomic heat capacity Cp0 at standard state, J/mole/K" - double volume; // "Atomic volume V0 at standard state, cm3/mole" - int valence; // "Default valence number (charge) in compounds" - int number; // "Index in Periodical (Mendeleev's) table" - std::string name; - // ... -}; - -/// Loading from Database a map of element symbol, -/// valence, entropy and other -using DBElementsData = std::map; - -/// Values extracted from chemical formulae -struct FormulaValues -{ - ElementKey key; - int valence; - double stoichCoef; - - FormulaValues( const ElementKey& akey, double astoichCoef, int avalence ): - key(akey), valence(avalence), stoichCoef(astoichCoef) - { } -}; - -/// Values calculated from formula -/// vectors of molar masses, entropies and charges of substances. -struct FormulaProperites -{ - std::string formula; - double charge; - double atomic_mass; - double elemental_entropy; - double atoms_formula_unit; -}; - -/// Internal parsed data -using FormulaElementsData = std::vector; - -/// Description of disassembled formula token -class FormulaToken -{ - std::string formula; - FormulaElementsData datamap; ///< List of tokens - std::map elements_map; - std::set elements; ///< Set of existed elements -// std::map mapElementsCoeff; ///< Map of elements symbols and coefficients - double aZ; ///< Calculated charge in Mol - -protected: - - void clear(); - void unpack( std::list& itt_ ); - -public: - - FormulaToken( const std::string& aformula ):aZ(0) - { - setFormula(aformula); - } - - ~FormulaToken(){} - - //--- Selectors - - void setFormula( const std::string& aformula ); - const std::string& getFormula() const - { - return formula; - } - - double calculateCharge(); - double charge() const - { - return aZ; - } - - //--- Value manipulation - - /// Return true if all elements from formula present into system - bool checkElements( const std::string& aformula ); - /// Throw exeption if in formula have element not present into system - void exeptionCheckElements( const std::string& subreacKey, const std::string& aformula ); - /// Build list of elements not present into system - std::string testElements( const std::string& aformula ); - - /// Calculate charge, molar mass, elemental entropy, atoms per formula unit - /// from chemical formulae - void calcFormulaProperites( FormulaProperites& propert ); - - /// Get a row of stoichiometry matrix from the unpacked formula, - /// sysElemens - list of element keys - std::vector makeStoichiometryRowOld(const std::vector& sysElemens ); -// Eigen::VectorXd makeStoichiometryRow(const vector& sysElemens ); - - /// Throw exeption if charge imbalance - void exeptionCargeImbalance(); - - /// Get of existed elements - const std::map& getElements_map() const - { return elements_map; } - const std::set& getElements() const - { return elements; } - -// const std::vector& getCoefficients() const -// { return coefficients; } - -}; - -class ChemicalFormula -{ - - /// Loading from database elements - static DBElementsData dbElements; - static std::vector queryFields; - static void addOneElement(Element element); - - public: - - static ElementValues undefinedProperites; - - static const DBElementsData& getDBElements() - { - return dbElements; - } - - static void setDBElements(std::map elements ); - static std::vector elementsRow(); - static std::map extractElements_map( const std::vector& formulalist ); - static std::set extractElements( const std::vector& formulalist ); - static FormulaProperites calcThermo( const std::string formula_ ); - static std::vector calcThermo( const std::vector& formulalist ); - static std::vector> calcStoichiometryMatrixOld( const std::vector& formulalist ); -// static Eigen::MatrixXd calcStoichiometryMatrix( const vector& formulalist ); - - static const ElementValues& elementProperites( const ElementKey& elementKey ) - { - auto itr = dbElements.find(elementKey); - if( itr == dbElements.end() ) - return undefinedProperites; - else - return itr->second; - } - -}; - -} - -#endif // FORMULADATA_H diff --git a/ThermoFun/Common/formulaparser.cpp b/ThermoFun/Common/formulaparser.cpp deleted file mode 100644 index d2207044..00000000 --- a/ThermoFun/Common/formulaparser.cpp +++ /dev/null @@ -1,360 +0,0 @@ -#include "formulaparser.h" -#include "Exception.h" -namespace ThermoFun { - -const int MAXICNAME = 10; -const char* NOISOTOPE_CLASS ="n"; -const char* CHARGE_CLASS ="z"; -const char* CHARGE_NAME ="Zz"; -const short SHORT_EMPTY_ = -32768; - - -void BaseParser::xblanc( std::string& str ) -{ - if(str.empty()) - return; - size_t ti = str.find_first_not_of(" \n\t\r"); - if( ti == std::string::npos ) - str = ""; - else - str = str.substr(ti); -} - - -// ::= -void BaseParser::getReal( double& valReal, std::string& parsedstr ) -{ - xblanc( parsedstr ); - if( parsedstr.empty() ) - return; - - if( isdigit( parsedstr[0] ) || parsedstr[0]=='.' || parsedstr[0]=='e' ) - { - std::string::size_type sz; - valReal = stod(parsedstr,&sz); - parsedstr = parsedstr.substr(sz); - } -// std::cout << parsedstr << endl; -} - -// -------------------------------------------------------------- - -ChemicalFormulaParser::~ChemicalFormulaParser() -{} - -//add component to sorted list -void ChemicalFormulaParser::icadd( std::list& itt_, ICTERM& it ) -{ - int iRet; - std::list::iterator itr; - itr = itt_.begin(); - - // test for setting element before - while( itr != itt_.end() ) - { - iRet = ictcomp( itr, it.ick, it.val ); - if( iRet == 0 )// ic find - { - itr->stoich += it.stoich; - return; - } - if( iRet > 0 ) - break; - itr++; - } - itt_.insert( itr, ICTERM( it ) ); -} - -void ChemicalFormulaParser::icadd( std::list& itt_, const char *icn, - const char *iso, int val, double csto ) -{ - ICTERM term( icn, iso, val, csto ); - icadd( itt_, term ); -} - -int ChemicalFormulaParser::ictcomp( std::list::iterator& itr, std::string& ick, int val ) -{ - if( itr->ick < ick ) return(-1); - if( itr->ick > ick ) return(1); - if( itr->val < val ) return(-1); - if( itr->val > val ) return(1); - return(0); -} - -//get ::= | - std::list ChemicalFormulaParser::parse( const std::string& aformula ) -{ - formula = aformula; - charge = ""; - std::list newtt; - - scanCharge(); - - // cout << formula.c_str() << charge.c_str() << endl; - std::string term = formula; - scanFterm( newtt, term, '\0'); - - // added charge item - if( !charge.empty() ) - addCharge( newtt ); - - // TEST OUTPUT - //cout << "Formula " << form_str << " ZZ " << charge_str << endl; - // for( std::size_t ii=0; ii& tt ) - { - double cha = 1.0; - int sign = 1; - double aZ = 0.0; - std::string chan = charge; - //char *chan = (char *)charge_str.c_str(); - - switch( chan[0] ) - { - case CHARGE_NUL: break; - case CHARGE_MINUS: sign = -1; - case CHARGE_PLUS: - chan = chan.substr(1); - getReal( cha, chan ); - aZ = cha * sign; - break; - default: break; - } - icadd( tt, CHARGE_NAME, CHARGE_CLASS, 1, aZ ); - } - - //get ::= | - // ::= | < elem_st_coef> - void ChemicalFormulaParser::scanFterm( std::list& itt_, std::string& startPos, char endSimb ) - { - //char *cur_ = startPos; - double st_coef; - std::list elt_; - std::list::iterator ite; - - while( startPos[0] != endSimb && !startPos.empty()) // list of < elem_st_coef> - { - // get element - elt_.clear(); - - scanElem( elt_, startPos ); - - if( !startPos.empty() ) - { - // get elem_st_coef - st_coef = 1.; - getReal( st_coef, startPos ); - ite = elt_.begin(); - while( ite != elt_.end() ) - { ite->stoich *= st_coef; - ite++; - } - } - - // added elements list to top level elements - ite = elt_.begin(); - while( ite != elt_.end() ) - { - icadd( itt_, *ite ); - ite++; - } - xblanc( startPos ); - if( startPos.empty() ) - return; - } - } - - //get ::= () | [] | - // | - // | - // | - void ChemicalFormulaParser::scanElem( std::list& itt_, std::string& startPos ) - { - xblanc( startPos ); - if( startPos.empty() ) - return; - - switch( startPos[0] ) - { - - case LBRACKET1: startPos = startPos.substr(1); - scanFterm( itt_, startPos, RBRACKET1 ); - funErrorIf(startPos[0]!=RBRACKET1, "Formula", "Must be )", __LINE__, __FILE__ ); - startPos = startPos.substr(1); - break; - case LBRACKET2: startPos = startPos.substr(1); - scanFterm( itt_, startPos, RBRACKET2 ); - funErrorIf(startPos[0]!=RBRACKET2, "Formula", "Must be ]", __LINE__, __FILE__ ); - startPos = startPos.substr(1); - break; - case LBRACKET3: startPos = startPos.substr(1); - scanFterm( itt_, startPos, RBRACKET3 ); - funErrorIf(startPos[0]!=RBRACKET3, "Formula", "Must be }", __LINE__, __FILE__ ); - startPos = startPos.substr(1); - break; - case PSUR_L_PLUS: startPos = startPos.substr(1); - break; - case 'V': if( startPos[1] == 'a' ) // Va - ignore vacancy - { startPos = startPos.substr(2); - break; - } // else goto default - other - default: // - { - std::string isotop = std::string(NOISOTOPE_CLASS); - std::string icName = ""; - int val = SHORT_EMPTY_; - - scanIsotope( isotop, startPos); - scanICsymb( icName, startPos); - scanValence( val, startPos); - icadd( itt_, icName.c_str(), isotop.c_str(), val, 1. ); - break; - } - } - } - - - // get ::= |-| \ |+| \ || - // ::= - void ChemicalFormulaParser::scanValence( int& val, std::string& cur) - { - xblanc( cur ); - if( cur.empty() ) - return; - - if( cur[0] != B_VALENT ) // next token no valence - return; - - cur = cur.substr(1); - if(cur.empty()) - funError("Valence", "Term valence scan error", __LINE__, __FILE__ ); - - size_t ti = cur.find_first_of(B_VALENT); - if( ti >= 3 || ti==std::string::npos ) - funError("Valence", "Term valence scan error", __LINE__, __FILE__ ); - - if( !sscanf( cur.c_str(), " %d", &val )) - funError("Valence","Integer number scan error", __LINE__, __FILE__ ); - cur = cur.substr(ti+1); - } - - // /3/H2/18/O isotopic form of water. - // get ::= // - void ChemicalFormulaParser::scanIsotope( std::string& isotop, std::string& cur) - { - xblanc( cur ); - if( cur.empty() ) - return; - - if( cur[0] != B_ISOTOPE ) // next token no isotop - return; - - cur = cur.substr(1); - if(cur.empty()) - funError("Isotope","Term isotope scan error", __LINE__, __FILE__ ); - - size_t ti = cur.find_first_of(B_ISOTOPE); - if( ti >= MAXICNAME || ti==std::string::npos ) - funError("Isotope","Term isotope scan error", __LINE__, __FILE__ ); - - isotop = std::string( cur, 0, ti ); // test please - cur = cur.substr(ti+1); - } - - // ::= \ \ _ - void ChemicalFormulaParser::scanICsymb( std::string& icName, std::string& cur) - { - std::size_t i=1; - - xblanc( cur ); - if( cur.empty() ) - return; - - if( !iscapl( cur[0] )) - funError("Fromula Parser"," A symbol of element expected here!", __LINE__, __FILE__ ); - - for( i=1; i<=MAXICNAME+2; i++ ) - if( !islowl( cur[i])) - break; - funErrorIf(i>=MAXICNAME, "Fromula Parser","IC Symbol scan error", __LINE__, __FILE__ ); - - icName = std::string( cur, 0, i ); // strncpy( ic, aFa.cur, len ); - cur = cur.substr(i); - } - - //------------------------------------------------------------------ - - MoityParser::~MoityParser() - {} - - // ::= : | : - // ::= | - // ::= {} | {} | Va - int MoityParser::parse( const std::string& aformula, std::vector& moit_ ) - { - formula = aformula; - std::string cur_ = formula; - size_t endmoi; - std::string moiName; - double nj; // moiety-site occupancy. - moit_.clear(); - - nSites = 0; - while( !cur_.empty() ) // list of {}< elem_st_coef> - { - switch( cur_[0]) - { case PSUR_L_PLUS: nSites++; - cur_ = cur_.substr(1); - continue; - case LBRACKET3: { - cur_ = cur_.substr(1); - if( cur_.empty() ) - funError("scanMoiety","Must be }", __LINE__, __FILE__ ); - endmoi = cur_.find_first_of( RBRACKET3 ); - if( endmoi == std::string::npos ) - funError("scanMoiety","Must be }", __LINE__, __FILE__ ); - moiName = std::string( cur_, 0, endmoi ); - // moiName = std::string( cur_, 0, endmoi-1 ); - cur_ = cur_.substr(endmoi+1); - nj = 1.; - getReal( nj, cur_ ); - moit_.push_back( MOITERM(moiName.c_str(), nSites, nj )); - break; - } - case 'V': if( cur_[1] == 'a' ) // Va vacancy - { - cur_ = cur_.substr(2); //Va - nj = 1.; - getReal( nj, cur_ ); - moit_.push_back( MOITERM("Va", nSites, nj )); - break; - } - // else other symbol - default: cur_ = cur_.substr(1); - break; - } - } - return nSites; - } - -} diff --git a/ThermoFun/Common/formulaparser.h b/ThermoFun/Common/formulaparser.h deleted file mode 100644 index e1f7833b..00000000 --- a/ThermoFun/Common/formulaparser.h +++ /dev/null @@ -1,167 +0,0 @@ -//------------------------------------------------------------------- -// $Id: formula-parser.h 1373 2009-07-22 12:25:22Z gems $ -// -// Declaration of TFormula - gems chemical formulas parser -// -// Rewritten from C to C++ by S.Dmytriyeva -// Copyright (C) 1995-2016 D.Kulik, S.Dmytriyeva -// -// This file is part of a GEM-Selektor library for thermodynamic -// modelling by Gibbs energy minimization -// -// This file may be distributed under the terms of GEMS4 Development -// Quality Assurance Licence (GEMS4.QAL) -// -// See http://gems.web.psi.ch/ for more information -// E-mail: gems2.support@psi.ch -//------------------------------------------------------------------- -// -#ifndef FORMULAPARSER_H -#define FORMULAPARSER_H - -#include -#include -#include - -namespace ThermoFun { - -extern const char* NOISOTOPE_CLASS; -extern const char* CHARGE_CLASS; -extern const char* CHARGE_NAME; - - -class BaseParser // stack for analyzing formula -{ - -protected: - - enum BRACKETS - { - LBRACKET1 ='(', RBRACKET1 =')', - LBRACKET2 ='[', RBRACKET2 =']', - LBRACKET3 ='{', RBRACKET3 ='}', - B_ISOTOPE = '/', B_VALENT ='|', - PSUR_L_PLUS =':' - }; - - /// Is capital letter - inline bool iscapl( char ch ) - { - return( (ch>='A' && ch<='Z') || ch=='$' ); - } - /// Is lowercase letter - inline bool islowl( char ch ) - { - return( (ch>='a' && ch<='z') || ch == '_' ); - } - - /// Skip escape sequences (" \n\t\r") - virtual void xblanc( std::string& str ); - - /// Read next real from string - virtual void getReal( double& real, std::string& cur); - -public: - - BaseParser(){} - virtual ~BaseParser(){} - -}; - -/// Description of parsed element -struct ICTERM -{ - std::string ick; - std::string ick_iso; - int val; // valence IC - double stoich; // stoich. coef. - - ICTERM( const char* aIck, const char* aIso, int aVal, double aStoc ): - ick(aIck), ick_iso(aIso), val(aVal), stoich(aStoc) - {} - ICTERM( const ICTERM& data ): - val(data.val), stoich(data.stoich) - { - ick = data.ick; - ick_iso = data.ick_iso; - } -}; - -/// Parser for Chemical Formula -class ChemicalFormulaParser : public BaseParser -{ - std::string formula; - std::string charge; - - const char* CHARGE_TOK ="+-@"; - - enum CHARGE_FIELD - { - CHARGE_NUL ='@', - CHARGE_PLUS ='+', - CHARGE_MINUS ='-' - }; - -protected: - - void icadd( std::list& itt_, const char *icn, - const char *iso, int val, double csto ); - void icadd( std::list& itt_, ICTERM& it ); - int ictcomp( std::list::iterator& it, std::string& ick, int val ); - void addCharge(std::list& tt); - void scanCharge(); - void scanFterm( std::list& itt_, std::string& startPos, char endSimb ); - void scanElem( std::list& itt_, std::string& cur ); - void scanValence( int& val, std::string& cur); - void scanIsotope( std::string& isotop, std::string& cur); - void scanICsymb( std::string& icName, std::string& cur); - -public: - - ChemicalFormulaParser(){} - ~ChemicalFormulaParser(); - - std::list parse( const std::string& formula ); - -}; - - -/// Description of Moiety element -struct MOITERM -{ - std::string name; - int site; // sublattice site - double nj; // moiety-site occupancy. - - MOITERM( const char* aName, int aSite, double aNj ): - site(aSite), nj(aNj) - { - name = "{" + std::string(aName) + "}" + std::to_string(site); - } - - MOITERM( const MOITERM& data ): - site(data.site), nj(data.nj) - { - name = data.name; - } -}; - - -/// Parser for Moity -class MoityParser : public BaseParser -{ - std::string formula; - int nSites; // number of sites in formula - -public: - - MoityParser(){} - ~MoityParser(); - - int parse( const std::string& aformula, std::vector& moit_ ); - -}; - -} - -#endif // FORMULAPARSER_H diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 4d47c50f..b0a808ad 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -1,8 +1,8 @@ #include "Database.h" // ThermoFun includes +#include "ChemicalFun/FormulaParser/ChemicalData.h" #include "Common/Exception.h" -#include "Common/formuladata.h" #include "Common/ParseJsonToData.h" #include "Substance.h" #include "Reaction.h" @@ -35,6 +35,8 @@ struct Database::Impl /// The map of all elements in the database ElementsMap elements_map; + /// Downloaded elements data for formula parser + ChemicalFun::DBElements all_elements; //char type_ = jsonio::FileTypes::Undef_; Impl() @@ -46,14 +48,14 @@ struct Database::Impl //type_ = file.Type(); fromFile( filename ); if (elements_map.size()>0) - ChemicalFormula::setDBElements( elements_map ); + setDBElements( elements_map ); } Impl(vector jsons, std::string _label) { fromJSONs(jsons, _label); if (elements_map.size()>0) - ChemicalFormula::setDBElements( elements_map ); + setDBElements( elements_map ); } template @@ -66,6 +68,24 @@ struct Database::Impl return collection; } + auto setDBElements(ElementsMap elements ) -> void + { + ChemicalFun::ElementValues eldata; + for (auto& e : elements) + { + auto elkey = e.second.toElementKey(eldata); + all_elements.addElement(elkey, eldata); + } + } + + auto elementKeyToElement(ChemicalFun::ElementKey elementKey) -> Element + { + auto itrdb = all_elements.getElements().find(elementKey); + if (itrdb == all_elements.getElements().end()) + funError("Invalid symbol", elementKey.Symbol(), __LINE__, __FILE__); + return Element( elementKey, itrdb->second); + } + auto addElement(const Element& element) -> void { elements_map.insert({element.symbol(), element}); @@ -346,7 +366,7 @@ auto Database::appendData(std::string filename) -> void auto elements_number = pimpl->mapElements().size(); pimpl->fromFile(filename); if (elements_number != pimpl->mapElements().size()) - ChemicalFormula::setDBElements(pimpl->mapElements()); + pimpl->setDBElements(pimpl->mapElements()); } auto Database::appendData(vector jsonRecords, std::string _label = "unknown label") -> void @@ -354,7 +374,7 @@ auto Database::appendData(vector jsonRecords, std::string _label = "unkn auto elements_number = pimpl->mapElements().size(); pimpl->fromJSONs(jsonRecords, _label); if (elements_number != pimpl->mapElements().size()) - ChemicalFormula::setDBElements(pimpl->mapElements()); + pimpl->setDBElements(pimpl->mapElements()); } auto Database::addElement(const Element& element) -> void @@ -510,24 +530,26 @@ auto Database::containsReaction(std::string symbol) const -> bool auto Database::parseSubstanceFormula(std::string formula_) const -> std::map { - std::set elements; std::map map; - FormulaToken formula(""); - - formula.setFormula(formula_); - - FormulaProperites props; - formula.calcFormulaProperites(props); + ChemicalFun::FormulaToken formula(formula_); + // ??? Do we need props, do not save + auto props = formula.calculateProperites(pimpl->all_elements); - for (auto element : formula.getElements_map()) + for (const auto& element : formula.getStoichCoefficients()) { - Element e = elementKeyToElement(element.first); + Element e = pimpl->elementKeyToElement(element.first); map[e] = element.second; } return map; } +double Database::elementalEntropyFormula(std::string formula) const +{ + ChemicalFun::FormulaProperites prop = pimpl->all_elements.calcThermo(formula); + return prop.elemental_entropy; +} + } // namespace ThermoFun diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 1b9e9cd9..4e914c5a 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -177,6 +177,11 @@ class Database /// @return map of Elements and coefficients auto parseSubstanceFormula(std::string formula) const -> std::map; + /// Pareses a given substance formula present in the database + /// @param formula + /// @return elemental entropy + auto elementalEntropyFormula(std::string formula) const -> double; + private: struct Impl; diff --git a/ThermoFun/Element.cpp b/ThermoFun/Element.cpp index c6a53936..a6bbb61a 100644 --- a/ThermoFun/Element.cpp +++ b/ThermoFun/Element.cpp @@ -1,4 +1,5 @@ #include "Element.h" +#include "ChemicalFun/FormulaParser/ChemicalData.h" #include "Common/ParseJsonToData.h" namespace ThermoFun { @@ -55,6 +56,22 @@ Element::Element(const Element& other) : pimpl(new Impl(*other.pimpl)) {} +Element::Element(const ChemicalFun::ElementKey &elKey, + const ChemicalFun::ElementValues &elValues) +: pimpl(new Impl()) +{ + setClass(elKey.Class()); + setIsotopeMass(elKey.Isotope()); + setSymbol(elKey.Symbol()); + setName(elValues.name); + setMolarMass(elValues.atomic_mass); + setEntropy(elValues.entropy); + setHeatCapacity(elValues.heat_capacity); + setVolume(elValues.volume); + setValence(elValues.valence); + setNumber(elValues.number); +} + Element::~Element() {} @@ -174,6 +191,24 @@ auto Element::jsonString() const -> std::string return pimpl->jString; } +ChemicalFun::ElementKey Element::toElementKey(ChemicalFun::ElementValues &eldata) +{ + // eldata.recid =; + eldata.atomic_mass = molarMass(); + eldata.entropy = entropy(); + eldata.heat_capacity = heatCapacity(); + eldata.volume = volume(); + if(valence()==777) + { + setValence(ChemicalFun::DBElements::defaultValence(symbol())); + } + eldata.valence = valence(); + eldata.number = number(); + eldata.name = symbol(); // was e.name(); + + return ChemicalFun::ElementKey(symbol(), class_(), isotopeMass() ); +} + auto operator<(const Element& lhs, const Element& rhs) -> bool { if (lhs.symbol() < rhs.symbol()) diff --git a/ThermoFun/Element.h b/ThermoFun/Element.h index 0d602f6e..d939b4a4 100644 --- a/ThermoFun/Element.h +++ b/ThermoFun/Element.h @@ -5,6 +5,12 @@ #include #include +namespace ChemicalFun +{ +class ElementKey; +class ElementValues; +} + namespace ThermoFun { /// A type used to define a chemical element and its attributes @@ -20,6 +26,8 @@ class Element /// Construct a copy of an Element instance Element(const Element& other); + /// Construct from internal elements database + Element(const ChemicalFun::ElementKey& elKey, const ChemicalFun::ElementValues& values ); /// Assign an Element instance to this instance auto operator=(Element other) -> Element&; @@ -98,6 +106,8 @@ class Element */ auto jsonString() const -> std::string; + auto toElementKey(ChemicalFun::ElementValues& eldata) -> ChemicalFun::ElementKey; + private: struct Impl; diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index ab21249c..9300ce7d 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -1,6 +1,5 @@ // ThermoFun includes #include "Common/Exception.h" -#include "Common/formuladata.h" #include "ThermoEngine.h" #include "Database.h" #include "Reaction.h" @@ -137,8 +136,7 @@ struct ThermoEngine::Impl auto toBermanBrown(ThermoPropertiesSubstance &tps, const Substance &subst) -> void { const auto Tr = subst.referenceT(); - FormulaProperites prop = ThermoFun::ChemicalFormula::calcThermo(subst.formula()); - const auto entropyElements = prop.elemental_entropy; + const auto entropyElements = database.elementalEntropyFormula(subst.formula()); tps.gibbs_energy -= (Tr * entropyElements); } diff --git a/ThermoFun/ThermoFun.pri b/ThermoFun/ThermoFun.pri index 868ec82e..aee34565 100644 --- a/ThermoFun/ThermoFun.pri +++ b/ThermoFun/ThermoFun.pri @@ -3,8 +3,8 @@ $$PWD/Common/ThermoScalar.hpp \ $$PWD/Common/ScalarTypes.hpp \ $$PWD/Common/Units.hpp \ - $$PWD/Common/formuladata.h \ - $$PWD/Common/formulaparser.h \ +# $$PWD/Common/formuladata.h \ +# $$PWD/Common/formulaparser.h \ # ThermoFun $$PWD/Substances/Solute/SoluteAnderson91.h \ $$PWD/Substances/Solute/SoluteHollandPowell98.h \ @@ -78,8 +78,8 @@ SOURCES += $$PWD/Database.cpp \ $$PWD/Common/ParseJsonToData.cpp \ $$PWD/Common/Units.cpp \ - $$PWD/Common/formuladata.cpp \ - $$PWD/Common/formulaparser.cpp \ +# $$PWD/Common/formuladata.cpp \ +# $$PWD/Common/formulaparser.cpp \ # ThermoFun $$PWD/Element.cpp \ $$PWD/GlobalFunctions.cpp \ From a71a3c98e573355218dbdf6f480d1778c3c7a618 Mon Sep 17 00:00:00 2001 From: svetad Date: Tue, 5 Oct 2021 17:02:10 +0300 Subject: [PATCH 113/190] Changed API FormulaToken --- ThermoFun/Database.cpp | 16 +++++++++++++--- ThermoFun/Database.h | 18 ++++++++++++++++++ 2 files changed, 31 insertions(+), 3 deletions(-) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index b0a808ad..715e23c7 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -83,7 +83,7 @@ struct Database::Impl auto itrdb = all_elements.getElements().find(elementKey); if (itrdb == all_elements.getElements().end()) funError("Invalid symbol", elementKey.Symbol(), __LINE__, __FILE__); - return Element( elementKey, itrdb->second); + return Element(elementKey, itrdb->second); } auto addElement(const Element& element) -> void @@ -533,7 +533,7 @@ auto Database::parseSubstanceFormula(std::string formula_) const -> std::map map; ChemicalFun::FormulaToken formula(formula_); // ??? Do we need props, do not save - auto props = formula.calculateProperites(pimpl->all_elements); + auto props = formula.calculateProperites(pimpl->all_elements.getElements()); for (const auto& element : formula.getStoichCoefficients()) { @@ -544,12 +544,22 @@ auto Database::parseSubstanceFormula(std::string formula_) const -> std::map double { ChemicalFun::FormulaProperites prop = pimpl->all_elements.calcThermo(formula); return prop.elemental_entropy; } +auto Database::availableElements() const -> const std::map& +{ + return pimpl->all_elements.getElements(); +} + +auto Database::availableElementsKeys() const -> std::vector +{ + return pimpl->all_elements.getElementsKeysList(); +} + } // namespace ThermoFun diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 4e914c5a..d583ccc9 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -7,6 +7,12 @@ #include #include +namespace ChemicalFun +{ +class ElementKey; +class ElementValues; +} + namespace ThermoFun { // Forward declarations @@ -182,6 +188,18 @@ class Database /// @return elemental entropy auto elementalEntropyFormula(std::string formula) const -> double; + /** + * @brief availableElementsKeys returns a vector of all available elements (ElementKey object) + * @return set of ElementKey objects + */ + auto availableElementsKeys() const -> std::vector; + + /** + * @brief availableElements returns a map of all available elements values (ElementKey->ElementValue object) + * @return set of ElementKey objects + */ + auto availableElements() const -> const std::map&; + private: struct Impl; From a5bd5b15cc3880c2ba4f183df5b9ccb3a619edff Mon Sep 17 00:00:00 2001 From: svetad Date: Fri, 8 Oct 2021 11:49:40 +0300 Subject: [PATCH 114/190] Remove link to ninternal DBElements data --- ThermoFun/Database.cpp | 14 ++------------ ThermoFun/Database.h | 12 ------------ 2 files changed, 2 insertions(+), 24 deletions(-) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 715e23c7..c8ec651c 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -1,4 +1,4 @@ -#include "Database.h" +#include "Database.h" // ThermoFun includes #include "ChemicalFun/FormulaParser/ChemicalData.h" @@ -70,6 +70,7 @@ struct Database::Impl auto setDBElements(ElementsMap elements ) -> void { + std::cout << "Database::setDBElements() elements " << elements_map.size() << std::endl; ChemicalFun::ElementValues eldata; for (auto& e : elements) { @@ -550,16 +551,5 @@ auto Database::elementalEntropyFormula(std::string formula) const -> double return prop.elemental_entropy; } -auto Database::availableElements() const -> const std::map& -{ - return pimpl->all_elements.getElements(); -} - -auto Database::availableElementsKeys() const -> std::vector -{ - return pimpl->all_elements.getElementsKeysList(); -} - - } // namespace ThermoFun diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index d583ccc9..61a9a0f5 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -188,18 +188,6 @@ class Database /// @return elemental entropy auto elementalEntropyFormula(std::string formula) const -> double; - /** - * @brief availableElementsKeys returns a vector of all available elements (ElementKey object) - * @return set of ElementKey objects - */ - auto availableElementsKeys() const -> std::vector; - - /** - * @brief availableElements returns a map of all available elements values (ElementKey->ElementValue object) - * @return set of ElementKey objects - */ - auto availableElements() const -> const std::map&; - private: struct Impl; From 40bb111e395a000403839d4ae143cd4845936b78 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 18 Oct 2021 09:50:18 +0200 Subject: [PATCH 115/190] fix logK coeff calculation --- ThermoFun/Reaction.cpp | 2 ++ tests/interfaceTest/src/main.cpp | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 9d126391..e12f0343 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -475,6 +475,8 @@ auto Reaction::calc_logK_fT_coefficients() -> vd auto Hr = ref_prop.reaction_enthalpy; auto Cpr = ref_prop.reaction_heat_capacity_cp; + K_fT_Coeff[0] = ref_prop.log_equilibrium_constant.val; + switch( method_T ) { // calculation 2- and 3-term param approximation case MethodCorrT_Thrift::type::CTM_DKR: // 3-term extrap. from Franck-Marshall density model diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 32c2d887..bef1ddf1 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -1,5 +1,5 @@ #include "ThermoFun.h" -#include "ThermoFun/Common/formuladata.h" +#include "Common/formuladata.h" #include "GlobalVariables.h" //#include "ThermoFun/Common/ThermoScalar.hpp" using namespace std; From 4cbaf12e51634085497904a40e3d69a83f4fb548 Mon Sep 17 00:00:00 2001 From: dmiron Date: Mon, 18 Oct 2021 09:53:20 +0200 Subject: [PATCH 116/190] fix test --- tests/interfaceTest/interfaceTest.pro | 2 ++ tests/interfaceTest/src/main.cpp | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/tests/interfaceTest/interfaceTest.pro b/tests/interfaceTest/interfaceTest.pro index bea32cae..01177ab9 100644 --- a/tests/interfaceTest/interfaceTest.pro +++ b/tests/interfaceTest/interfaceTest.pro @@ -32,6 +32,8 @@ OBJECTS_DIR = obj # Define the directory where the gui, third-party libs, resources are located BUILD_DIR = $$OUT_PWD/.. +LIBS += -lChemicalFun + INCLUDEPATH += "/usr/local/include" DEPENDPATH += "/usr/local/include" LIBPATH += "/usr/local/lib/" diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index bef1ddf1..12fab8b6 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -1,5 +1,5 @@ #include "ThermoFun.h" -#include "Common/formuladata.h" +#include "ChemicalFun/FormulaParser.h" #include "GlobalVariables.h" //#include "ThermoFun/Common/ThermoScalar.hpp" using namespace std; From d4937c3b6a178074947a092e4dda1689feb60853 Mon Sep 17 00:00:00 2001 From: svetad Date: Mon, 25 Oct 2021 15:47:52 +0300 Subject: [PATCH 117/190] Use new config --- Resources/fun-hubclient-config-win.json | 8 ++++++-- Resources/fun-hubclient-config.json | 8 ++++++-- 2 files changed, 12 insertions(+), 4 deletions(-) diff --git a/Resources/fun-hubclient-config-win.json b/Resources/fun-hubclient-config-win.json index 788e3134..cddf8f19 100644 --- a/Resources/fun-hubclient-config-win.json +++ b/Resources/fun-hubclient-config-win.json @@ -1,5 +1,5 @@ { - "jsonio" : { + "arangodb" : { "UseArangoDBInstance" : "ArangoDBRemote", "UseVelocypackPut" : true, "UseVelocypackGet" : true, @@ -25,6 +25,9 @@ "DBRootUser" : "", "DBRootPassword" : "" } + }, + "jsonio" : { + }, "jsonui" : { "CurrentDBConnection" : "ArangoDBRemote", @@ -32,7 +35,8 @@ "CanEdit_id" : false, "KeepExpanded" : true, "ShowComments" : true, - "ShowEnumNames" : true + "ShowEnumNames" : true, + "CanEditDocPages" : false }, "common" : { "UserHomeDirectoryPath" : "C:/", diff --git a/Resources/fun-hubclient-config.json b/Resources/fun-hubclient-config.json index be53386b..10c09733 100644 --- a/Resources/fun-hubclient-config.json +++ b/Resources/fun-hubclient-config.json @@ -1,5 +1,5 @@ { - "jsonio" : { + "arangodb" : { "UseArangoDBInstance" : "ArangoDBRemote", "UseVelocypackPut" : true, "UseVelocypackGet" : true, @@ -25,6 +25,9 @@ "DBRootUser" : "", "DBRootPassword" : "" } + }, + "jsonio" : { + }, "jsonui" : { "CurrentDBConnection" : "ArangoDBRemote", @@ -32,7 +35,8 @@ "CanEdit_id" : false, "KeepExpanded" : true, "ShowComments" : true, - "ShowEnumNames" : true + "ShowEnumNames" : true, + "CanEditDocPages" : false }, "common" : { "UserHomeDirectoryPath" : "~", From 03b2735ba06cff71a5c089e561e42174cbadd0c0 Mon Sep 17 00:00:00 2001 From: svetad Date: Tue, 4 Jan 2022 13:27:39 +0200 Subject: [PATCH 118/190] Fixed after rename functions --- ThermoFun/Database.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index c8ec651c..cb62c50c 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -81,8 +81,8 @@ struct Database::Impl auto elementKeyToElement(ChemicalFun::ElementKey elementKey) -> Element { - auto itrdb = all_elements.getElements().find(elementKey); - if (itrdb == all_elements.getElements().end()) + auto itrdb = all_elements.elements().find(elementKey); + if (itrdb == all_elements.elements().end()) funError("Invalid symbol", elementKey.Symbol(), __LINE__, __FILE__); return Element(elementKey, itrdb->second); } @@ -534,7 +534,7 @@ auto Database::parseSubstanceFormula(std::string formula_) const -> std::map map; ChemicalFun::FormulaToken formula(formula_); // ??? Do we need props, do not save - auto props = formula.calculateProperites(pimpl->all_elements.getElements()); + auto props = formula.properties(pimpl->all_elements.elements()); for (const auto& element : formula.getStoichCoefficients()) { @@ -547,7 +547,7 @@ auto Database::parseSubstanceFormula(std::string formula_) const -> std::map double { - ChemicalFun::FormulaProperites prop = pimpl->all_elements.calcThermo(formula); + ChemicalFun::FormulaProperties prop = pimpl->all_elements.formulasProperties(formula); return prop.elemental_entropy; } From bc2e3d769dc021574670ef3614db21d34ddd081d Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 12 Jan 2022 14:56:26 +0100 Subject: [PATCH 119/190] chemicalfun to environment file --- environment.devenv.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.devenv.yml b/environment.devenv.yml index d123fd6d..27bb2f3b 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -11,6 +11,7 @@ dependencies: - ccache # [unix] - pybind11 - nlohmann_json + - chemicalfun - python={{ python_version }} - pytest - pip: From 6500bcaf6f4d289648152707ef4630e7d55d7ec4 Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 12 Jan 2022 15:24:36 +0100 Subject: [PATCH 120/190] fix link to chemicalfun --- ThermoFun/CMakeLists.txt | 3 +++ 1 file changed, 3 insertions(+) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 9cfc2137..7ff8fae2 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -28,6 +28,9 @@ add_library(ThermoFun ${HEADER_FILES} ${SOURCE_FILES}) # Add aliases for ThermoFun shared and static libraries add_library(ThermoFun::ThermoFun ALIAS ThermoFun) +find_package(ChemicalFun REQUIRED) +target_link_libraries(ThermoFun PUBLIC ChemicalFun::ChemicalFun) + if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") #link_directories("/usr/local/lib") else() From d2329ad734cfa1d8257cf1e9d6932ee087746f7c Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 12 Jan 2022 16:57:36 +0100 Subject: [PATCH 121/190] fix forward declaration --- ThermoFun/CMakeLists.txt | 5 +++-- ThermoFun/Database.h | 2 +- ThermoFun/Element.h | 2 +- cmake/modules/ThermoFunFindDeps.cmake | 6 ++++++ 4 files changed, 11 insertions(+), 4 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 7ff8fae2..d7833ed8 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -28,8 +28,9 @@ add_library(ThermoFun ${HEADER_FILES} ${SOURCE_FILES}) # Add aliases for ThermoFun shared and static libraries add_library(ThermoFun::ThermoFun ALIAS ThermoFun) -find_package(ChemicalFun REQUIRED) -target_link_libraries(ThermoFun PUBLIC ChemicalFun::ChemicalFun) +if(ChemicalFun_FOUND) + target_link_libraries(ThermoFun PUBLIC ChemicalFun::ChemicalFun) +endif() if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") #link_directories("/usr/local/lib") diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 61a9a0f5..2f7034b8 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -10,7 +10,7 @@ namespace ChemicalFun { class ElementKey; -class ElementValues; +struct ElementValues; } namespace ThermoFun { diff --git a/ThermoFun/Element.h b/ThermoFun/Element.h index d939b4a4..521fc7ed 100644 --- a/ThermoFun/Element.h +++ b/ThermoFun/Element.h @@ -8,7 +8,7 @@ namespace ChemicalFun { class ElementKey; -class ElementValues; +struct ElementValues; } namespace ThermoFun { diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index 4320f23a..06d29fbe 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -12,3 +12,9 @@ if(TFUN_BUILD_PYTHON) message(STATUS "Found pybind11 v${pybind11_VERSION}: ${pybind11_INCLUDE_DIRS}") endif() endif() + + +find_package(ChemicalFun REQUIRED) +if(NOT ChemicalFun_FOUND) + message(FATAL_ERROR "ChemicalFun library not found") +endif() From 35a654c2273fad2bb2b74b1b3e54d2cd0b60e10c Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 12 Jan 2022 17:11:07 +0100 Subject: [PATCH 122/190] fix for MSVC build --- ci/pipelines/installVS.bat | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ci/pipelines/installVS.bat b/ci/pipelines/installVS.bat index 6ee5a32d..c333552d 100644 --- a/ci/pipelines/installVS.bat +++ b/ci/pipelines/installVS.bat @@ -22,4 +22,4 @@ call "C:\Program Files (x86)\Microsoft Visual Studio\2019\Community\VC\Auxiliary echo "Configuring..." cmake -G"Visual Studio 16 2019" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="%CONDA_PREFIX%" -A x64 -S . -B build echo "Building..." -cmake --build build --config %CONFIGURATION% --target install \ No newline at end of file +cmake --build build --target install \ No newline at end of file From 1473ef4dae8cbdb7ca0a86fe2ac2cb730cbb232b Mon Sep 17 00:00:00 2001 From: dmiron Date: Wed, 12 Jan 2022 17:38:57 +0100 Subject: [PATCH 123/190] disabled build on mingw, issue with linking to chemicalfun which is compiled with MSVC --- azure-pipelines.yml | 54 ++++++++++++++++++++++----------------------- 1 file changed, 27 insertions(+), 27 deletions(-) diff --git a/azure-pipelines.yml b/azure-pipelines.yml index 97282168..0e617a9a 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -26,37 +26,37 @@ jobs: inputs: filePath: 'ci/pipelines/install/install-osx.sh' -- job: win64 - pool: - vmImage: 'windows-2019' - strategy: - matrix: - Python37: - python.version: '3.7' +# - job: win64 +# pool: +# vmImage: 'windows-2019' +# strategy: +# matrix: +# Python37: +# python.version: '3.7' - steps: - - powershell: Write-Host "##vso[task.prependpath]$env:CONDA\Scripts" - displayName: Add conda to PATH +# steps: +# - powershell: Write-Host "##vso[task.prependpath]$env:CONDA\Scripts" +# displayName: Add conda to PATH - - script: | - conda config --system --set always_yes yes --set changeps1 no - conda config --system --append channels conda-forge - conda install -n base conda-devenv - conda update -q conda - conda info -a - conda devenv - call activate thermofun - displayName: Create Anaconda environment +# - script: | +# conda config --system --set always_yes yes --set changeps1 no +# conda config --system --append channels conda-forge +# conda install -n base conda-devenv +# conda update -q conda +# conda info -a +# conda devenv +# call activate thermofun +# displayName: Create Anaconda environment - - task: BatchScript@1 - inputs: - filename: 'ci/pipelines/install.bat' +# - task: BatchScript@1 +# inputs: +# filename: 'ci/pipelines/install.bat' - - script: | - call activate thermofun - conda list - call python -c "import thermofun" - displayName: Test +# - script: | +# call activate thermofun +# conda list +# call python -c "import thermofun" +# displayName: Test - job: win64_VS pool: From cf8dd5629442adba395b50561745e776be7e8b81 Mon Sep 17 00:00:00 2001 From: dmiron Date: Thu, 13 Jan 2022 12:01:23 +0100 Subject: [PATCH 124/190] v0.3.9 --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 9534c36a..14e1dda3 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.9) # Set the name of the project -project(ThermoFun VERSION 0.3.8 LANGUAGES CXX) +project(ThermoFun VERSION 0.3.9 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") From d8b6bd74c8fa808a5726f9ac828e9789a69178d6 Mon Sep 17 00:00:00 2001 From: svetad Date: Fri, 11 Feb 2022 17:37:37 +0200 Subject: [PATCH 125/190] Changed install-dependencies.sh to use ChimicalFun --- install-dependencies.sh | 74 +++++++++++++++++++++++++++++++++++++++-- 1 file changed, 72 insertions(+), 2 deletions(-) diff --git a/install-dependencies.sh b/install-dependencies.sh index 12f5ebe3..c80ceab9 100755 --- a/install-dependencies.sh +++ b/install-dependencies.sh @@ -1,16 +1,23 @@ #!/bin/bash # Installing dependencies needed to build ThermoFun on (k)ubuntu linux 16.04 or 18.04 +EXTN=so + #sudo rm -f /usr/local/include/nlohmann/json.hpp +#sudo rm -rf /usr/local/include/eigen3/Eigen +#sudo rm -rf /usr/local/include/pybind11 +#sudo rm -f /usr/local/lib/libChemicalFun.$EXTN workfolder=${PWD} +BRANCH_TFUN=master +BUILD_TYPE=Debug # nlohmann/json test -f /usr/local/include/nlohmann/json.hpp || { # Building yaml-cpp library mkdir -p ~/code && \ - cd ~/code && \ + cdEXTN=so ~/code && \ git clone https://github.com/nlohmann/json.git && \ cd json && \ mkdir -p build && \ @@ -24,4 +31,67 @@ test -f /usr/local/include/nlohmann/json.hpp || { rm -rf ~/code } -sudo ldconfig + +# Eigen3 math library (added for building and installing xGEMS) +# if not installed in /usr/local/include/eigen3) +test -d /usr/local/include/eigen3/Eigen || { + + # Downloading and unpacking eigen3 source code into ~/code/eigen-code + mkdir -p ~/code && cd ~/code && mkdir eigen-code + wget -c https://bitbucket.org/eigen/eigen/get/default.tar.bz2 + tar xvjf default.tar.bz2 -C eigen-code --strip-components 1 + + # Building Eigen3 library + cd eigen-code && \ + mkdir -p build && \ + cd build && \ + cmake .. && \ + sudo make install + + # Removing generated build files + cd ~ && \ + rm -rf ~/code +} + +#Pybind11 +test -d /usr/local/include/pybind11 || { + + # Building yaml-cpp library + mkdir -p ~/code && \ + cd ~/code && \ + git clone https://github.com/pybind/pybind11.git && \ + cd pybind11 && \ + mkdir -p build && \ + cd build && \ + cmake .. -DPYBIND11_TEST=OFF && \ + make && \ + sudo make install + + # Removing generated build files + cd ~ && \ + rm -rf ~/code +} + +# ChemicalFun library +# if no ChemicalFun installed in /usr/local/lib/ (/usr/local/include/ChemicalFun) +test -f /usr/local/lib/libChemicalFun.$EXTN || { + + # Building thermofun library + mkdir -p ~/code && \ + cd ~/code && \ + git clone https://bitbucket.org/gems4/chemicalfun.git -b $BRANCH_TFUN && \ + cd chemicalfun && \ + mkdir -p build && \ + cd build && \ + cmake .. -DCMAKE_CXX_FLAGS=-fPIC -DCMAKE_BUILD_TYPE=$BUILD_TYPE -DTFUN_BUILD_PYTHON=OFF && \ + make -j $threads && \ + sudo make install + + # Removing generated build files + cd ~ && \ + rm -rf ~/code +} + +if [ "$(expr substr $(uname -s) 1 5)" == "Linux" ]; then + sudo ldconfig +fi From 0c5867c0ccb471cd59a002dfc71180fadfd29bd4 Mon Sep 17 00:00:00 2001 From: svetad Date: Fri, 11 Feb 2022 17:42:32 +0200 Subject: [PATCH 126/190] Fixed install-dependencies.sh to use ChimicalFun --- install-dependencies.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/install-dependencies.sh b/install-dependencies.sh index c80ceab9..82846d2d 100755 --- a/install-dependencies.sh +++ b/install-dependencies.sh @@ -17,7 +17,7 @@ test -f /usr/local/include/nlohmann/json.hpp || { # Building yaml-cpp library mkdir -p ~/code && \ - cdEXTN=so ~/code && \ + cd ~/code && \ git clone https://github.com/nlohmann/json.git && \ cd json && \ mkdir -p build && \ From 8426f2a89973746a8dee943da0587e9306898679 Mon Sep 17 00:00:00 2001 From: svetad Date: Fri, 27 May 2022 18:41:45 +0300 Subject: [PATCH 127/190] GEMS-203: Replace cout output with logging (spdlog) into ThermoFun --- ThermoFun/Batch/OutputBatch.cpp | 1 - ThermoFun/Batch/ThermoBatch.cpp | 3 --- ThermoFun/Common/Exception.cpp | 8 +++++++- ThermoFun/Common/Exception.h | 4 ++++ .../Common/OutputWaterSteamConventionProp.cpp | 1 - ThermoFun/Common/ParseJsonToData.cpp | 19 ++++++------------- ThermoFun/Common/ThermoScalar.hpp | 2 +- ThermoFun/Common/Units.cpp | 1 - ThermoFun/Database.cpp | 19 ++++++++----------- ThermoFun/GlobalVariables.h | 1 - ThermoFun/Reaction.cpp | 9 ++++----- .../Substances/EmpiricalCpIntegration.cpp | 10 +++++----- ThermoFun/Substances/Gases/s_solmod2_.cpp | 2 -- ThermoFun/Substances/Gases/s_solmod_.cpp | 17 +++++++---------- ThermoFun/Substances/Gases/s_solmod_.h | 1 - ThermoFun/Substances/Solids/SolidHPLandau.cpp | 2 +- ThermoFun/Substances/Solute/SoluteHKFgems.cpp | 4 ++-- .../Substances/Solute/SoluteHKFreaktoro.cpp | 4 ++-- environment.devenv.yml | 1 + tests/interfaceTest/interfaceTest.pro | 2 +- tests/interfaceTest/src/main.cpp | 2 +- tests/reactionsTest/reactionsTest.pro | 2 +- 22 files changed, 51 insertions(+), 64 deletions(-) diff --git a/ThermoFun/Batch/OutputBatch.cpp b/ThermoFun/Batch/OutputBatch.cpp index 93c1e2f4..914be92e 100644 --- a/ThermoFun/Batch/OutputBatch.cpp +++ b/ThermoFun/Batch/OutputBatch.cpp @@ -1,7 +1,6 @@ #include "OutputBatch.h" #include "ThermoBatch.h" #include -#include #include #include #include diff --git a/ThermoFun/Batch/ThermoBatch.cpp b/ThermoFun/Batch/ThermoBatch.cpp index 493dc609..9a83cfeb 100644 --- a/ThermoFun/Batch/ThermoBatch.cpp +++ b/ThermoFun/Batch/ThermoBatch.cpp @@ -3,9 +3,6 @@ // C++ includes #include #include -#include -#include - // ThermoFun includes #include "ThermoProperties.h" #include "Database.h" diff --git a/ThermoFun/Common/Exception.cpp b/ThermoFun/Common/Exception.cpp index f36673cb..8d7831ac 100644 --- a/ThermoFun/Common/Exception.cpp +++ b/ThermoFun/Common/Exception.cpp @@ -3,9 +3,14 @@ // C++ includes #include #include +#include #include "ThermoProperties.h" namespace ThermoFun { + +// Thread-safe logger to stdout with colors +std::shared_ptr thfun_logger = spdlog::stdout_color_mt("thermofun"); + namespace internal { /// Creates the location string from the file name and line number. /// The result of this function on the file `/home/user/gitThermoFun/ThermoFun/src/Substance.cpp` @@ -24,7 +29,7 @@ std::string location(const std::string& file, int line) return ss.str(); } -std::string message(const Exception& exception, const std::string& /*file*/, int /*line*/) +std::string message(const Exception& exception, const std::string& /*file*/, int line) { std::string error = exception.error.str(); std::string reason = exception.reason.str(); @@ -39,6 +44,7 @@ std::string message(const Exception& exception, const std::string& /*file*/, int message << "*** Location: " << loc << std::endl; message << bar << std::endl; message << std::endl; + thfun_logger->error(" {} - {} {}", line, error, reason); return message.str(); } } diff --git a/ThermoFun/Common/Exception.h b/ThermoFun/Common/Exception.h index 6e5c768e..b0adf256 100644 --- a/ThermoFun/Common/Exception.h +++ b/ThermoFun/Common/Exception.h @@ -7,9 +7,13 @@ #include #include "ThermoScalar.hpp" //#include "ThermoProperties.h" +#include "spdlog/spdlog.h" namespace ThermoFun { +/// Default logger for ThermoFun library +extern std::shared_ptr thfun_logger; + struct ThermoPropertiesSubstance; struct ThermoPropertiesReaction; diff --git a/ThermoFun/Common/OutputWaterSteamConventionProp.cpp b/ThermoFun/Common/OutputWaterSteamConventionProp.cpp index dc9d0706..6930e682 100644 --- a/ThermoFun/Common/OutputWaterSteamConventionProp.cpp +++ b/ThermoFun/Common/OutputWaterSteamConventionProp.cpp @@ -1,6 +1,5 @@ #include "Common/OutputWaterSteamConventionProp.h" #include "GlobalVariables.h" -#include #include namespace ThermoFun { diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index 4c1b4856..0d144413 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -1,7 +1,6 @@ // C++ includes #include #include -#include #include // ThermoFun includes @@ -193,7 +192,7 @@ auto getParameterCoefficients(/*const std::string& data,*/ const SubstanceTPMeth coeffs_name = ""; break; // and exits the switch case SubstanceTPMethodType::solute_hkf88_reaktoro: - cout << '2'; + thfun_logger->info("2"); break; } // throw error method not found @@ -487,9 +486,7 @@ auto parseElement(const std::string &data) -> Element } catch (json::exception &ex) { - // output exception information - std::cout << "message: " << ex.what() << '\n' - << "exception id: " << ex.id << std::endl; + thfun_logger->warn(" exception id: {} message: {}", ex.id, ex.what()); } return e; @@ -575,11 +572,9 @@ auto parseSubstance(const std::string &data) -> Substance // get reference thermodynamic properties s.setThermoReferenceProperties(thermoRefPropSubst(j)); } - catch (json::exception &e) + catch (json::exception &ex) { - // output exception information - std::cout << "message: " << e.what() << '\n' - << "exception id: " << e.id << std::endl; + thfun_logger->warn(" exception id: {} message: {}", ex.id, ex.what()); } return s; @@ -646,11 +641,9 @@ auto parseReaction(const std::string &data) -> Reaction // get reference thermodynamic properties r.setThermoReferenceProperties(thermoRefPropReac(j)); } - catch (json::exception &e) + catch (json::exception &ex) { - // output exception information - std::cout << "message: " << e.what() << '\n' - << "exception id: " << e.id << std::endl; + thfun_logger->warn(" exception id: {} message: {}", ex.id, ex.what()); } return r; diff --git a/ThermoFun/Common/ThermoScalar.hpp b/ThermoFun/Common/ThermoScalar.hpp index 703d1ef5..a8352417 100644 --- a/ThermoFun/Common/ThermoScalar.hpp +++ b/ThermoFun/Common/ThermoScalar.hpp @@ -21,7 +21,7 @@ // C++ includes #include -#include +#include namespace Reaktoro_ { diff --git a/ThermoFun/Common/Units.cpp b/ThermoFun/Common/Units.cpp index 14159425..373dfcd6 100644 --- a/ThermoFun/Common/Units.cpp +++ b/ThermoFun/Common/Units.cpp @@ -19,7 +19,6 @@ #include #include #include -#include #include #include #include diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index cb62c50c..a5e83cdc 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -70,7 +70,8 @@ struct Database::Impl auto setDBElements(ElementsMap elements ) -> void { - std::cout << "Database::setDBElements() elements " << elements_map.size() << std::endl; + thfun_logger->debug("Database::setDBElements() elements {}", elements.size()); + ChemicalFun::ElementValues eldata; for (auto& e : elements) { @@ -223,10 +224,10 @@ struct Database::Impl auto checkIfSymbolExists(std::map map_, std::string record_type, std::string symbol) -> void { auto it = map_.find(symbol); - if (it != map_.end()) - cout << "The "<< record_type <<" with symbol " << symbol - << " is already in the database. Overwritting ..." << endl - << "To add it to the database as a separate record assign it a different symbol." << endl; + if (it != map_.end()) { + thfun_logger->warn("The {} with symbol {} is already in the database. Overwritting ... \n" + "To add it to the database as a separate record assign it a different symbol.", record_type, symbol); + } } auto addRecord(json j, std::string _label) -> void @@ -313,9 +314,7 @@ struct Database::Impl addRecords(j); } catch (json::exception &ex) { - // output exception information - std::cout << "message: " << ex.what() << '\n' - << "exception id: " << ex.id << std::endl; + thfun_logger->warn(" exception id: {} message: {}", ex.id, ex.what()); } } @@ -333,9 +332,7 @@ struct Database::Impl } } catch (json::exception &ex) { - // output exception information - std::cout << "message: " << ex.what() << '\n' - << "exception id: " << ex.id << std::endl; + thfun_logger->warn(" exception id: {} message: {}", ex.id, ex.what()); } } }; diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index 20456ae5..7bf102c7 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -4,7 +4,6 @@ #include #include #include -#include #include #include diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index e12f0343..774e4afb 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -101,7 +101,6 @@ struct Reaction::Impl // Extract coefficient from strings like +10.7H2O std::string extractCoef( const std::string& data, double& coef ) { - //cout << "data " << data << endl; coef = 1.; if( data.empty() || isalpha( data[0] ) || data[0] == '(' ) return data; @@ -129,19 +128,19 @@ struct Reaction::Impl std::string reactant; std::vector parts = regexp_split(str_reactants, "\\s+\\+\\s+" /*"\\s+"*/ ); - for( auto el: parts) + for( const auto& el: parts) { reactant = extractCoef( el, coef ); - //cout << reactant << " " << coef << " ; "; + thfun_logger->trace(" extractCoef data: {} reactant: {} coef: {}", el, reactant, coef); if(!reactant.empty()) reactants[reactant] = coef*(-1.); } parts = regexp_split(str_products, "\\s+\\+\\s+" /*"\\s+"*/ ); - for( auto el: parts) + for( const auto& el: parts) { reactant = extractCoef( el, coef ); - //cout << reactant << " " << coef << " ; "; + thfun_logger->trace(" extractCoef data: {} reactant: {} coef: {}", el, reactant, coef); if(!reactant.empty()) reactants[reactant] = coef; } diff --git a/ThermoFun/Substances/EmpiricalCpIntegration.cpp b/ThermoFun/Substances/EmpiricalCpIntegration.cpp index 8e89986c..a7cbbecf 100644 --- a/ThermoFun/Substances/EmpiricalCpIntegration.cpp +++ b/ThermoFun/Substances/EmpiricalCpIntegration.cpp @@ -3,7 +3,7 @@ #include "ThermoProperties.h" #include "ThermoParameters.h" #include "Substance.h" -#include +//#include namespace ThermoFun { @@ -63,10 +63,10 @@ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pres k = 0; if (TK_ > thermo_parameters.temperature_intervals[thermo_parameters.temperature_intervals.size() - 1][1]) k = thermo_parameters.temperature_intervals.size() - 1; - std::cout << "The given temperature: " << TK_ << " is not inside the specified interval/s for the Cp calculation."; - std::cout << "The temperature is not inside the specified interval for the substance " << substance.symbol() << "." << std::endl - << __FILE__ << std::endl - << __LINE__; + + thfun_logger->warn(" {} {}: The given temperature: {} is not inside the specified interval/s for the Cp calculation.\n" + "The temperature is not inside the specified interval for the substance {}.", + __FILE__, __LINE__, static_cast(TK_), substance.symbol()); } //k = 0; fix diff --git a/ThermoFun/Substances/Gases/s_solmod2_.cpp b/ThermoFun/Substances/Gases/s_solmod2_.cpp index 2f521db2..2feceaef 100644 --- a/ThermoFun/Substances/Gases/s_solmod2_.cpp +++ b/ThermoFun/Substances/Gases/s_solmod2_.cpp @@ -27,8 +27,6 @@ #include #include -#include -#include #include using namespace std; #include "s_solmod_.h" diff --git a/ThermoFun/Substances/Gases/s_solmod_.cpp b/ThermoFun/Substances/Gases/s_solmod_.cpp index 40d871cc..e591c259 100644 --- a/ThermoFun/Substances/Gases/s_solmod_.cpp +++ b/ThermoFun/Substances/Gases/s_solmod_.cpp @@ -26,6 +26,7 @@ #include #include "s_solmod_.h" +#include "Common/Exception.h" namespace solmod { @@ -478,11 +479,9 @@ void TSolMod::Set_aIPc( const vector aIPc_ ) long int rc; if( (long)aIPc_.size() != (NPar*NPcoef) ) { - cout<critical( + "\nTNode::Set_aIPc() error: vector aIPc does not match the dimensions specified in the GEMS4K IPM file (NPar*NPcoef) !!!!" + "\n aIPc.size() = {}, NPar*NPcoef = {} bailing out now ... \n", aIPc_.size(), NPar*NPcoef); exit(1); } for ( rc=0; rc<(NPar*NPcoef); rc++ ) @@ -506,11 +505,9 @@ void TSolMod::Set_aDCc( const vector aDCc_ ) long int rc; if( (long)aDCc_.size() != (NComp*NP_DC) ) { - cout<critical( + "\nTNode::Set_aDCc() error: vector aDCc does not match the dimensions specified in the GEMS4K IPM file (NComp*NP_DC) !!!!" + "\n aDCc.size() = = {}, NComp*NP_DC = {} bailing out now ... \n", aDCc_.size(), NComp*NP_DC); exit(1); } for ( rc=0; rc<(NComp*NP_DC); rc++ ) diff --git a/ThermoFun/Substances/Gases/s_solmod_.h b/ThermoFun/Substances/Gases/s_solmod_.h index 1b0ecc75..e8f35926 100644 --- a/ThermoFun/Substances/Gases/s_solmod_.h +++ b/ThermoFun/Substances/Gases/s_solmod_.h @@ -31,7 +31,6 @@ #include #include -#include using namespace std; namespace solmod diff --git a/ThermoFun/Substances/Solids/SolidHPLandau.cpp b/ThermoFun/Substances/Solids/SolidHPLandau.cpp index b583dd31..f0f01e27 100644 --- a/ThermoFun/Substances/Solids/SolidHPLandau.cpp +++ b/ThermoFun/Substances/Solids/SolidHPLandau.cpp @@ -15,7 +15,7 @@ auto thermoPropertiesHPLandau(Reaktoro_::Temperature TK, Reaktoro_::Pressure Pba if (transProp.size() < 3) { - std::cout << transProp.size() << " " << std::endl; + thfun_logger->info(" transition properties size {} ", transProp.size()); errorModelParameters("transition properties", "HP Landau", __LINE__, __FILE__); } diff --git a/ThermoFun/Substances/Solute/SoluteHKFgems.cpp b/ThermoFun/Substances/Solute/SoluteHKFgems.cpp index 7b0e9f4a..9352334a 100644 --- a/ThermoFun/Substances/Solute/SoluteHKFgems.cpp +++ b/ThermoFun/Substances/Solute/SoluteHKFgems.cpp @@ -175,8 +175,8 @@ auto gShok2(Reaktoro_::Temperature TC, Reaktoro_::Pressure Pbar, const Propertie if (D.val >= 1.4) { - std::cout << "water density higher than 1.4 g*cm-3, Dw = " - << ps.density / 1000 << "g*cm-3." << std::endl << __FILE__ << std::endl << __LINE__; + thfun_logger->warn(" {} {}: water density higher than 1.4 g*cm-3, Dw = {} g*cm-3.", + __FILE__, __LINE__, static_cast(ps.density/1000) ); // Exception exception; // exception.error << "Error in gShock2"; // exception.reason << "water density higher than 1.4 g*cm-3, Dw = " diff --git a/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp b/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp index aef8021c..b1c97a9d 100644 --- a/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp +++ b/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp @@ -201,8 +201,8 @@ auto functionG(Reaktoro_::Temperature T, Reaktoro_::Pressure P, const Properties if (ps.density >= 1400) { - std::cout << "water density higher than 1.4 g*cm-3, Dw = " - << ps.density / 1000 << "g*cm-3." << std::endl << __FILE__ << std::endl << __LINE__; + thfun_logger->warn(" {} {}: water density higher than 1.4 g*cm-3, Dw = {} g*cm-3.", + __FILE__, __LINE__, static_cast(ps.density/1000)); // Exception exception; // exception.error << "Error in functionG"; // exception.reason << "water density higher than 1.4 g*cm-3, Dw = " diff --git a/environment.devenv.yml b/environment.devenv.yml index 27bb2f3b..448d02a1 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -12,6 +12,7 @@ dependencies: - pybind11 - nlohmann_json - chemicalfun + - spdlog - python={{ python_version }} - pytest - pip: diff --git a/tests/interfaceTest/interfaceTest.pro b/tests/interfaceTest/interfaceTest.pro index 01177ab9..80e744dd 100644 --- a/tests/interfaceTest/interfaceTest.pro +++ b/tests/interfaceTest/interfaceTest.pro @@ -15,7 +15,7 @@ DEFINES += IPMGEMPLUGIN DEFINES += NOPARTICLEARRAY ThermoFun_TEST_CPP = ./src -ThermoFun_CPP = ../../../thermofun/ThermoFun +ThermoFun_CPP = ../../../thermoFun/ThermoFun ThermoFun_TEST_H = $$ThermoFun_TEST_CPP ThermoFun_H = $$ThermoFun_CPP diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 12fab8b6..242728c3 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -65,7 +65,7 @@ ThermoEngine engine("aq17-thermofun.json"); - engine.appendData("append-thermofun.json"); + //engine.appendData("append-thermofun.json"); auto P = 1e5; diff --git a/tests/reactionsTest/reactionsTest.pro b/tests/reactionsTest/reactionsTest.pro index 77fdd92e..1990c596 100644 --- a/tests/reactionsTest/reactionsTest.pro +++ b/tests/reactionsTest/reactionsTest.pro @@ -17,7 +17,7 @@ DEFINES += IPMGEMPLUGIN DEFINES += NOPARTICLEARRAY ThermoFun_TEST_CPP = ./src -ThermoFun_CPP = ../../../thermofun/src +ThermoFun_CPP = ../../ThermoFun ThermoFun_TEST_H = $$ThermoFun_TEST_CPP ThermoFun_H = $$ThermoFun_CPP From 9a0c547785fc224bf72313c8f1be32eb3678d87d Mon Sep 17 00:00:00 2001 From: svetad Date: Wed, 22 Jun 2022 16:29:07 +0300 Subject: [PATCH 128/190] Changed CI appveyor to C:\Miniconda3-x64 --- appveyor.yml | 2 +- environment.devenv.yml | 4 +++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/appveyor.yml b/appveyor.yml index 6956da57..14a12f2a 100644 --- a/appveyor.yml +++ b/appveyor.yml @@ -12,7 +12,7 @@ configuration: - Release environment: - CONDA_DIR: C:\Miniconda36-x64 + CONDA_DIR: C:\Miniconda3-x64 matrix: fast_finish: true diff --git a/environment.devenv.yml b/environment.devenv.yml index 448d02a1..b07db47f 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -11,8 +11,10 @@ dependencies: - ccache # [unix] - pybind11 - nlohmann_json + - fmt + - spdlog>=1.10.0 # [win] + - spdlog # [unix] - chemicalfun - - spdlog - python={{ python_version }} - pytest - pip: From f285bda41d807dcf6f04414f5843867f1adc5fae Mon Sep 17 00:00:00 2001 From: svetad Date: Mon, 27 Jun 2022 17:33:27 +0300 Subject: [PATCH 129/190] Try fix build CI --- ThermoFun/Common/ThermoScalar.hpp | 1 + 1 file changed, 1 insertion(+) diff --git a/ThermoFun/Common/ThermoScalar.hpp b/ThermoFun/Common/ThermoScalar.hpp index a8352417..4978dee8 100644 --- a/ThermoFun/Common/ThermoScalar.hpp +++ b/ThermoFun/Common/ThermoScalar.hpp @@ -22,6 +22,7 @@ // C++ includes #include #include +#include namespace Reaktoro_ { From 154663a3a97f8862997cc4900525e6735e4088ce Mon Sep 17 00:00:00 2001 From: svetad Date: Mon, 27 Jun 2022 19:30:07 +0300 Subject: [PATCH 130/190] Try fix build CI --- ThermoFun/Common/ThermoScalar.hpp | 4 ++++ ThermoFun/GlobalVariables.h | 2 ++ 2 files changed, 6 insertions(+) diff --git a/ThermoFun/Common/ThermoScalar.hpp b/ThermoFun/Common/ThermoScalar.hpp index 4978dee8..afda93e3 100644 --- a/ThermoFun/Common/ThermoScalar.hpp +++ b/ThermoFun/Common/ThermoScalar.hpp @@ -24,6 +24,10 @@ #include #include +#ifdef _WIN32 +#include +#endif + namespace Reaktoro_ { enum Status { diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index 7bf102c7..0245589c 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -7,9 +7,11 @@ #include #include +#ifndef _WIN32 #pragma GCC diagnostic ignored "-Wswitch" #pragma GCC diagnostic ignored "-Wsign-compare" #pragma GCC diagnostic ignored "-Wunused-variable" +#endif #define OutputSTEAM_CONVENTION From 36e30c9d56cd9fcd76b4ff6710f49cabd255e72c Mon Sep 17 00:00:00 2001 From: svetad Date: Mon, 27 Jun 2022 19:58:31 +0300 Subject: [PATCH 131/190] Try fix build CI --- python/pyThermoFun/Batch/pyOutputBatch.cpp | 1 + python/pyThermoFun/Batch/pyThermoBatch.cpp | 3 ++- python/pyThermoFun/pySubstance.cpp | 2 ++ 3 files changed, 5 insertions(+), 1 deletion(-) diff --git a/python/pyThermoFun/Batch/pyOutputBatch.cpp b/python/pyThermoFun/Batch/pyOutputBatch.cpp index 1e3d7bea..5f20ef3a 100644 --- a/python/pyThermoFun/Batch/pyOutputBatch.cpp +++ b/python/pyThermoFun/Batch/pyOutputBatch.cpp @@ -26,6 +26,7 @@ namespace py = pybind11; #include //#include //#include +using namespace std; namespace ThermoFun { diff --git a/python/pyThermoFun/Batch/pyThermoBatch.cpp b/python/pyThermoFun/Batch/pyThermoBatch.cpp index 909ea479..97a9dfd1 100644 --- a/python/pyThermoFun/Batch/pyThermoBatch.cpp +++ b/python/pyThermoFun/Batch/pyThermoBatch.cpp @@ -30,6 +30,7 @@ namespace py = pybind11; #include #include #include +using namespace std; namespace ThermoFun { @@ -115,4 +116,4 @@ void exportBatchPreferences(py::module& m) ; } -} \ No newline at end of file +} diff --git a/python/pyThermoFun/pySubstance.cpp b/python/pyThermoFun/pySubstance.cpp index df72f1f6..1c460d60 100644 --- a/python/pyThermoFun/pySubstance.cpp +++ b/python/pyThermoFun/pySubstance.cpp @@ -24,6 +24,8 @@ namespace py = pybind11; #include #include #include +using namespace std; + namespace ThermoFun { From ba73b20182965ca30bb6c5c9db8b8ddf3201de30 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Tue, 28 Jun 2022 09:04:50 +0000 Subject: [PATCH 132/190] installVS.bat edited online with Bitbucket --- ci/pipelines/installVS.bat | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ci/pipelines/installVS.bat b/ci/pipelines/installVS.bat index c333552d..2bf9ddc5 100644 --- a/ci/pipelines/installVS.bat +++ b/ci/pipelines/installVS.bat @@ -17,7 +17,7 @@ rem along with thermofun. If not, see . call activate thermofun -call "C:\Program Files (x86)\Microsoft Visual Studio\2019\Community\VC\Auxiliary\Build\vcvars64.bat" +call "C:\Program Files (x86)\Microsoft Visual Studio\2019\Community\VC\Auxiliary\Build\vcvars64.bat -vcvars_ver=19.29.30139.0" echo "Configuring..." cmake -G"Visual Studio 16 2019" -DTHERMOFUN_PYTHON_INSTALL_PREFIX:PATH="%CONDA_PREFIX%" -A x64 -S . -B build From 4a0f4936be5a22ab22a87d2c5bceb1f5f3d9c010 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 30 Jun 2022 10:49:51 +0200 Subject: [PATCH 133/190] removed namespace std --- ThermoFun/Batch/OutputBatch.cpp | 4 +-- ThermoFun/Batch/ThermoBatch.cpp | 8 ++--- ThermoFun/Common/OutputToCSV.cpp | 24 ++++++------- ThermoFun/Common/ParseJsonToData.cpp | 36 +++++++++---------- ThermoFun/Database.cpp | 8 ++--- ThermoFun/GlobalFunctions.cpp | 4 +-- ThermoFun/GlobalVariables.h | 2 -- ThermoFun/Reaction.cpp | 10 +++--- ThermoFun/Reaction.h | 2 +- ThermoFun/Substance.cpp | 8 ++--- ThermoFun/Substance.h | 2 +- .../Substances/EmpiricalCpIntegration.cpp | 2 +- ThermoFun/Substances/Gases/s_solmod2_.cpp | 2 +- ThermoFun/Substances/Gases/s_solmod_.cpp | 14 ++++---- ThermoFun/Substances/Gases/s_solmod_.h | 18 +++++----- ThermoFun/Substances/Gases/verror.h | 18 +++++----- .../Substances/Solids/SolidBMGottschalk.cpp | 2 +- ThermoFun/Substances/Solids/SolidHPLandau.cpp | 2 +- ThermoFun/ThermoEngine.cpp | 6 ++-- ThermoFun/ThermoModelsSolvent.cpp | 2 +- ThermoFun/ThermoModelsSubstance.cpp | 2 +- python/pyThermoFun/Batch/pyOutputBatch.cpp | 1 - python/pyThermoFun/Batch/pyThermoBatch.cpp | 7 ++-- python/pyThermoFun/pySubstance.cpp | 2 -- tests/interfaceTest/interfaceTest.pro | 2 +- 25 files changed, 89 insertions(+), 99 deletions(-) diff --git a/ThermoFun/Batch/OutputBatch.cpp b/ThermoFun/Batch/OutputBatch.cpp index 914be92e..9e3a7b3a 100644 --- a/ThermoFun/Batch/OutputBatch.cpp +++ b/ThermoFun/Batch/OutputBatch.cpp @@ -196,7 +196,7 @@ auto Output::foutResults()-> void { for (unsigned j=0; j void { for (unsigned j=0; j void { - double T, P; string symbol; size_t j_size, i_size; + double T, P; std::string symbol; size_t j_size, i_size; auto defUnitT = defaultPropertyUnits.at("temperature"); auto unitT = givenPropertyUnits.at("temperature"); auto defUnitP = defaultPropertyUnits.at("pressure"); @@ -317,12 +317,12 @@ struct ThermoBatch::Impl } // Calculate functions - auto calculateSubstProp( double T, double &P, string symbol, unsigned index ) -> void + auto calculateSubstProp( double T, double &P, std::string symbol, unsigned index ) -> void { results[index] = selectResultsSubst(thermo.thermoPropertiesSubstance(T, P, symbol)); } - auto calculateReactProp( double T, double &P, string symbol, unsigned index ) -> void + auto calculateReactProp( double T, double &P, std::string symbol, unsigned index ) -> void { if (outSettings.reactionPropertiesFromReactants) results[index] = selectResultsReact(thermo.thermoPropertiesReactionFromReactants(T, P, symbol)); @@ -330,7 +330,7 @@ struct ThermoBatch::Impl results[index] = selectResultsReact(thermo.thermoPropertiesReaction(T, P, symbol)); } - auto calculateSolventProp( double T, double &P, string symbol, unsigned index ) -> void + auto calculateSolventProp( double T, double &P, std::string symbol, unsigned index ) -> void { results[index] = selectResultsSolvent(thermo.propertiesSolvent(T, P, symbol), thermo.electroPropertiesSolvent(T, P, symbol)); diff --git a/ThermoFun/Common/OutputToCSV.cpp b/ThermoFun/Common/OutputToCSV.cpp index 04e88de7..d686b5ac 100644 --- a/ThermoFun/Common/OutputToCSV.cpp +++ b/ThermoFun/Common/OutputToCSV.cpp @@ -82,32 +82,32 @@ auto OutputToCSV::openThermoPropertiesSubstanceFile (std::string fileName) ->voi { fileThermoPropertiesSubstance = fileName; - string fullPath = outputFolderPath + "/" + fileName; + std::string fullPath = outputFolderPath + "/" + fileName; - fThermoPropertiesSubstance.open( fullPath , ios::trunc ); + fThermoPropertiesSubstance.open( fullPath , std::ios::trunc ); } auto OutputToCSV::openPropertiesSolventFile (std::string fileName) ->void { filePropertiesSolvent = fileName; - string fullPath = outputFolderPath + "/" + fileName; + std::string fullPath = outputFolderPath + "/" + fileName; - fPropertiesSolvent.open( fullPath , ios::trunc ); + fPropertiesSolvent.open( fullPath , std::ios::trunc ); } auto OutputToCSV::openElectroPropertiesSolventFile (std::string fileName) ->void { fileElectroPropertiesSolvent = fileName; - string fullPath = outputFolderPath + "/" + fileName; + std::string fullPath = outputFolderPath + "/" + fileName; - fElectroPropertiesSolvent.open( fullPath , ios::trunc ); + fElectroPropertiesSolvent.open( fullPath , std::ios::trunc ); } auto OutputToCSV::writeThermoPropertiesSubstance (std::string symbol, double T, double P, ThermoPropertiesSubstance tps ) -> void { - string c = ","; + std::string c = ","; if (!isHeaderThermoPropSubst) { @@ -118,12 +118,12 @@ auto OutputToCSV::writeThermoPropertiesSubstance (std::string symbol, double T, fThermoPropertiesSubstance << symbol << c << T << c << P << c << tps.gibbs_energy << c << tps.enthalpy << c << tps.entropy << c << tps.heat_capacity_cp << c << tps.heat_capacity_cv << c << tps.volume << c << - tps.helmholtz_energy << c << tps.internal_energy << endl; + tps.helmholtz_energy << c << tps.internal_energy << std::endl; } auto OutputToCSV::writePropertiesSolvent (std::string symbol, double T, double P, PropertiesSolvent ps ) -> void { - string c = ","; + std::string c = ","; if (!isHeaderPropSolv) { @@ -133,12 +133,12 @@ auto OutputToCSV::writePropertiesSolvent (std::string symbol, double T, double P fPropertiesSolvent << symbol << c << T << c << P << c << ps.density << c << ps.densityT << c << ps.densityP << c << ps.densityTT << c << - ps.densityTP << c << ps.densityPP << c << ps.Alpha << c << ps.dAldT << c << ps.Beta << endl; + ps.densityTP << c << ps.densityPP << c << ps.Alpha << c << ps.dAldT << c << ps.Beta << std::endl; } auto OutputToCSV::writeElectroPropertiesSolvent (std::string symbol, double T, double P, ElectroPropertiesSolvent eps ) -> void { - string c = ","; + std::string c = ","; if (!isHeaderElectroPropSolv) { @@ -150,7 +150,7 @@ auto OutputToCSV::writeElectroPropertiesSolvent (std::string symbol, double T, d eps.bornN << c << eps.bornQ << c << eps.bornU << c << eps.bornX << c << eps.bornX << c << eps.bornY << c << eps.bornZ << c << eps.epsilon << c << eps.epsilonP << c << eps.epsilonPP << c << eps.epsilonT << c << eps.epsilonTP << c << - eps.epsilonTT << endl; + eps.epsilonTT << std::endl; } } diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index 0d144413..78241e8d 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -34,7 +34,7 @@ auto thermoRefPropReac(const json &j) -> ThermoPropertiesReaction; //{ // unsigned first = map.find("\""); // unsigned second = map.find("\"", first+1); -// string strNew = map.substr (first+1,second-(first+1)); +// std::string strNew = map.substr (first+1,second-(first+1)); // return stoi(strNew); //} @@ -55,7 +55,7 @@ auto thermoRefPropReac(const json &j) -> ThermoPropertiesReaction; //// return false; //} -//auto parseIssues(std::string data, string name, string prop) -> bool +//auto parseIssues(std::string data, std::string name, std::string prop) -> bool //{ // if ((data == "*") || (data == "" ) || (data == "{}")) // { @@ -68,9 +68,9 @@ auto thermoRefPropReac(const json &j) -> ThermoPropertiesReaction; // return false; //} -auto readValueErrorUnit(const json &j, string propPath, double &val, double &err, std::string unit, string message) -> Reaktoro_::StatusMessage +auto readValueErrorUnit(const json &j, std::string propPath, double &val, double &err, std::string unit, std::string message) -> Reaktoro_::StatusMessage { - string sval, serr, unit_in_record; + std::string sval, serr, unit_in_record; Reaktoro_::StatusMessage status = {Reaktoro_::Status::notdefined, message}; unit_in_record = unit; @@ -130,7 +130,7 @@ auto read_values_units(const json &j, const std::string &data, std::vector>(); + units_from = j[data]["units"].get>(); // temporary if (data == "eos_hkf_coeffs") if (units_from.size()>=3) @@ -142,7 +142,7 @@ auto read_values_units(const json &j, const std::string &data, std::vector>(), units_from, units_to); + values = convert_values_units(j[data]["values"].get>(), units_from, units_to); } } @@ -331,8 +331,8 @@ auto getTPMethods(const json &j, Substance &s) -> void auto thermoParamSubst(const json &j, std::string prop_name, ThermoParametersSubstance &ps) -> void { - vector vkbuf; - string kbuf; + std::vector vkbuf; + std::string kbuf; read_values_units(j, "eos_akinfiev_diamond_coeffs", ps.Cp_nonElectrolyte_coeff, {"1", "(cm^3)/g", "(cm^3*K^0.5)/g"}); // ps.volume_BirchM_coeff = read_values_units(j, "eos_birch_murnaghan_coeffs", {}); @@ -368,8 +368,8 @@ auto thermoParamSubst(const json &j, std::string prop_name, ThermoParametersSubs auto thermoParamReac(const json &j, ThermoParametersReaction &pr) -> void { - vector vkbuf, units_from, units_to; - string kbuf; + std::vector vkbuf, units_from, units_to; + std::string kbuf; read_values_units(j, "logk_ft_coeffs", pr.reaction_logK_fT_coeff, {"1", "1/K", "K", "1", "K^2", "1/K^2", "K^0.5"}); // if (j.contains("logk_pt_values") && !j["logk_pt_values"]["values"].is_null()) @@ -384,7 +384,7 @@ auto thermoParamReac(const json &j, ThermoParametersReaction &pr) -> void auto thermoRefPropSubst(const json &j) -> ThermoPropertiesSubstance { ThermoPropertiesSubstance tps; - string message; + std::string message; if (j.contains("sm_heat_capacity_p")) tps.heat_capacity_cp.sta = readValueErrorUnit(j, "sm_heat_capacity_p", tps.heat_capacity_cp.val, tps.heat_capacity_cp.err, "J/K/mol", message); @@ -403,7 +403,7 @@ auto thermoRefPropSubst(const json &j) -> ThermoPropertiesSubstance auto thermoRefPropReac(const json &j) -> ThermoPropertiesReaction { ThermoPropertiesReaction tpr; - string message; + std::string message; if (j.contains("logKr")) tpr.log_equilibrium_constant.sta = readValueErrorUnit(j, "logKr", tpr.log_equilibrium_constant.val, tpr.log_equilibrium_constant.err, "1", message); @@ -438,8 +438,8 @@ auto getReactants(const json &r) -> std::map auto parseElement(const std::string &data) -> Element { Element e; - string kbuf; - string name; + std::string kbuf; + std::string name; try { @@ -495,8 +495,8 @@ auto parseElement(const std::string &data) -> Element auto parseSubstance(const std::string &data) -> Substance { Substance s; - vector vkbuf; - string kbuf; + std::vector vkbuf; + std::string kbuf; try { @@ -583,8 +583,8 @@ auto parseSubstance(const std::string &data) -> Substance auto parseReaction(const std::string &data) -> Reaction { Reaction r; - string kbuf; - vector vkbuf; + std::string kbuf; + std::vector vkbuf; try { diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index a5e83cdc..cafc6d29 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -51,7 +51,7 @@ struct Database::Impl setDBElements( elements_map ); } - Impl(vector jsons, std::string _label) + Impl(std::vector jsons, std::string _label) { fromJSONs(jsons, _label); if (elements_map.size()>0) @@ -319,7 +319,7 @@ struct Database::Impl } - auto fromJSONs(vector jsons, std::string _label) -> void + auto fromJSONs(std::vector jsons, std::string _label) -> void { try { @@ -345,7 +345,7 @@ Database::Database(std::string filename) : pimpl(new Impl(filename)) {} -Database::Database(vector jsonRecords, std::string _label="unknown label") +Database::Database(std::vector jsonRecords, std::string _label="unknown label") : pimpl(new Impl(jsonRecords, _label)) {} @@ -367,7 +367,7 @@ auto Database::appendData(std::string filename) -> void pimpl->setDBElements(pimpl->mapElements()); } -auto Database::appendData(vector jsonRecords, std::string _label = "unknown label") -> void +auto Database::appendData(std::vector jsonRecords, std::string _label = "unknown label") -> void { auto elements_number = pimpl->mapElements().size(); pimpl->fromJSONs(jsonRecords, _label); diff --git a/ThermoFun/GlobalFunctions.cpp b/ThermoFun/GlobalFunctions.cpp index 3d5627c0..56045cc4 100644 --- a/ThermoFun/GlobalFunctions.cpp +++ b/ThermoFun/GlobalFunctions.cpp @@ -8,7 +8,7 @@ auto availableSubstanceTPMethods() -> const std::string std::string r; for (auto a : enum_method_substance) { - r += "{\"method\": {\"" + to_string(a.first) + "\": \"" + a.second + "\"}"; + r += "{\"method\": {\"" + std::to_string(a.first) + "\": \"" + a.second + "\"}"; auto type = (SubstanceTPMethodType) a.first; if (substance_method_parameters.at(type).size() == 1 && substance_method_parameters.at(type)[0] !="") { @@ -48,7 +48,7 @@ auto availableReactionTPMethods() -> const std::string std::string r; for (auto a : enum_method_reaction) { - r += "{\"method\": {\"" + to_string(a.first) + "\": \"" + a.second + "\"}"; + r += "{\"method\": {\"" + std::to_string(a.first) + "\": \"" + a.second + "\"}"; auto type = (ReactionTPMethodType) a.first; if (reaction_method_parameters.at(type).size() == 1 && reaction_method_parameters.at(type)[0] !="") { diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index 0245589c..10a9eabf 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -15,8 +15,6 @@ #define OutputSTEAM_CONVENTION -using namespace std; - ///@cond INTERNAL namespace ThermoFun { diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 774e4afb..715ec252 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -69,7 +69,7 @@ struct Reaction::Impl { if( str.empty()) return; - string::size_type pos1 = str.find_first_not_of(valof); + std::string::size_type pos1 = str.find_first_not_of(valof); std::string::size_type pos2 = str.find_last_not_of(valof); str = str.substr( (pos1 == std::string::npos ? 0 : pos1), (pos2 == std::string::npos ? str.length() - 1 : pos2 - pos1 + 1)); @@ -343,14 +343,14 @@ auto Reaction::fromEquation(const std::string &reactionEquation) -> void pimpl->fromEquation(reactionEquation); } -auto Reaction::checkCalcMethodBounds(string modelName, double T, double P, ThermoPropertiesReaction &tpr) -> void +auto Reaction::checkCalcMethodBounds(std::string modelName, double T, double P, ThermoPropertiesReaction &tpr) -> void { if (pimpl->upper_P<(P) || pimpl->upper_T<(T) || pimpl->lower_P>(P) || pimpl->lower_T>(T)) { - string message = modelName +": out of " - "T(" + to_string(pimpl->lower_T) + "-" + to_string(pimpl->upper_T) +" K) and " - "P(" + to_string(pimpl->lower_P) + "-" + to_string(pimpl->upper_P) +" Pa) bounds"; + std::string message = modelName +": out of " + "T(" + std::to_string(pimpl->lower_T) + "-" + std::to_string(pimpl->upper_T) +" K) and " + "P(" + std::to_string(pimpl->lower_P) + "-" + std::to_string(pimpl->upper_P) +" Pa) bounds"; setMessage(Reaktoro_::Status::calculated, message, tpr ); } diff --git a/ThermoFun/Reaction.h b/ThermoFun/Reaction.h index 8d2ca498..f4a297f0 100644 --- a/ThermoFun/Reaction.h +++ b/ThermoFun/Reaction.h @@ -151,7 +151,7 @@ class Reaction /// @param T temparature in bar /// @param P pressure in C /// @param tpr calculated properties of the reaction, their status message is changed is T and P is out of bounds - auto checkCalcMethodBounds(string modelName, double T, double P, ThermoPropertiesReaction &tpr) -> void; + auto checkCalcMethodBounds(std::string modelName, double T, double P, ThermoPropertiesReaction &tpr) -> void; /// Returns the vector of logK as a function of T coefficients calculated based on the defined method and the available data auto calc_logK_fT_coefficients() -> vd; diff --git a/ThermoFun/Substance.cpp b/ThermoFun/Substance.cpp index 92cde0b1..c8164e49 100644 --- a/ThermoFun/Substance.cpp +++ b/ThermoFun/Substance.cpp @@ -321,14 +321,14 @@ auto Substance::jsonString() const -> std::string return pimpl->jString; } -auto Substance::checkCalcMethodBounds(string modelName, double T, double P, ThermoPropertiesSubstance &tps) -> void +auto Substance::checkCalcMethodBounds(std::string modelName, double T, double P, ThermoPropertiesSubstance &tps) -> void { if (pimpl->upper_P<(P) || pimpl->upper_T<(T) || pimpl->lower_P>(P) || pimpl->lower_T>(T)) { - string message = modelName +": out of " - "T(" + to_string(pimpl->lower_T) + "-" + to_string(pimpl->upper_T) +" K) and " - "P(" + to_string(pimpl->lower_P) + "-" + to_string(pimpl->upper_P) +" Pa) bounds"; + std::string message = modelName +": out of " + "T(" + std::to_string(pimpl->lower_T) + "-" + std::to_string(pimpl->upper_T) +" K) and " + "P(" + std::to_string(pimpl->lower_P) + "-" + std::to_string(pimpl->upper_P) +" Pa) bounds"; setMessage(Reaktoro_::Status::calculated, message, tps ); } diff --git a/ThermoFun/Substance.h b/ThermoFun/Substance.h index f83f5ff0..9dac85fa 100644 --- a/ThermoFun/Substance.h +++ b/ThermoFun/Substance.h @@ -190,7 +190,7 @@ class Substance /// @param T temparature in Pa /// @param P pressure in K /// @param tps calculated properties of the substance, their status message is changed is T and P is out of bounds - auto checkCalcMethodBounds(string modelName, double T, double P, ThermoPropertiesSubstance &tps) -> void; + auto checkCalcMethodBounds(std::string modelName, double T, double P, ThermoPropertiesSubstance &tps) -> void; private: struct Impl; diff --git a/ThermoFun/Substances/EmpiricalCpIntegration.cpp b/ThermoFun/Substances/EmpiricalCpIntegration.cpp index a7cbbecf..6e4d85f4 100644 --- a/ThermoFun/Substances/EmpiricalCpIntegration.cpp +++ b/ThermoFun/Substances/EmpiricalCpIntegration.cpp @@ -17,7 +17,7 @@ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pres Reaktoro_::ThermoScalar V; int k = -1; - vector ac; + std::vector ac; auto TK_ = TK; for (unsigned i = 0; i < 16; i++) { diff --git a/ThermoFun/Substances/Gases/s_solmod2_.cpp b/ThermoFun/Substances/Gases/s_solmod2_.cpp index 2feceaef..3ae47b40 100644 --- a/ThermoFun/Substances/Gases/s_solmod2_.cpp +++ b/ThermoFun/Substances/Gases/s_solmod2_.cpp @@ -28,7 +28,7 @@ #include #include #include -using namespace std; + #include "s_solmod_.h" #include "verror.h" diff --git a/ThermoFun/Substances/Gases/s_solmod_.cpp b/ThermoFun/Substances/Gases/s_solmod_.cpp index e591c259..dbac64c9 100644 --- a/ThermoFun/Substances/Gases/s_solmod_.cpp +++ b/ThermoFun/Substances/Gases/s_solmod_.cpp @@ -474,13 +474,13 @@ double TSolMod::ideal_conf_entropy() } // access from node -void TSolMod::Set_aIPc( const vector aIPc_ ) +void TSolMod::Set_aIPc( const std::vector aIPc_ ) { long int rc; if( (long)aIPc_.size() != (NPar*NPcoef) ) { ThermoFun::thfun_logger->critical( - "\nTNode::Set_aIPc() error: vector aIPc does not match the dimensions specified in the GEMS4K IPM file (NPar*NPcoef) !!!!" + "\nTNode::Set_aIPc() error: std::vector aIPc does not match the dimensions specified in the GEMS4K IPM file (NPar*NPcoef) !!!!" "\n aIPc.size() = {}, NPar*NPcoef = {} bailing out now ... \n", aIPc_.size(), NPar*NPcoef); exit(1); } @@ -488,7 +488,7 @@ void TSolMod::Set_aIPc( const vector aIPc_ ) aIPc[ rc ] = aIPc_[ rc ]; // pointer to list of indices of interaction param coeffs, NPar * MaxOrd } -void TSolMod::Get_aIPc ( vector &aIPc_ ) +void TSolMod::Get_aIPc ( std::vector &aIPc_ ) { aIPc_.clear(); aIPc_.resize( (NPar*NPcoef) ); @@ -500,13 +500,13 @@ void TSolMod::Get_aIPc ( vector &aIPc_ ) } } -void TSolMod::Set_aDCc( const vector aDCc_ ) +void TSolMod::Set_aDCc( const std::vector aDCc_ ) { long int rc; if( (long)aDCc_.size() != (NComp*NP_DC) ) { ThermoFun::thfun_logger->critical( - "\nTNode::Set_aDCc() error: vector aDCc does not match the dimensions specified in the GEMS4K IPM file (NComp*NP_DC) !!!!" + "\nTNode::Set_aDCc() error: std::vector aDCc does not match the dimensions specified in the GEMS4K IPM file (NComp*NP_DC) !!!!" "\n aDCc.size() = = {}, NComp*NP_DC = {} bailing out now ... \n", aDCc_.size(), NComp*NP_DC); exit(1); } @@ -516,7 +516,7 @@ void TSolMod::Set_aDCc( const vector aDCc_ ) } } -void TSolMod::Get_aDCc( vector &aDCc_ ) +void TSolMod::Get_aDCc( std::vector &aDCc_ ) { aDCc_.clear(); aDCc_.resize( (NComp*NP_DC) ); @@ -528,7 +528,7 @@ void TSolMod::Get_aDCc( vector &aDCc_ ) } } -void TSolMod::Get_aIPx( vector &aIPx_ ) +void TSolMod::Get_aIPx( std::vector &aIPx_ ) { long int i=0; aIPx_.clear(); diff --git a/ThermoFun/Substances/Gases/s_solmod_.h b/ThermoFun/Substances/Gases/s_solmod_.h index e8f35926..7c6aa0a0 100644 --- a/ThermoFun/Substances/Gases/s_solmod_.h +++ b/ThermoFun/Substances/Gases/s_solmod_.h @@ -30,8 +30,6 @@ #define _s_solmod_h_ #include -#include -using namespace std; namespace solmod { @@ -273,13 +271,13 @@ class TSolMod void getSolutionData( SolutionData *sd ); // access from node - void Set_aIPc( const vector aIPc_ ); - void Get_aIPc ( vector &aIPc_ ); + void Set_aIPc( const std::vector aIPc_ ); + void Get_aIPc ( std::vector &aIPc_ ); - void Set_aDCc( const vector aDCc_ ); - void Get_aDCc( vector &aDCc_ ); + void Set_aDCc( const std::vector aDCc_ ); + void Get_aDCc( std::vector &aDCc_ ); - void Get_aIPx( vector &aIPx_ ); + void Get_aIPx( std::vector &aIPx_ ); void Get_NPar_NPcoef_MaxOrd_NComp_NP_DC ( long int &NPar_, long int &NPcoef_, long int &MaxOrd_, long int &NComp_, long int &NP_DC_ ); @@ -1292,8 +1290,8 @@ class TSIT: public TSolMod private: // data objects copied from MULTI - double *z; ///< vector of species charges (for aqueous models) - double *m; ///< vector of species molalities (for aqueous models) + double *z; ///< std::vector of species charges (for aqueous models) + double *m; ///< std::vector of species molalities (for aqueous models) double *RhoW; ///< water density properties double *EpsW; ///< water dielectrical properties @@ -1445,7 +1443,7 @@ class TPitzer: public TSolMod double lnGammaX( long int X, double DH_term ); double lnGammaH2O( double DH_term ); - /// Calc vector of interaction parameters corrected to T,P of interest + /// Calc std::vector of interaction parameters corrected to T,P of interest void PTcalc( int Gex_or_Sex ); /// Calculation KCl activity coefficients for McInnes scaling diff --git a/ThermoFun/Substances/Gases/verror.h b/ThermoFun/Substances/Gases/verror.h index fbf37af0..8d53b4c9 100644 --- a/ThermoFun/Substances/Gases/verror.h +++ b/ThermoFun/Substances/Gases/verror.h @@ -25,25 +25,23 @@ #ifndef _verror_h_ #define _verror_h_ - #include -using namespace std; -static const size_t npos = string::npos; +static const size_t npos = std::string::npos; // static const size_t npos = static_cast(-1); // static const size_t npos=32767; /wp sergey 2004 from below assignment -void strip(string& str); +void strip(std::string& str); struct TError { - string mess; - string title; + std::string mess; + std::string title; TError() {} - TError(const string& titl, const string& msg): + TError(const std::string& titl, const std::string& msg): mess(msg), title(titl) {} @@ -64,7 +62,7 @@ struct TFatalError: TError(err) {} - TFatalError(const string& titl, const string& msg): + TFatalError(const std::string& titl, const std::string& msg): TError( titl, msg ) {} @@ -72,13 +70,13 @@ struct TFatalError: inline -void Error(const string& title, const string& message) +void Error(const std::string& title, const std::string& message) { throw TError(title, message); } inline -void ErrorIf(bool error, const string& title, const string& message) +void ErrorIf(bool error, const std::string& title, const std::string& message) { if(error) throw TError(title, message); diff --git a/ThermoFun/Substances/Solids/SolidBMGottschalk.cpp b/ThermoFun/Substances/Solids/SolidBMGottschalk.cpp index 8882b0cc..bc0319d7 100644 --- a/ThermoFun/Substances/Solids/SolidBMGottschalk.cpp +++ b/ThermoFun/Substances/Solids/SolidBMGottschalk.cpp @@ -63,7 +63,7 @@ auto BM_Volume( Reaktoro_::Pressure P, Reaktoro_::ThermoScalar vt, Reaktoro_::Th // calculate the integral vdP using the Birch-Murnaghan EOS // this function will be incorporated into GEM-Selektor v.2.1.0 code auto BirchMurnaghan( double Pref, Reaktoro_::Pressure P, Reaktoro_::Temperature Tref, Reaktoro_::Temperature T, Reaktoro_::ThermoScalar v0, - vector BMConst, Reaktoro_::ThermoScalar &vv, Reaktoro_::ThermoScalar &alpha, Reaktoro_::ThermoScalar &beta, + std::vector BMConst, Reaktoro_::ThermoScalar &vv, Reaktoro_::ThermoScalar &alpha, Reaktoro_::ThermoScalar &beta, Reaktoro_::ThermoScalar &dG, Reaktoro_::ThermoScalar &dH, Reaktoro_::ThermoScalar &dS ) -> void { Reaktoro_::ThermoScalar vt, /*vpt,*/ a1, a2, a3, /*a4, a5,*/ kt00, kt0, dkdt, kp, kpp, vstart, diff --git a/ThermoFun/Substances/Solids/SolidHPLandau.cpp b/ThermoFun/Substances/Solids/SolidHPLandau.cpp index f0f01e27..ea441c66 100644 --- a/ThermoFun/Substances/Solids/SolidHPLandau.cpp +++ b/ThermoFun/Substances/Solids/SolidHPLandau.cpp @@ -9,7 +9,7 @@ namespace ThermoFun { auto thermoPropertiesHPLandau(Reaktoro_::Temperature TK, Reaktoro_::Pressure Pbar, Substance subst, ThermoPropertiesSubstance tps) -> ThermoPropertiesSubstance { Reaktoro_::ThermoScalar Tcr, Qq, dQq; - vector transProp = subst.thermoParameters().m_landau_phase_trans_props; + std::vector transProp = subst.thermoParameters().m_landau_phase_trans_props; // auto (P/1000) = Reaktoro::Pressure (p.val /1000); // in kbar auto TrK = subst.referenceT(); diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 9300ce7d..3c0d4d26 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -18,7 +18,7 @@ namespace ThermoFun { -bool iequals(const string &a, const string &b) +bool iequals(const std::string &a, const std::string &b) { size_t sz = a.size(); if (b.size() != sz) @@ -515,7 +515,7 @@ struct ThermoEngine::Impl { ThermoPropertiesSubstance tps, reacTps; ThermoPropertiesReaction tpr; - string reactionSymbol = subst.reactionSymbol(); + std::string reactionSymbol = subst.reactionSymbol(); Reaction reaction; std::map reactants; @@ -708,7 +708,7 @@ struct ThermoEngine::Impl tpr.reaction_internal_energy = 0.0; tpr.reaction_helmholtz_energy = 0.0; - string message = "Calculated from the reaction components: " + reaction.symbol() + "; "; + std::string message = "Calculated from the reaction components: " + reaction.symbol() + "; "; for (auto &reactant : reaction.reactants()) { diff --git a/ThermoFun/ThermoModelsSolvent.cpp b/ThermoFun/ThermoModelsSolvent.cpp index 2a4cd73f..76d6f684 100644 --- a/ThermoFun/ThermoModelsSolvent.cpp +++ b/ThermoFun/ThermoModelsSolvent.cpp @@ -14,7 +14,7 @@ namespace ThermoFun { -auto checkModelValidity(double T, double P, double Tmax, double /*Tmin*/, double Pmax, double Pmin, string model) -> void +auto checkModelValidity(double T, double P, double Tmax, double /*Tmin*/, double Pmax, double Pmin, std::string model) -> void { // Check if given temperature is within the allowed range if(T < 0 /*Tmin*/ || T > Tmax) diff --git a/ThermoFun/ThermoModelsSubstance.cpp b/ThermoFun/ThermoModelsSubstance.cpp index 3122e93f..ae040826 100644 --- a/ThermoFun/ThermoModelsSubstance.cpp +++ b/ThermoFun/ThermoModelsSubstance.cpp @@ -28,7 +28,7 @@ namespace ThermoFun { -auto checkModelValidity(double T, double P, double Tmax, /*double Tmin,*/ double Pmax, /*double Pmin,*/ Substance species, string model) -> void +auto checkModelValidity(double T, double P, double Tmax, /*double Tmin,*/ double Pmax, /*double Pmin,*/ Substance species, std::string model) -> void { // Check if given temperature is within the allowed range if(T < 0 /*Tmin*/ || T > Tmax) diff --git a/python/pyThermoFun/Batch/pyOutputBatch.cpp b/python/pyThermoFun/Batch/pyOutputBatch.cpp index 5f20ef3a..1e3d7bea 100644 --- a/python/pyThermoFun/Batch/pyOutputBatch.cpp +++ b/python/pyThermoFun/Batch/pyOutputBatch.cpp @@ -26,7 +26,6 @@ namespace py = pybind11; #include //#include //#include -using namespace std; namespace ThermoFun { diff --git a/python/pyThermoFun/Batch/pyThermoBatch.cpp b/python/pyThermoFun/Batch/pyThermoBatch.cpp index 97a9dfd1..8109196a 100644 --- a/python/pyThermoFun/Batch/pyThermoBatch.cpp +++ b/python/pyThermoFun/Batch/pyThermoBatch.cpp @@ -16,21 +16,20 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +// C++ includes +#include + // pybind11 includes #include #include namespace py = pybind11; -// C++ includes -#include - // ThermoFun includes #include #include #include #include #include -using namespace std; namespace ThermoFun { diff --git a/python/pyThermoFun/pySubstance.cpp b/python/pyThermoFun/pySubstance.cpp index 1c460d60..df72f1f6 100644 --- a/python/pyThermoFun/pySubstance.cpp +++ b/python/pyThermoFun/pySubstance.cpp @@ -24,8 +24,6 @@ namespace py = pybind11; #include #include #include -using namespace std; - namespace ThermoFun { diff --git a/tests/interfaceTest/interfaceTest.pro b/tests/interfaceTest/interfaceTest.pro index 80e744dd..59e55963 100644 --- a/tests/interfaceTest/interfaceTest.pro +++ b/tests/interfaceTest/interfaceTest.pro @@ -15,7 +15,7 @@ DEFINES += IPMGEMPLUGIN DEFINES += NOPARTICLEARRAY ThermoFun_TEST_CPP = ./src -ThermoFun_CPP = ../../../thermoFun/ThermoFun +ThermoFun_CPP = ../../ThermoFun ThermoFun_TEST_H = $$ThermoFun_TEST_CPP ThermoFun_H = $$ThermoFun_CPP From fc6c1283295996b7c58ba0cfc4bbd0f87dde271c Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 30 Jun 2022 11:18:16 +0200 Subject: [PATCH 134/190] trying to fix CI for win --- ThermoFun/ThermoFun.h | 2 ++ python/pyThermoFun/Batch/pyOutputBatch.cpp | 4 ++++ python/pyThermoFun/Batch/pyThermoBatch.cpp | 4 ++++ python/pyThermoFun/Common/pyThermoScalar.cpp | 4 ++++ python/pyThermoFun/PyThermoFun.hpp | 6 ++++++ python/pyThermoFun/pyDatabase.cpp | 4 ++++ python/pyThermoFun/pyElement.cpp | 4 ++++ python/pyThermoFun/pyReaction.cpp | 4 ++++ python/pyThermoFun/pySubstance.cpp | 4 ++++ python/pyThermoFun/pyThermoEngine.cpp | 4 ++++ python/pyThermoFun/pyThermoParameters.cpp | 4 ++++ python/pyThermoFun/pyThermoProperties.cpp | 4 ++++ 12 files changed, 48 insertions(+) diff --git a/ThermoFun/ThermoFun.h b/ThermoFun/ThermoFun.h index d2cceca0..48996049 100644 --- a/ThermoFun/ThermoFun.h +++ b/ThermoFun/ThermoFun.h @@ -1,3 +1,5 @@ +#pragma once + #include "Batch/ThermoBatch.h" #include "Batch/OutputBatch.h" #include "Common/ParseJsonToData.h" diff --git a/python/pyThermoFun/Batch/pyOutputBatch.cpp b/python/pyThermoFun/Batch/pyOutputBatch.cpp index 1e3d7bea..5b1a9c6e 100644 --- a/python/pyThermoFun/Batch/pyOutputBatch.cpp +++ b/python/pyThermoFun/Batch/pyOutputBatch.cpp @@ -16,6 +16,10 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#if (_MSC_VER > 1929) +#include +#endif + // pybind11 includes #include #include diff --git a/python/pyThermoFun/Batch/pyThermoBatch.cpp b/python/pyThermoFun/Batch/pyThermoBatch.cpp index 8109196a..d9126ceb 100644 --- a/python/pyThermoFun/Batch/pyThermoBatch.cpp +++ b/python/pyThermoFun/Batch/pyThermoBatch.cpp @@ -16,6 +16,10 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#if (_MSC_VER > 1929) +#include +#endif + // C++ includes #include diff --git a/python/pyThermoFun/Common/pyThermoScalar.cpp b/python/pyThermoFun/Common/pyThermoScalar.cpp index f6ce3a52..af09b0ba 100644 --- a/python/pyThermoFun/Common/pyThermoScalar.cpp +++ b/python/pyThermoFun/Common/pyThermoScalar.cpp @@ -16,6 +16,10 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#if (_MSC_VER > 1929) +#include +#endif + // pybind11 includes #include #include diff --git a/python/pyThermoFun/PyThermoFun.hpp b/python/pyThermoFun/PyThermoFun.hpp index 940b542c..a8da32b7 100644 --- a/python/pyThermoFun/PyThermoFun.hpp +++ b/python/pyThermoFun/PyThermoFun.hpp @@ -16,6 +16,12 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#pragma once + +#if (_MSC_VER > 1929) +#include +#endif + // pybind11 includes #include namespace py = pybind11; diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index ceb879a7..d39b67cc 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -16,6 +16,10 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#if (_MSC_VER > 1929) +#include +#endif + // pybind11 includes #include #include diff --git a/python/pyThermoFun/pyElement.cpp b/python/pyThermoFun/pyElement.cpp index 4cc8f60d..5836a725 100644 --- a/python/pyThermoFun/pyElement.cpp +++ b/python/pyThermoFun/pyElement.cpp @@ -16,6 +16,10 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#if (_MSC_VER > 1929) +#include +#endif + // pybind11 includes #include namespace py = pybind11; diff --git a/python/pyThermoFun/pyReaction.cpp b/python/pyThermoFun/pyReaction.cpp index 4ba07270..bf409a21 100644 --- a/python/pyThermoFun/pyReaction.cpp +++ b/python/pyThermoFun/pyReaction.cpp @@ -16,6 +16,10 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#if (_MSC_VER > 1929) +#include +#endif + // pybind11 includes #include #include diff --git a/python/pyThermoFun/pySubstance.cpp b/python/pyThermoFun/pySubstance.cpp index df72f1f6..407e8a96 100644 --- a/python/pyThermoFun/pySubstance.cpp +++ b/python/pyThermoFun/pySubstance.cpp @@ -16,6 +16,10 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#if (_MSC_VER > 1929) +#include +#endif + // pybind11 includes #include namespace py = pybind11; diff --git a/python/pyThermoFun/pyThermoEngine.cpp b/python/pyThermoFun/pyThermoEngine.cpp index cee2e7c8..95fcfe5f 100644 --- a/python/pyThermoFun/pyThermoEngine.cpp +++ b/python/pyThermoFun/pyThermoEngine.cpp @@ -16,6 +16,10 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#if (_MSC_VER > 1929) +#include +#endif + // pybind11 includes #include #include diff --git a/python/pyThermoFun/pyThermoParameters.cpp b/python/pyThermoFun/pyThermoParameters.cpp index d49a4997..7cd0afff 100644 --- a/python/pyThermoFun/pyThermoParameters.cpp +++ b/python/pyThermoFun/pyThermoParameters.cpp @@ -16,6 +16,10 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#if (_MSC_VER > 1929) +#include +#endif + // pybind11 includes #include #include diff --git a/python/pyThermoFun/pyThermoProperties.cpp b/python/pyThermoFun/pyThermoProperties.cpp index aa8c8028..f7fea7e7 100644 --- a/python/pyThermoFun/pyThermoProperties.cpp +++ b/python/pyThermoFun/pyThermoProperties.cpp @@ -16,6 +16,10 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#if (_MSC_VER > 1929) +#include +#endif + // pybind11 includes #include namespace py = pybind11; From cea0f77d5c527a209823ff65ec1c8bfa533a722c Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 30 Jun 2022 11:29:41 +0200 Subject: [PATCH 135/190] trying to fix CI for win --- python/pyThermoFun/Batch/pyOutputBatch.cpp | 2 +- python/pyThermoFun/Batch/pyThermoBatch.cpp | 2 +- python/pyThermoFun/Common/pyThermoScalar.cpp | 2 +- python/pyThermoFun/PyThermoFun.hpp | 2 +- python/pyThermoFun/pyDatabase.cpp | 2 +- python/pyThermoFun/pyElement.cpp | 2 +- python/pyThermoFun/pyReaction.cpp | 2 +- python/pyThermoFun/pySubstance.cpp | 2 +- python/pyThermoFun/pyThermoEngine.cpp | 2 +- python/pyThermoFun/pyThermoParameters.cpp | 2 +- python/pyThermoFun/pyThermoProperties.cpp | 2 +- 11 files changed, 11 insertions(+), 11 deletions(-) diff --git a/python/pyThermoFun/Batch/pyOutputBatch.cpp b/python/pyThermoFun/Batch/pyOutputBatch.cpp index 5b1a9c6e..7854fb49 100644 --- a/python/pyThermoFun/Batch/pyOutputBatch.cpp +++ b/python/pyThermoFun/Batch/pyOutputBatch.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif diff --git a/python/pyThermoFun/Batch/pyThermoBatch.cpp b/python/pyThermoFun/Batch/pyThermoBatch.cpp index d9126ceb..5c93de73 100644 --- a/python/pyThermoFun/Batch/pyThermoBatch.cpp +++ b/python/pyThermoFun/Batch/pyThermoBatch.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif diff --git a/python/pyThermoFun/Common/pyThermoScalar.cpp b/python/pyThermoFun/Common/pyThermoScalar.cpp index af09b0ba..5770fc2e 100644 --- a/python/pyThermoFun/Common/pyThermoScalar.cpp +++ b/python/pyThermoFun/Common/pyThermoScalar.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif diff --git a/python/pyThermoFun/PyThermoFun.hpp b/python/pyThermoFun/PyThermoFun.hpp index a8da32b7..1c608d43 100644 --- a/python/pyThermoFun/PyThermoFun.hpp +++ b/python/pyThermoFun/PyThermoFun.hpp @@ -18,7 +18,7 @@ #pragma once -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index d39b67cc..827498d5 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif diff --git a/python/pyThermoFun/pyElement.cpp b/python/pyThermoFun/pyElement.cpp index 5836a725..5554fa26 100644 --- a/python/pyThermoFun/pyElement.cpp +++ b/python/pyThermoFun/pyElement.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif diff --git a/python/pyThermoFun/pyReaction.cpp b/python/pyThermoFun/pyReaction.cpp index bf409a21..a602dd68 100644 --- a/python/pyThermoFun/pyReaction.cpp +++ b/python/pyThermoFun/pyReaction.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif diff --git a/python/pyThermoFun/pySubstance.cpp b/python/pyThermoFun/pySubstance.cpp index 407e8a96..0832f97a 100644 --- a/python/pyThermoFun/pySubstance.cpp +++ b/python/pyThermoFun/pySubstance.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif diff --git a/python/pyThermoFun/pyThermoEngine.cpp b/python/pyThermoFun/pyThermoEngine.cpp index 95fcfe5f..ef18e8d6 100644 --- a/python/pyThermoFun/pyThermoEngine.cpp +++ b/python/pyThermoFun/pyThermoEngine.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif diff --git a/python/pyThermoFun/pyThermoParameters.cpp b/python/pyThermoFun/pyThermoParameters.cpp index 7cd0afff..d0b2731f 100644 --- a/python/pyThermoFun/pyThermoParameters.cpp +++ b/python/pyThermoFun/pyThermoParameters.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif diff --git a/python/pyThermoFun/pyThermoProperties.cpp b/python/pyThermoFun/pyThermoProperties.cpp index f7fea7e7..9d102e1f 100644 --- a/python/pyThermoFun/pyThermoProperties.cpp +++ b/python/pyThermoFun/pyThermoProperties.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#if (_MSC_VER > 1929) +#ifdef _WIN32 #include #endif From f9cd9b4914d9258eecc999acd54251360447ed58 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 30 Jun 2022 11:57:52 +0200 Subject: [PATCH 136/190] pybind11 msvc compiler bug https://github.com/microsoft/onnxruntime/issues/9735 --- ThermoFun/Batch/ThermoBatch.cpp | 2 +- ThermoFun/Common/ThermoScalar.hpp | 2 +- python/pyThermoFun/Batch/pyOutputBatch.cpp | 2 +- python/pyThermoFun/Batch/pyThermoBatch.cpp | 2 +- python/pyThermoFun/Common/pyThermoScalar.cpp | 2 +- python/pyThermoFun/PyThermoFun.hpp | 2 +- python/pyThermoFun/pyDatabase.cpp | 2 +- python/pyThermoFun/pyElement.cpp | 2 +- python/pyThermoFun/pyReaction.cpp | 2 +- python/pyThermoFun/pySubstance.cpp | 2 +- python/pyThermoFun/pyThermoEngine.cpp | 2 +- python/pyThermoFun/pyThermoParameters.cpp | 2 +- python/pyThermoFun/pyThermoProperties.cpp | 2 +- 13 files changed, 13 insertions(+), 13 deletions(-) diff --git a/ThermoFun/Batch/ThermoBatch.cpp b/ThermoFun/Batch/ThermoBatch.cpp index c40dd7ca..9ae20386 100644 --- a/ThermoFun/Batch/ThermoBatch.cpp +++ b/ThermoFun/Batch/ThermoBatch.cpp @@ -9,7 +9,7 @@ #include "ThermoEngine.h" #include "Common/Units.hpp" -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #else #endif diff --git a/ThermoFun/Common/ThermoScalar.hpp b/ThermoFun/Common/ThermoScalar.hpp index afda93e3..7c0e384b 100644 --- a/ThermoFun/Common/ThermoScalar.hpp +++ b/ThermoFun/Common/ThermoScalar.hpp @@ -24,7 +24,7 @@ #include #include -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/Batch/pyOutputBatch.cpp b/python/pyThermoFun/Batch/pyOutputBatch.cpp index 7854fb49..0f9ff711 100644 --- a/python/pyThermoFun/Batch/pyOutputBatch.cpp +++ b/python/pyThermoFun/Batch/pyOutputBatch.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/Batch/pyThermoBatch.cpp b/python/pyThermoFun/Batch/pyThermoBatch.cpp index 5c93de73..bf48722f 100644 --- a/python/pyThermoFun/Batch/pyThermoBatch.cpp +++ b/python/pyThermoFun/Batch/pyThermoBatch.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/Common/pyThermoScalar.cpp b/python/pyThermoFun/Common/pyThermoScalar.cpp index 5770fc2e..da31bf61 100644 --- a/python/pyThermoFun/Common/pyThermoScalar.cpp +++ b/python/pyThermoFun/Common/pyThermoScalar.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/PyThermoFun.hpp b/python/pyThermoFun/PyThermoFun.hpp index 1c608d43..8954ce22 100644 --- a/python/pyThermoFun/PyThermoFun.hpp +++ b/python/pyThermoFun/PyThermoFun.hpp @@ -18,7 +18,7 @@ #pragma once -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index 827498d5..21a34bf8 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/pyElement.cpp b/python/pyThermoFun/pyElement.cpp index 5554fa26..00676b57 100644 --- a/python/pyThermoFun/pyElement.cpp +++ b/python/pyThermoFun/pyElement.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/pyReaction.cpp b/python/pyThermoFun/pyReaction.cpp index a602dd68..058542b4 100644 --- a/python/pyThermoFun/pyReaction.cpp +++ b/python/pyThermoFun/pyReaction.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/pySubstance.cpp b/python/pyThermoFun/pySubstance.cpp index 0832f97a..32981048 100644 --- a/python/pyThermoFun/pySubstance.cpp +++ b/python/pyThermoFun/pySubstance.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/pyThermoEngine.cpp b/python/pyThermoFun/pyThermoEngine.cpp index ef18e8d6..137deb1e 100644 --- a/python/pyThermoFun/pyThermoEngine.cpp +++ b/python/pyThermoFun/pyThermoEngine.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/pyThermoParameters.cpp b/python/pyThermoFun/pyThermoParameters.cpp index d0b2731f..1091cec2 100644 --- a/python/pyThermoFun/pyThermoParameters.cpp +++ b/python/pyThermoFun/pyThermoParameters.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif diff --git a/python/pyThermoFun/pyThermoProperties.cpp b/python/pyThermoFun/pyThermoProperties.cpp index 9d102e1f..0db02063 100644 --- a/python/pyThermoFun/pyThermoProperties.cpp +++ b/python/pyThermoFun/pyThermoProperties.cpp @@ -16,7 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . -#ifdef _WIN32 +#if _MSC_VER >= 1929 #include #endif From 4d7719c8aa54bfa20e7b8ff18cf2314a479748a9 Mon Sep 17 00:00:00 2001 From: svetad Date: Thu, 30 Jun 2022 15:04:33 +0300 Subject: [PATCH 137/190] Removed test fix CI --- ThermoFun/Common/ThermoScalar.hpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/ThermoFun/Common/ThermoScalar.hpp b/ThermoFun/Common/ThermoScalar.hpp index 7c0e384b..34ae1e98 100644 --- a/ThermoFun/Common/ThermoScalar.hpp +++ b/ThermoFun/Common/ThermoScalar.hpp @@ -24,9 +24,6 @@ #include #include -#if _MSC_VER >= 1929 -#include -#endif namespace Reaktoro_ { From 2de44c3b9002b78ac45733f1e35b1ebb7271dcd4 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 30 Jun 2022 16:35:19 +0200 Subject: [PATCH 138/190] changes to use of logger --- ThermoFun/Common/ParseJsonToData.cpp | 6 +++--- ThermoFun/Database.cpp | 6 +++--- ThermoFun/Substances/Solids/SolidHPLandau.cpp | 2 +- ThermoFun/Substances/Solute/SoluteHKFgems.cpp | 8 +------- ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp | 8 +------- tests/interfaceTest/interfaceTest.pro | 2 +- 6 files changed, 10 insertions(+), 22 deletions(-) diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index 78241e8d..7eef9c2b 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -486,7 +486,7 @@ auto parseElement(const std::string &data) -> Element } catch (json::exception &ex) { - thfun_logger->warn(" exception id: {} message: {}", ex.id, ex.what()); + thfun_logger->error(" exception id: {} message: {}", ex.id, ex.what()); } return e; @@ -574,7 +574,7 @@ auto parseSubstance(const std::string &data) -> Substance } catch (json::exception &ex) { - thfun_logger->warn(" exception id: {} message: {}", ex.id, ex.what()); + thfun_logger->error(" exception id: {} message: {}", ex.id, ex.what()); } return s; @@ -643,7 +643,7 @@ auto parseReaction(const std::string &data) -> Reaction } catch (json::exception &ex) { - thfun_logger->warn(" exception id: {} message: {}", ex.id, ex.what()); + thfun_logger->error(" exception id: {} message: {}", ex.id, ex.what()); } return r; diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index cafc6d29..b53ae193 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -225,7 +225,7 @@ struct Database::Impl { auto it = map_.find(symbol); if (it != map_.end()) { - thfun_logger->warn("The {} with symbol {} is already in the database. Overwritting ... \n" + thfun_logger->warn("The {} with symbol {} is already in the database. Overwriting ... \n" "To add it to the database as a separate record assign it a different symbol.", record_type, symbol); } } @@ -314,7 +314,7 @@ struct Database::Impl addRecords(j); } catch (json::exception &ex) { - thfun_logger->warn(" exception id: {} message: {}", ex.id, ex.what()); + thfun_logger->error(" exception id: {} message: {}", ex.id, ex.what()); } } @@ -332,7 +332,7 @@ struct Database::Impl } } catch (json::exception &ex) { - thfun_logger->warn(" exception id: {} message: {}", ex.id, ex.what()); + thfun_logger->error(" exception id: {} message: {}", ex.id, ex.what()); } } }; diff --git a/ThermoFun/Substances/Solids/SolidHPLandau.cpp b/ThermoFun/Substances/Solids/SolidHPLandau.cpp index ea441c66..dba06cfc 100644 --- a/ThermoFun/Substances/Solids/SolidHPLandau.cpp +++ b/ThermoFun/Substances/Solids/SolidHPLandau.cpp @@ -15,7 +15,7 @@ auto thermoPropertiesHPLandau(Reaktoro_::Temperature TK, Reaktoro_::Pressure Pba if (transProp.size() < 3) { - thfun_logger->info(" transition properties size {} ", transProp.size()); + thfun_logger->error(" transition properties size {} ", transProp.size()); errorModelParameters("transition properties", "HP Landau", __LINE__, __FILE__); } diff --git a/ThermoFun/Substances/Solute/SoluteHKFgems.cpp b/ThermoFun/Substances/Solute/SoluteHKFgems.cpp index 9352334a..f176e8aa 100644 --- a/ThermoFun/Substances/Solute/SoluteHKFgems.cpp +++ b/ThermoFun/Substances/Solute/SoluteHKFgems.cpp @@ -175,14 +175,8 @@ auto gShok2(Reaktoro_::Temperature TC, Reaktoro_::Pressure Pbar, const Propertie if (D.val >= 1.4) { - thfun_logger->warn(" {} {}: water density higher than 1.4 g*cm-3, Dw = {} g*cm-3.", + thfun_logger->warn(" {} {}: water density higher than 1.4 g*cm-3, Dw = {} g*cm-3. Outside the applicability limits of the HKF model.", __FILE__, __LINE__, static_cast(ps.density/1000) ); -// Exception exception; -// exception.error << "Error in gShock2"; -// exception.reason << "water density higher than 1.4 g*cm-3, Dw = " -// << D.val << "g*cm-3."; -// exception.line = __LINE__; -// RaiseError(exception); } // Check if the point (T,P) is inside region III or the shaded region in Fig. 6 of diff --git a/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp b/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp index b1c97a9d..62b5d6e3 100644 --- a/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp +++ b/ThermoFun/Substances/Solute/SoluteHKFreaktoro.cpp @@ -201,14 +201,8 @@ auto functionG(Reaktoro_::Temperature T, Reaktoro_::Pressure P, const Properties if (ps.density >= 1400) { - thfun_logger->warn(" {} {}: water density higher than 1.4 g*cm-3, Dw = {} g*cm-3.", + thfun_logger->warn(" {} {}: water density higher than 1.4 g*cm-3, Dw = {} g*cm-3. Outside the applicability limits of the HKF model.", __FILE__, __LINE__, static_cast(ps.density/1000)); -// Exception exception; -// exception.error << "Error in functionG"; -// exception.reason << "water density higher than 1.4 g*cm-3, Dw = " -// << ps.density / 1000 << "g*cm-3."; -// exception.line = __LINE__; -// RaiseError(exception) } // Check if the point (T,P) is inside region III or the shaded region in Fig. 6 of diff --git a/tests/interfaceTest/interfaceTest.pro b/tests/interfaceTest/interfaceTest.pro index 59e55963..a2c2292f 100644 --- a/tests/interfaceTest/interfaceTest.pro +++ b/tests/interfaceTest/interfaceTest.pro @@ -32,7 +32,7 @@ OBJECTS_DIR = obj # Define the directory where the gui, third-party libs, resources are located BUILD_DIR = $$OUT_PWD/.. -LIBS += -lChemicalFun +LIBS += -lChemicalFun -lfmt INCLUDEPATH += "/usr/local/include" DEPENDPATH += "/usr/local/include" From 86db0fbbaa00df46350dab36066b32bd5c7402e8 Mon Sep 17 00:00:00 2001 From: svetad Date: Wed, 6 Jul 2022 14:38:01 +0300 Subject: [PATCH 139/190] GEMS-210 Added function for set up logging level and log to file --- ThermoFun/Common/Exception.cpp | 33 +++++++++++++++++++++++++++++++++ ThermoFun/Common/Exception.h | 1 + 2 files changed, 34 insertions(+) diff --git a/ThermoFun/Common/Exception.cpp b/ThermoFun/Common/Exception.cpp index 8d7831ac..67d7054f 100644 --- a/ThermoFun/Common/Exception.cpp +++ b/ThermoFun/Common/Exception.cpp @@ -4,13 +4,46 @@ #include #include #include +#include #include "ThermoProperties.h" +#define LOG_PATTERN "[%n] [%^%l%$] %v" + namespace ThermoFun { // Thread-safe logger to stdout with colors std::shared_ptr thfun_logger = spdlog::stdout_color_mt("thermofun"); +void update_loggers( bool use_cout, const std::string& logfile_name, size_t log_level) +{ + auto thermofun_logger = spdlog::get("thermofun"); + auto chemicalfun_logger = spdlog::get("chemicalfun"); + + // change level + spdlog::level::level_enum log_lev = spdlog::level::info; + if( log_level<7 ) { + log_lev = static_cast(log_level); + } + thermofun_logger->set_level(log_lev); + chemicalfun_logger->set_level(log_lev); + + //change sinks + thermofun_logger->sinks().clear(); + chemicalfun_logger->sinks().clear(); + if(use_cout) { + auto console_output = std::make_shared(); + console_output->set_pattern(LOG_PATTERN); + thermofun_logger->sinks().push_back(console_output); + chemicalfun_logger->sinks().push_back(console_output); + } + if(!logfile_name.empty()) { + auto file_output = std::make_shared(logfile_name, 1048576, 3); + thermofun_logger->sinks().push_back(file_output); + chemicalfun_logger->sinks().push_back(file_output); + } +} + + namespace internal { /// Creates the location string from the file name and line number. /// The result of this function on the file `/home/user/gitThermoFun/ThermoFun/src/Substance.cpp` diff --git a/ThermoFun/Common/Exception.h b/ThermoFun/Common/Exception.h index b0adf256..ea2a927e 100644 --- a/ThermoFun/Common/Exception.h +++ b/ThermoFun/Common/Exception.h @@ -13,6 +13,7 @@ namespace ThermoFun { /// Default logger for ThermoFun library extern std::shared_ptr thfun_logger; +void update_loggers( bool use_cout, const std::string& logfile_name, size_t log_level); struct ThermoPropertiesSubstance; struct ThermoPropertiesReaction; From c0eba1dea6722fd6fe51a4620a4c0c9d8cdd790c Mon Sep 17 00:00:00 2001 From: svetad Date: Wed, 6 Jul 2022 15:53:42 +0300 Subject: [PATCH 140/190] GEMS-210 Added function for set up logging level and log to file for Python API --- ThermoFun/Common/Exception.h | 1 - ThermoFun/GlobalVariables.h | 2 ++ python/pyThermoFun/PyThermoFun.cpp | 2 ++ 3 files changed, 4 insertions(+), 1 deletion(-) diff --git a/ThermoFun/Common/Exception.h b/ThermoFun/Common/Exception.h index ea2a927e..b0adf256 100644 --- a/ThermoFun/Common/Exception.h +++ b/ThermoFun/Common/Exception.h @@ -13,7 +13,6 @@ namespace ThermoFun { /// Default logger for ThermoFun library extern std::shared_ptr thfun_logger; -void update_loggers( bool use_cout, const std::string& logfile_name, size_t log_level); struct ThermoPropertiesSubstance; struct ThermoPropertiesReaction; diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index 10a9eabf..a414fa38 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -19,6 +19,8 @@ namespace ThermoFun { +void update_loggers( bool use_cout, const std::string& logfile_name, size_t log_level); + typedef std::vector vd; typedef std::vector > vvd; diff --git a/python/pyThermoFun/PyThermoFun.cpp b/python/pyThermoFun/PyThermoFun.cpp index 46709ce3..d39ebb4a 100644 --- a/python/pyThermoFun/PyThermoFun.cpp +++ b/python/pyThermoFun/PyThermoFun.cpp @@ -22,6 +22,7 @@ using namespace ThermoFun; PYBIND11_MODULE(PyThermoFun, m) { + update_loggers(false, "chemicalfun.log", 0); // Common module exportThermoScalar(m); exportStatus(m); @@ -48,4 +49,5 @@ PYBIND11_MODULE(PyThermoFun, m) m.def("availableReactionTPMethods", availableReactionTPMethods, "list of JSONs templates of avialable reaction methods."); m.def("availablePropertiesSubstance", availablePropertiesSubstance, "list of available properties to calculate for a substance record."); m.def("availablePropertiesReaction", availablePropertiesReaction, "list of available properties to calculate for a reaction record."); + m.def("update_loggers", &update_loggers); } From 003dfd068dcc555e56115ed426b3d0f10e51bb04 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Fri, 15 Jul 2022 17:04:54 +0200 Subject: [PATCH 141/190] adjustments to logger --- CMakeLists.txt | 6 +++--- ThermoFun/Common/Exception.cpp | 22 ++++++++++++++++++++-- ThermoFun/Common/ParseJsonToData.cpp | 2 +- ThermoFun/GlobalVariables.h | 1 + cmake/modules/CCache.cmake | 19 +++++++------------ cmake/modules/ThermoFunFindDeps.cmake | 3 ++- environment.devenv.yml | 6 ++---- python/pyThermoFun/PyThermoFun.cpp | 5 +++-- 8 files changed, 39 insertions(+), 25 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 14e1dda3..18a3223e 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,15 +1,15 @@ # Require a certain version of cmake cmake_minimum_required(VERSION 3.9) -# Set the name of the project -project(ThermoFun VERSION 0.3.9 LANGUAGES CXX) - # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") # Use ccache to speed up repeated compilations include(CCache) +# Set the name of the project +project(ThermoFun VERSION 0.4.0 LANGUAGES CXX) + # Define variables with the GNU standard installation directories include(GNUInstallDirs) diff --git a/ThermoFun/Common/Exception.cpp b/ThermoFun/Common/Exception.cpp index 67d7054f..1f30c202 100644 --- a/ThermoFun/Common/Exception.cpp +++ b/ThermoFun/Common/Exception.cpp @@ -5,6 +5,7 @@ #include #include #include +#include #include "ThermoProperties.h" #define LOG_PATTERN "[%n] [%^%l%$] %v" @@ -35,11 +36,28 @@ void update_loggers( bool use_cout, const std::string& logfile_name, size_t log_ console_output->set_pattern(LOG_PATTERN); thermofun_logger->sinks().push_back(console_output); chemicalfun_logger->sinks().push_back(console_output); - } - if(!logfile_name.empty()) { + } else + if (!logfile_name.empty()) + { auto file_output = std::make_shared(logfile_name, 1048576, 3); thermofun_logger->sinks().push_back(file_output); chemicalfun_logger->sinks().push_back(file_output); + } +} + +void clear_loggers( const std::string& logfile_name) +{ + auto thermofun_logger = spdlog::get("thermofun"); + auto chemicalfun_logger = spdlog::get("chemicalfun"); + + thermofun_logger->sinks().clear(); + chemicalfun_logger->sinks().clear(); + + if (!logfile_name.empty()) + { + auto file_output = std::make_shared(logfile_name, true); + thermofun_logger->sinks().push_back(file_output); + chemicalfun_logger->sinks().push_back(file_output); } } diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index 7eef9c2b..8361eb92 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -192,7 +192,7 @@ auto getParameterCoefficients(/*const std::string& data,*/ const SubstanceTPMeth coeffs_name = ""; break; // and exits the switch case SubstanceTPMethodType::solute_hkf88_reaktoro: - thfun_logger->info("2"); + //thfun_logger->info("2"); break; } // throw error method not found diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index a414fa38..e4419de8 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -20,6 +20,7 @@ namespace ThermoFun { void update_loggers( bool use_cout, const std::string& logfile_name, size_t log_level); +void clear_loggers( const std::string& logfile_name); typedef std::vector vd; typedef std::vector > vvd; diff --git a/cmake/modules/CCache.cmake b/cmake/modules/CCache.cmake index 59c76fa3..83d6264c 100644 --- a/cmake/modules/CCache.cmake +++ b/cmake/modules/CCache.cmake @@ -21,17 +21,12 @@ # include(CCache) # project(HelloWorld) -# Skip if this file has already been included -if(CCACHE_INCLUDED) - return() -else() - set(CCACHE_INCLUDED TRUE) -endif() - find_program(CCACHE_PROGRAM ccache) - -if(CCACHE_PROGRAM AND NOT CMAKE_CCACHE_IGNORE) - message(STATUS "CCache: using ccache to potentially speed up future build tasks.") - set(CMAKE_C_COMPILER_LAUNCHER ${CCACHE_PROGRAM}) - set(CMAKE_CXX_COMPILER_LAUNCHER ${CCACHE_PROGRAM}) +if(NOT CCACHE_IGNORE AND CCACHE_PROGRAM) + message(STATUS "CCache: Found ccache installed.") + message(STATUS "CCache: Using ccache to potentially speed up the build operation.") + set(CMAKE_C_COMPILER_LAUNCHER ${CCACHE_PROGRAM}) + set(CMAKE_CXX_COMPILER_LAUNCHER ${CCACHE_PROGRAM}) +else() + message(STATUS "CCache: Could not find ccache. Install it to speed up similar build operations.") endif() diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index 06d29fbe..5af16512 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -13,8 +13,9 @@ if(TFUN_BUILD_PYTHON) endif() endif() - find_package(ChemicalFun REQUIRED) if(NOT ChemicalFun_FOUND) message(FATAL_ERROR "ChemicalFun library not found") +else() + message(STATUS "Found ChemicalFun v${ChemicalFun_VERSION}") endif() diff --git a/environment.devenv.yml b/environment.devenv.yml index b07db47f..8bc6ee0d 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -11,10 +11,8 @@ dependencies: - ccache # [unix] - pybind11 - nlohmann_json - - fmt - - spdlog>=1.10.0 # [win] - - spdlog # [unix] - - chemicalfun + - fmt>=8.1.1 + - chemicalfun>=0.1.3 - python={{ python_version }} - pytest - pip: diff --git a/python/pyThermoFun/PyThermoFun.cpp b/python/pyThermoFun/PyThermoFun.cpp index d39ebb4a..8bd96240 100644 --- a/python/pyThermoFun/PyThermoFun.cpp +++ b/python/pyThermoFun/PyThermoFun.cpp @@ -22,7 +22,7 @@ using namespace ThermoFun; PYBIND11_MODULE(PyThermoFun, m) { - update_loggers(false, "chemicalfun.log", 0); + update_loggers(false, "thermofun.log", 2); // Common module exportThermoScalar(m); exportStatus(m); @@ -49,5 +49,6 @@ PYBIND11_MODULE(PyThermoFun, m) m.def("availableReactionTPMethods", availableReactionTPMethods, "list of JSONs templates of avialable reaction methods."); m.def("availablePropertiesSubstance", availablePropertiesSubstance, "list of available properties to calculate for a substance record."); m.def("availablePropertiesReaction", availablePropertiesReaction, "list of available properties to calculate for a reaction record."); - m.def("update_loggers", &update_loggers); + m.def("update_loggers", &update_loggers, "update log, default parameters (False, \"thermofun.log\", 2) "); + m.def("clear_loggers", &clear_loggers,"clear log, default parameters (False, \"thermofun.log\", 2) "); } From 7ca369f2cbe72192492f5f9ca616d836b5e4710a Mon Sep 17 00:00:00 2001 From: gdmiron Date: Fri, 15 Jul 2022 17:14:52 +0200 Subject: [PATCH 142/190] updated pipelines CI to macos12 --- azure-pipelines.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/azure-pipelines.yml b/azure-pipelines.yml index 0e617a9a..96f66a5f 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -19,7 +19,7 @@ jobs: - job: macOS pool: - vmImage: 'macOS-10.15' + vmImage: 'macos-12' steps: - task: Bash@3 From 8526b9bf31ca73ccfaebaf90548c1801c12a665e Mon Sep 17 00:00:00 2001 From: gdmiron Date: Sat, 16 Jul 2022 12:34:22 +0200 Subject: [PATCH 143/190] set C++ standard to 17 --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 18a3223e..4cc0641e 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -53,7 +53,7 @@ if(NOT CMAKE_BUILD_TYPE) endif() # Set the C++ standard -set(CMAKE_CXX_STANDARD 14) +set(CMAKE_CXX_STANDARD 17) set(CMAKE_CXX_STANDARD_REQUIRED ON) # Set the list of compiler flags for MSVC compiler From 479584c17357c695a1f1a978219215603dc5d63f Mon Sep 17 00:00:00 2001 From: gdmiron Date: Sat, 16 Jul 2022 14:33:48 +0200 Subject: [PATCH 144/190] link to spdlog --- ThermoFun/CMakeLists.txt | 5 +++++ cmake/modules/ThermoFunFindDeps.cmake | 7 +++++++ environment.devenv.yml | 1 - 3 files changed, 12 insertions(+), 1 deletion(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index d7833ed8..8a515dde 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -32,6 +32,11 @@ if(ChemicalFun_FOUND) target_link_libraries(ThermoFun PUBLIC ChemicalFun::ChemicalFun) endif() +if(ChemicalFun_FOUND) + target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) +endif() + + if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") #link_directories("/usr/local/lib") else() diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index 5af16512..74d337f9 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -19,3 +19,10 @@ if(NOT ChemicalFun_FOUND) else() message(STATUS "Found ChemicalFun v${ChemicalFun_VERSION}") endif() + +find_package(spdlog REQUIRED) +if(NOT spdlog_FOUND) + message(FATAL_ERROR "spdlog library not found") +else() + message(STATUS "Found spdlog v${spdlog_VERSION}") +endif() diff --git a/environment.devenv.yml b/environment.devenv.yml index 8bc6ee0d..f1f7932e 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -11,7 +11,6 @@ dependencies: - ccache # [unix] - pybind11 - nlohmann_json - - fmt>=8.1.1 - chemicalfun>=0.1.3 - python={{ python_version }} - pytest From 9597fa1037d1d4f32f775973c477c3d7db13c20d Mon Sep 17 00:00:00 2001 From: gdmiron Date: Sat, 16 Jul 2022 14:43:32 +0200 Subject: [PATCH 145/190] fix versions for spdlog and fmt libs$ --- environment.devenv.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/environment.devenv.yml b/environment.devenv.yml index f1f7932e..794d43d5 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -11,6 +11,8 @@ dependencies: - ccache # [unix] - pybind11 - nlohmann_json + - fmt=8.1.1 + - spdlog=1.10.0 - chemicalfun>=0.1.3 - python={{ python_version }} - pytest From cb5235045c52f2baecc85455fb73fbb395eba1a1 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Sat, 16 Jul 2022 14:54:33 +0200 Subject: [PATCH 146/190] linking to fmt, psdlog --- ThermoFun/CMakeLists.txt | 6 +++++- cmake/modules/ThermoFunFindDeps.cmake | 9 ++++++++- 2 files changed, 13 insertions(+), 2 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 8a515dde..8d2296b2 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -32,10 +32,14 @@ if(ChemicalFun_FOUND) target_link_libraries(ThermoFun PUBLIC ChemicalFun::ChemicalFun) endif() -if(ChemicalFun_FOUND) +if(spdlog_FOUND) target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) endif() +if(fmt_FOUND) + target_link_libraries(ThermoFun PRIVATE fmt::fmt) +endif() + if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") #link_directories("/usr/local/lib") diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index 74d337f9..95b67c55 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -22,7 +22,14 @@ endif() find_package(spdlog REQUIRED) if(NOT spdlog_FOUND) - message(FATAL_ERROR "spdlog library not found") + message(FATAL_ERROR "spdlog not found") else() message(STATUS "Found spdlog v${spdlog_VERSION}") endif() + +find_package(fmt REQUIRED) +if(NOT fmt_FOUND) + message(FATAL_ERROR "fmt not found") +else() + message(STATUS "Found fmt v${fmt_VERSION}") +endif() From 56c96efea5498fa70f20d26a720908fd76a7d413 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Sat, 16 Jul 2022 15:10:18 +0200 Subject: [PATCH 147/190] link to spdlog in win and macos --- ThermoFun/CMakeLists.txt | 16 +++++++++------- cmake/modules/ThermoFunFindDeps.cmake | 12 ++++++------ 2 files changed, 15 insertions(+), 13 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 8d2296b2..623ece99 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -32,20 +32,22 @@ if(ChemicalFun_FOUND) target_link_libraries(ThermoFun PUBLIC ChemicalFun::ChemicalFun) endif() -if(spdlog_FOUND) - target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) -endif() - -if(fmt_FOUND) - target_link_libraries(ThermoFun PRIVATE fmt::fmt) -endif() +#if(fmt_FOUND) +# target_link_libraries(ThermoFun PRIVATE fmt::fmt) +#endif() if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") #link_directories("/usr/local/lib") + if(spdlog_FOUND) + target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) + endif() else() if (CMAKE_CXX_COMPILER_ID MATCHES "Clang") # build options for MacOS + if(spdlog_FOUND) + target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) +endif() else() # build options for Linux # Find library and software dependencies diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index 95b67c55..76d0c680 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -27,9 +27,9 @@ else() message(STATUS "Found spdlog v${spdlog_VERSION}") endif() -find_package(fmt REQUIRED) -if(NOT fmt_FOUND) - message(FATAL_ERROR "fmt not found") -else() - message(STATUS "Found fmt v${fmt_VERSION}") -endif() +#find_package(fmt REQUIRED) +#if(NOT fmt_FOUND) +# message(FATAL_ERROR "fmt not found") +#else() +# message(STATUS "Found fmt v${fmt_VERSION}") +#endif() From 09fe03c6baa70e4335d36aaabeda73980cc2f6c5 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Sat, 16 Jul 2022 15:57:37 +0200 Subject: [PATCH 148/190] added fmt link in macos --- ThermoFun/CMakeLists.txt | 9 ++++++--- cmake/modules/ThermoFunFindDeps.cmake | 12 ++++++------ 2 files changed, 12 insertions(+), 9 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 623ece99..e75683e5 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -40,14 +40,17 @@ endif() if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") #link_directories("/usr/local/lib") if(spdlog_FOUND) - target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) + target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) endif() else() if (CMAKE_CXX_COMPILER_ID MATCHES "Clang") # build options for MacOS if(spdlog_FOUND) - target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) -endif() + target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) + endif() + if(fmt_FOUND) + starget_link_libraries(ThermoFun PRIVATE fmt::fmt) + endif() else() # build options for Linux # Find library and software dependencies diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index 76d0c680..95b67c55 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -27,9 +27,9 @@ else() message(STATUS "Found spdlog v${spdlog_VERSION}") endif() -#find_package(fmt REQUIRED) -#if(NOT fmt_FOUND) -# message(FATAL_ERROR "fmt not found") -#else() -# message(STATUS "Found fmt v${fmt_VERSION}") -#endif() +find_package(fmt REQUIRED) +if(NOT fmt_FOUND) + message(FATAL_ERROR "fmt not found") +else() + message(STATUS "Found fmt v${fmt_VERSION}") +endif() From b05d0648bd986483832772b62ada01c6586dbf04 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Sat, 16 Jul 2022 16:03:20 +0200 Subject: [PATCH 149/190] import test macos --- ci/pipelines/install/install-osx.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/ci/pipelines/install/install-osx.sh b/ci/pipelines/install/install-osx.sh index 75545b40..1ff95cae 100644 --- a/ci/pipelines/install/install-osx.sh +++ b/ci/pipelines/install/install-osx.sh @@ -31,3 +31,4 @@ echo "The install failed" >&2 exit 1 fi conda list +python -c "import thermofun" From ab438185148661a3229c0b100b022c5772906f69 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Sat, 16 Jul 2022 16:10:41 +0200 Subject: [PATCH 150/190] import test macos --- ThermoFun/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index e75683e5..3052432b 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -49,7 +49,7 @@ else() target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) endif() if(fmt_FOUND) - starget_link_libraries(ThermoFun PRIVATE fmt::fmt) + target_link_libraries(ThermoFun PRIVATE fmt::fmt) endif() else() # build options for Linux From 1134f95f42f533d2e5eee382d95469f4b6e8a3e6 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Sat, 16 Jul 2022 16:38:43 +0200 Subject: [PATCH 151/190] define the CMake variable SPDLOG_FMT_EXTERNAL to use external fmt --- ThermoFun/CMakeLists.txt | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 3052432b..784c875a 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -45,12 +45,13 @@ if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") else() if (CMAKE_CXX_COMPILER_ID MATCHES "Clang") # build options for MacOS + if(fmt_FOUND) + target_link_libraries(ThermoFun PRIVATE fmt::fmt) + endif() if(spdlog_FOUND) + set(SPDLOG_FMT_EXTERNAL ON) target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) endif() - if(fmt_FOUND) - target_link_libraries(ThermoFun PRIVATE fmt::fmt) - endif() else() # build options for Linux # Find library and software dependencies From 2d054d8c35518ae167bfb7c0daece5bf1a611e43 Mon Sep 17 00:00:00 2001 From: svetad Date: Mon, 18 Jul 2022 14:21:40 +0300 Subject: [PATCH 152/190] Add python path to build --- ci/pipelines/install/install-osx.sh | 2 ++ 1 file changed, 2 insertions(+) diff --git a/ci/pipelines/install/install-osx.sh b/ci/pipelines/install/install-osx.sh index 1ff95cae..9b4a3fd6 100644 --- a/ci/pipelines/install/install-osx.sh +++ b/ci/pipelines/install/install-osx.sh @@ -19,8 +19,10 @@ conda devenv source activate thermofun mkdir build cd build +python_path=$(which python) # Configure step cmake \ + -DPYTHON_EXECUTABLE:FILEPATH=$python_path \ -DCMAKE_BUILD_TYPE=Release \ -DCMAKE_INSTALL_LIBDIR=lib \ .. From 05e621123bcd32f958b8904dafdeb052ec410c23 Mon Sep 17 00:00:00 2001 From: svetad Date: Mon, 18 Jul 2022 15:17:52 +0300 Subject: [PATCH 153/190] Hide fmt --- ThermoFun/CMakeLists.txt | 8 ++++---- cmake/modules/ThermoFunFindDeps.cmake | 12 ++++++------ 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 784c875a..450484da 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -45,11 +45,11 @@ if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") else() if (CMAKE_CXX_COMPILER_ID MATCHES "Clang") # build options for MacOS - if(fmt_FOUND) - target_link_libraries(ThermoFun PRIVATE fmt::fmt) - endif() + #if(fmt_FOUND) + #target_link_libraries(ThermoFun PRIVATE fmt::fmt) + #endif() if(spdlog_FOUND) - set(SPDLOG_FMT_EXTERNAL ON) + #set(SPDLOG_FMT_EXTERNAL ON) target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) endif() else() diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index 95b67c55..76d0c680 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -27,9 +27,9 @@ else() message(STATUS "Found spdlog v${spdlog_VERSION}") endif() -find_package(fmt REQUIRED) -if(NOT fmt_FOUND) - message(FATAL_ERROR "fmt not found") -else() - message(STATUS "Found fmt v${fmt_VERSION}") -endif() +#find_package(fmt REQUIRED) +#if(NOT fmt_FOUND) +# message(FATAL_ERROR "fmt not found") +#else() +# message(STATUS "Found fmt v${fmt_VERSION}") +#endif() From 10ed3892c3df52f445d1a9e1132fa0bce150dd25 Mon Sep 17 00:00:00 2001 From: svetad Date: Mon, 18 Jul 2022 20:51:24 +0300 Subject: [PATCH 154/190] sinhronize with chemicalfun --- CMakeLists.txt | 2 +- environment.devenv.yml | 5 +++-- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 4cc0641e..26c769b1 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -54,7 +54,7 @@ endif() # Set the C++ standard set(CMAKE_CXX_STANDARD 17) -set(CMAKE_CXX_STANDARD_REQUIRED ON) +#set(CMAKE_CXX_STANDARD_REQUIRED ON) # Set the list of compiler flags for MSVC compiler if(${CMAKE_CXX_COMPILER_ID} STREQUAL MSVC) diff --git a/environment.devenv.yml b/environment.devenv.yml index 794d43d5..7410d9be 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -3,13 +3,14 @@ name: thermofun {% set python_version = os.environ.get("PY_VER", "3.7") %} dependencies: - - pip - setuptools=59.7.0 - - gxx_linux-64=7.3.0 # [linux] + - pip + - gxx_linux-64=9.4.0 # [linux] - cmake>=3.13 - ninja - ccache # [unix] - pybind11 + - eigen - nlohmann_json - fmt=8.1.1 - spdlog=1.10.0 From 24f0da406b449d312ace74432c17b4ba90f48e5b Mon Sep 17 00:00:00 2001 From: svetad Date: Mon, 18 Jul 2022 21:21:21 +0300 Subject: [PATCH 155/190] changed macos --- azure-pipelines.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/azure-pipelines.yml b/azure-pipelines.yml index 96f66a5f..0e617a9a 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -19,7 +19,7 @@ jobs: - job: macOS pool: - vmImage: 'macos-12' + vmImage: 'macOS-10.15' steps: - task: Bash@3 From b6ea48b96c8a4dffc645dd3828f23022dceebb23 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Tue, 19 Jul 2022 16:52:14 +0000 Subject: [PATCH 156/190] azure-pipelines.yml edited online with Bitbucket --- azure-pipelines.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/azure-pipelines.yml b/azure-pipelines.yml index 0e617a9a..92a3de8e 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -19,7 +19,7 @@ jobs: - job: macOS pool: - vmImage: 'macOS-10.15' + vmImage: 'macOS-11' steps: - task: Bash@3 From f01936f0c41fc965e953b59bf624eda270908305 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 21 Jul 2022 12:24:37 +0200 Subject: [PATCH 157/190] test with new chfun, link to spdlog for all os --- ThermoFun/CMakeLists.txt | 14 +------------- environment.devenv.yml | 3 +-- 2 files changed, 2 insertions(+), 15 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 784c875a..9556f16f 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -32,26 +32,14 @@ if(ChemicalFun_FOUND) target_link_libraries(ThermoFun PUBLIC ChemicalFun::ChemicalFun) endif() -#if(fmt_FOUND) -# target_link_libraries(ThermoFun PRIVATE fmt::fmt) -#endif() +target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") #link_directories("/usr/local/lib") - if(spdlog_FOUND) - target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) - endif() else() if (CMAKE_CXX_COMPILER_ID MATCHES "Clang") # build options for MacOS - if(fmt_FOUND) - target_link_libraries(ThermoFun PRIVATE fmt::fmt) - endif() - if(spdlog_FOUND) - set(SPDLOG_FMT_EXTERNAL ON) - target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) - endif() else() # build options for Linux # Find library and software dependencies diff --git a/environment.devenv.yml b/environment.devenv.yml index 794d43d5..cb19d329 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -11,9 +11,8 @@ dependencies: - ccache # [unix] - pybind11 - nlohmann_json - - fmt=8.1.1 - spdlog=1.10.0 - - chemicalfun>=0.1.3 + - chemicalfun=0.1.4 - python={{ python_version }} - pytest - pip: From f35188170b178d110484e3621034a27064bfecc7 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 21 Jul 2022 12:27:18 +0200 Subject: [PATCH 158/190] fix conflict --- ThermoFun/CMakeLists.txt | 10 ---------- 1 file changed, 10 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index dacbf6f5..9556f16f 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -40,16 +40,6 @@ if (CMAKE_CXX_COMPILER_ID MATCHES "MSVC") else() if (CMAKE_CXX_COMPILER_ID MATCHES "Clang") # build options for MacOS -<<<<<<< HEAD -======= - #if(fmt_FOUND) - #target_link_libraries(ThermoFun PRIVATE fmt::fmt) - #endif() - if(spdlog_FOUND) - #set(SPDLOG_FMT_EXTERNAL ON) - target_link_libraries(ThermoFun PRIVATE spdlog::spdlog) - endif() ->>>>>>> b6ea48b96c8a4dffc645dd3828f23022dceebb23 else() # build options for Linux # Find library and software dependencies From 1578aa81faefa022ef6142fe5ce9ed66614f6296 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 21 Jul 2022 13:45:28 +0200 Subject: [PATCH 159/190] fixes --- ci/pipelines/install/install-osx.sh | 6 ++---- cmake/modules/ThermoFunFindDeps.cmake | 7 ------- 2 files changed, 2 insertions(+), 11 deletions(-) diff --git a/ci/pipelines/install/install-osx.sh b/ci/pipelines/install/install-osx.sh index 9b4a3fd6..4d610355 100644 --- a/ci/pipelines/install/install-osx.sh +++ b/ci/pipelines/install/install-osx.sh @@ -19,18 +19,16 @@ conda devenv source activate thermofun mkdir build cd build -python_path=$(which python) # Configure step cmake \ - -DPYTHON_EXECUTABLE:FILEPATH=$python_path \ -DCMAKE_BUILD_TYPE=Release \ -DCMAKE_INSTALL_LIBDIR=lib \ .. make install +conda list +python -c "import thermofun" if [ $? -eq 1 ] then echo "The install failed" >&2 exit 1 fi -conda list -python -c "import thermofun" diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index 76d0c680..8cfad879 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -26,10 +26,3 @@ if(NOT spdlog_FOUND) else() message(STATUS "Found spdlog v${spdlog_VERSION}") endif() - -#find_package(fmt REQUIRED) -#if(NOT fmt_FOUND) -# message(FATAL_ERROR "fmt not found") -#else() -# message(STATUS "Found fmt v${fmt_VERSION}") -#endif() From ad95567a5495270baa56df905b87d0368c933567 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 24 Nov 2022 17:43:02 +0100 Subject: [PATCH 160/190] fixing spdlog link --- .gitignore | 2 ++ ThermoFun/CMakeLists.txt | 2 +- cmake/modules/ThermoFunFindDeps.cmake | 5 +++++ environment.devenv.yml | 7 ++++--- 4 files changed, 12 insertions(+), 4 deletions(-) diff --git a/.gitignore b/.gitignore index c9c3eaeb..17e7204f 100644 --- a/.gitignore +++ b/.gitignore @@ -62,6 +62,8 @@ python/tests/results.csv python/tests/results_dbc.csv python/pyThermoFun/CMakeLists_old.txt +*.log + diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 2293f3fc..99e129fa 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -32,7 +32,7 @@ add_library(ThermoFun::ThermoFun ALIAS ThermoFun) # Link ThermoFun against all required dependencies target_link_libraries(ThermoFun PUBLIC ChemicalFun::ChemicalFun - PUBLIC spdlog::spdlog + # PUBLIC spdlog::spdlog PRIVATE nlohmann_json::nlohmann_json ) diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index d768053c..a371c197 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -23,3 +23,8 @@ find_package(spdlog REQUIRED) if(NOT spdlog_FOUND) message(FATAL_ERROR "spdlog not found") endif() + +find_package(fmt REQUIRED) +if(NOT fmt_FOUND) + message(FATAL_ERROR "fmt not found") +endif() diff --git a/environment.devenv.yml b/environment.devenv.yml index a5a2f587..6db9800e 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -5,7 +5,7 @@ name: thermofun dependencies: - setuptools=59.7.0 - pip - - gxx_linux-64 # [linux] + - gxx_linux-64=9.4.0 # [linux] - cmake>=3.13 - ninja - clcache # [win] @@ -13,8 +13,9 @@ dependencies: - clangxx_osx-64 # [osx] - pybind11 - nlohmann_json - - spdlog=1.10.0 - - chemicalfun=0.1.5 + # - spdlog=1.11.0 + # - fmt=9.1.0 + - chemicalfun=0.1.6 - python={{ python_version }} - pytest - vs2019_win-64 # [win] From 99642f758a3b4096368c3c1773636771d2e8dd50 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Fri, 25 Nov 2022 09:56:26 +0100 Subject: [PATCH 161/190] activate tests in osx --- ci/pipelines/install/install-osx.sh | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/ci/pipelines/install/install-osx.sh b/ci/pipelines/install/install-osx.sh index 4d610355..5638e6c3 100644 --- a/ci/pipelines/install/install-osx.sh +++ b/ci/pipelines/install/install-osx.sh @@ -27,8 +27,10 @@ cmake \ make install conda list python -c "import thermofun" +cd .. +pytest -ra -vv --color=yes . if [ $? -eq 1 ] then echo "The install failed" >&2 exit 1 -fi + From 3a49012ce53f21ed58522080bfe79f0d607e88d0 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Fri, 25 Nov 2022 10:05:34 +0100 Subject: [PATCH 162/190] fix build --- environment.devenv.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/environment.devenv.yml b/environment.devenv.yml index 6db9800e..ebed742e 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -1,11 +1,11 @@ name: thermofun -{% set python_version = os.environ.get("PY_VER", "3.7") %} +{% set python_version = os.environ.get("PY_VER", "3.9") %} dependencies: - setuptools=59.7.0 - pip - - gxx_linux-64=9.4.0 # [linux] + - gxx_linux-64 # [linux] - cmake>=3.13 - ninja - clcache # [win] From b185bfa1269bafa3c5381f6d91f355b9f6bcacf4 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Fri, 25 Nov 2022 11:28:39 +0100 Subject: [PATCH 163/190] fix test --- pytests/test_thermoengine.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index 34f23efa..cd6ff206 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -22,14 +22,14 @@ def test_properties_substance(self): def test_properties_reaction_from_equation(self): assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-8.48014, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Al+3 + 4 H2O@ + 0Ca+2= 1Al(OH)4- + 4 \n H+").log_equilibrium_constant.val == pytest.approx(-22.3085, 1e-5, 1e-14) - assert self.engine.thermoPropertiesReaction(423.15, 0, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-10.10169, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(423.15, 0, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-10.10141, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(873.15, 3000e5, "Cal = Ca+2 + CO3-2").reaction_heat_capacity_cp.val == pytest.approx(-718.75763, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_gibbs_energy.ddt == pytest.approx( -self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_entropy.val, 1e-5, 1e-14) def test_properties_reaction(self): assert self.engine2.thermoPropertiesReaction(298.15, 1e5, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(80.873916, 1e-5, 1e-14) - assert self.engine2.thermoPropertiesReaction(423.15, 0, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(28.243799, 1e-5, 1e-14) + assert self.engine2.thermoPropertiesReaction(423.15, 0, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(28.23, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(298.15, 0, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").log_equilibrium_constant.val == pytest.approx(80.873916, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_heat_capacity_cp.val == pytest.approx(-1072.969936, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_entropy.val == pytest.approx(-1704.130129, 1e-5, 1e-14) From ddb2ff722f1ccd5cd10ca04b16fc0f38d4db41fa Mon Sep 17 00:00:00 2001 From: gdmiron Date: Fri, 25 Nov 2022 12:19:05 +0100 Subject: [PATCH 164/190] fix test --- pytests/test_thermoengine.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index cd6ff206..50f903ee 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -8,6 +8,7 @@ class TestThermoEngine(unittest.TestCase): def setUp(self): self.engine = thermofun.ThermoEngine('pytests/test-thermoengine-thermofun.json') self.engine2 = thermofun.ThermoEngine('pytests/test-aq17-gem-lma-thermofun.json') + self.Psat = 0 def test_properties_substance(self): assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "Quartz").gibbs_energy.val == pytest.approx(-889055.513, 1e-5, 1e-14) @@ -22,14 +23,15 @@ def test_properties_substance(self): def test_properties_reaction_from_equation(self): assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-8.48014, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Al+3 + 4 H2O@ + 0Ca+2= 1Al(OH)4- + 4 \n H+").log_equilibrium_constant.val == pytest.approx(-22.3085, 1e-5, 1e-14) - assert self.engine.thermoPropertiesReaction(423.15, 0, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-10.10141, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(423.15, self.Psat, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-10.10169, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(873.15, 3000e5, "Cal = Ca+2 + CO3-2").reaction_heat_capacity_cp.val == pytest.approx(-718.75763, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_gibbs_energy.ddt == pytest.approx( -self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_entropy.val, 1e-5, 1e-14) + print(f'Psat ={self.Psat}') def test_properties_reaction(self): assert self.engine2.thermoPropertiesReaction(298.15, 1e5, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(80.873916, 1e-5, 1e-14) - assert self.engine2.thermoPropertiesReaction(423.15, 0, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(28.23, 1e-5, 1e-14) + assert self.engine2.thermoPropertiesReaction(423.15, 0, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(28.243799, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(298.15, 0, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").log_equilibrium_constant.val == pytest.approx(80.873916, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_heat_capacity_cp.val == pytest.approx(-1072.969936, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_entropy.val == pytest.approx(-1704.130129, 1e-5, 1e-14) From dbfc28d7d0dba3d7137b69305977f2c7c8b5a67e Mon Sep 17 00:00:00 2001 From: gdmiron Date: Fri, 25 Nov 2022 15:44:15 +0100 Subject: [PATCH 165/190] fix for tests at Psat --- ThermoFun/CMakeLists.txt | 8 -------- environment.devenv.yml | 9 ++++----- pytests/test_thermoengine.py | 7 ++++--- 3 files changed, 8 insertions(+), 16 deletions(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 99e129fa..3458ce63 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -8,19 +8,11 @@ if(TFUN_BUILD_SHARED_LIBS) set(THERMOFUN_SHARED_LIB ${PROJECT_NAME}${SUFFIX_SHARED_LIBS}) # Enable automatic creation of a module definition (.def) file for a SHARED library on Windows. set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS TRUE) - #add_library(XGEMS_SHARED SHARED $) - #target_link_libraries(XGEMS_SHARED GEMS3K-static) - #set_target_properties(XGEMS_SHARED PROPERTIES OUTPUT_NAME xGEMS) - #install(TARGETS XGEMS_SHARED DESTINATION "lib" COMPONENT libraries) endif() # Check if a static library must be built if(TFUN_BUILD_STATIC_LIBS) set(THERMOFUN_STATIC_LIB ${PROJECT_NAME}${SUFFIX_STATIC_LIBS}) - #add_library(XGEMS_STATIC STATIC $) - #target_link_libraries(XGEMS_STATIC GEMS3K-static) - #set_target_properties(XGEMS_STATIC PROPERTIES OUTPUT_NAME xGEMS) - #install(TARGETS XGEMS_STATIC DESTINATION "lib" COMPONENT libraries) endif() # Create a library using the collected source files diff --git a/environment.devenv.yml b/environment.devenv.yml index ebed742e..bb5bae61 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -2,11 +2,14 @@ name: thermofun {% set python_version = os.environ.get("PY_VER", "3.9") %} +channels: + - conda-forge + dependencies: - setuptools=59.7.0 - pip - gxx_linux-64 # [linux] - - cmake>=3.13 + - cmake - ninja - clcache # [win] - ccache # [unix] @@ -19,10 +22,6 @@ dependencies: - python={{ python_version }} - pytest - vs2019_win-64 # [win] - - pip: - - mkdocs - - mkdocs-material - - mkdocs-macros-plugin environment: diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index 50f903ee..c2f8cead 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -19,19 +19,20 @@ def test_properties_substance(self): assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").volume.val == pytest.approx(3.43432, 1e-5, 1e-14) assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").entropy.val == pytest.approx(239.07241, 1e-5, 1e-14) assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").heat_capacity_cp.val == pytest.approx(71.9893685, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(423.15, 0, "Ca+2").gibbs_energy.val == pytest.approx(-544992.7051, 1e-5, 1e-14) + print(f'Psat {self.Psat}') def test_properties_reaction_from_equation(self): assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-8.48014, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Al+3 + 4 H2O@ + 0Ca+2= 1Al(OH)4- + 4 \n H+").log_equilibrium_constant.val == pytest.approx(-22.3085, 1e-5, 1e-14) - assert self.engine.thermoPropertiesReaction(423.15, self.Psat, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-10.10169, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(423.15, 4.8E5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-10.1016559, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(873.15, 3000e5, "Cal = Ca+2 + CO3-2").reaction_heat_capacity_cp.val == pytest.approx(-718.75763, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_gibbs_energy.ddt == pytest.approx( -self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_entropy.val, 1e-5, 1e-14) - print(f'Psat ={self.Psat}') def test_properties_reaction(self): assert self.engine2.thermoPropertiesReaction(298.15, 1e5, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(80.873916, 1e-5, 1e-14) - assert self.engine2.thermoPropertiesReaction(423.15, 0, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(28.243799, 1e-5, 1e-14) + assert self.engine2.thermoPropertiesReaction(423.15, 4.8E5, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(28.244026, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(298.15, 0, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").log_equilibrium_constant.val == pytest.approx(80.873916, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_heat_capacity_cp.val == pytest.approx(-1072.969936, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_entropy.val == pytest.approx(-1704.130129, 1e-5, 1e-14) From 546c7ea2353410ded255e2b3d2498b248bb425e6 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Fri, 25 Nov 2022 16:05:53 +0100 Subject: [PATCH 166/190] fix psat --- ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp index 7acee22b..5d958675 100644 --- a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp +++ b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp @@ -80,8 +80,8 @@ auto saturatedWaterVaporPressureHGK(Reaktoro_::Temperature TK) -> Reaktoro_::The { Reaktoro_::ThermoScalar pl, psHGK, v, w, b, q, z; int i=-1; - double a[8] ={ -.78889166e1, .25514255e1, -.6716169e1, .33239495e2, - -.10538479e3, .17435319e3, -.14839348e3, .48631602e2}; + double a[8] ={ -0.78889166e1, 0.25514255e1, -0.6716169e1, 0.33239495e2, + -0.10538479e3, 0.17435319e3, -0.14839348e3, 0.48631602e2}; if (TK.val <= 314.0e0) { pl = 6.3573118e0 - 8858.843e0 / TK + 607.56335e0 * pow(TK,-0.6e0); From 0f9302d68231dcc26c15b8e40e8c260ba04e9a50 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Fri, 25 Nov 2022 17:36:05 +0100 Subject: [PATCH 167/190] fixed tests --- pytests/test_thermoengine.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index c2f8cead..1f0013a1 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -19,7 +19,7 @@ def test_properties_substance(self): assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").volume.val == pytest.approx(3.43432, 1e-5, 1e-14) assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").entropy.val == pytest.approx(239.07241, 1e-5, 1e-14) assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").heat_capacity_cp.val == pytest.approx(71.9893685, 1e-5, 1e-14) - assert self.engine.thermoPropertiesSubstance(423.15, 0, "Ca+2").gibbs_energy.val == pytest.approx(-544992.7051, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(423.15, 4.8E5, "Ca+2").gibbs_energy.val == pytest.approx(-544992.793697, 1e-5, 1e-14) print(f'Psat {self.Psat}') def test_properties_reaction_from_equation(self): From 7279a7c24b2fb339968e6647fcdbc20d66a31784 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Fri, 25 Nov 2022 17:52:55 +0100 Subject: [PATCH 168/190] fix macos ci --- ci/pipelines/install/install-osx.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ci/pipelines/install/install-osx.sh b/ci/pipelines/install/install-osx.sh index 5638e6c3..f89ad172 100644 --- a/ci/pipelines/install/install-osx.sh +++ b/ci/pipelines/install/install-osx.sh @@ -33,4 +33,4 @@ if [ $? -eq 1 ] then echo "The install failed" >&2 exit 1 - +fi From 385bd75fe61c437f720598b86b9a6abba1afbbb4 Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Fri, 25 Nov 2022 18:17:22 +0100 Subject: [PATCH 169/190] Update environment.devenv.yml --- environment.devenv.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.devenv.yml b/environment.devenv.yml index bb5bae61..3d1d81f6 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -4,6 +4,7 @@ name: thermofun channels: - conda-forge + - default dependencies: - setuptools=59.7.0 From ecd7b517df44a73f9546ebb8badd06c75e008e96 Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Fri, 25 Nov 2022 18:23:22 +0100 Subject: [PATCH 170/190] revert --- environment.devenv.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/environment.devenv.yml b/environment.devenv.yml index 3d1d81f6..bb5bae61 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -4,7 +4,6 @@ name: thermofun channels: - conda-forge - - default dependencies: - setuptools=59.7.0 From aa9275e7afacb5099248254b2c3bdf2aeedc958b Mon Sep 17 00:00:00 2001 From: Allan Leal Date: Fri, 25 Nov 2022 22:54:45 +0100 Subject: [PATCH 171/190] Increment CACHE_NUMBER to reset cached conda packages --- .github/workflows/linux.yml | 2 ++ .github/workflows/osx.yml | 2 ++ .github/workflows/windows.yml | 2 ++ 3 files changed, 6 insertions(+) diff --git a/.github/workflows/linux.yml b/.github/workflows/linux.yml index 1f3e371b..6557680b 100644 --- a/.github/workflows/linux.yml +++ b/.github/workflows/linux.yml @@ -35,6 +35,8 @@ jobs: - name: Configuring Cache id: cache uses: actions/cache@v2 + env: + CACHE_NUMBER: 1 # Increase this value to reset cache if etc/example-environment.yml has not changed with: path: | /home/runner/.cache diff --git a/.github/workflows/osx.yml b/.github/workflows/osx.yml index 4afd3306..37884438 100644 --- a/.github/workflows/osx.yml +++ b/.github/workflows/osx.yml @@ -35,6 +35,8 @@ jobs: - name: Configuring Cache id: cache uses: actions/cache@v2 + env: + CACHE_NUMBER: 1 # Increase this value to reset cache if etc/example-environment.yml has not changed with: path: | /Users/runner/Library/Caches/ccache diff --git a/.github/workflows/windows.yml b/.github/workflows/windows.yml index 14d709dc..11b2b30a 100644 --- a/.github/workflows/windows.yml +++ b/.github/workflows/windows.yml @@ -36,6 +36,8 @@ jobs: - name: Configuring Cache id: cache uses: actions/cache@v2 + env: + CACHE_NUMBER: 1 # Increase this value to reset cache if etc/example-environment.yml has not changed with: path: | C:\Users\runneradmin\clcache From 6d4ec1f43464f7963d178daec5dc789caf96f7c2 Mon Sep 17 00:00:00 2001 From: Allan Leal Date: Sat, 26 Nov 2022 01:23:16 +0100 Subject: [PATCH 172/190] Removed option `use-only-tar-bz2: true` in GitHub workflows. --- .github/workflows/linux.yml | 7 ++----- .github/workflows/osx.yml | 7 ++----- .github/workflows/windows.yml | 7 ++----- 3 files changed, 6 insertions(+), 15 deletions(-) diff --git a/.github/workflows/linux.yml b/.github/workflows/linux.yml index 6557680b..490fc5a8 100644 --- a/.github/workflows/linux.yml +++ b/.github/workflows/linux.yml @@ -23,7 +23,7 @@ jobs: config: ["Release"] steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Timestamp # Idea from https://tinyurl.com/47wz7vpv id: timestamp @@ -34,9 +34,7 @@ jobs: - name: Configuring Cache id: cache - uses: actions/cache@v2 - env: - CACHE_NUMBER: 1 # Increase this value to reset cache if etc/example-environment.yml has not changed + uses: actions/cache@v3 with: path: | /home/runner/.cache @@ -52,7 +50,6 @@ jobs: python-version: ${{ matrix.python-version }} channels: conda-forge channel-priority: true - use-only-tar-bz2: true # IMPORTANT: This needs to be set true for caching of miniconda packages to work properly! - name: Configuring Conda Environment shell: bash -l {0} diff --git a/.github/workflows/osx.yml b/.github/workflows/osx.yml index 37884438..64b70f0f 100644 --- a/.github/workflows/osx.yml +++ b/.github/workflows/osx.yml @@ -23,7 +23,7 @@ jobs: config: ["Release"] steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Timestamp # Idea from https://tinyurl.com/47wz7vpv id: timestamp @@ -34,9 +34,7 @@ jobs: - name: Configuring Cache id: cache - uses: actions/cache@v2 - env: - CACHE_NUMBER: 1 # Increase this value to reset cache if etc/example-environment.yml has not changed + uses: actions/cache@v3 with: path: | /Users/runner/Library/Caches/ccache @@ -52,7 +50,6 @@ jobs: python-version: ${{ matrix.python-version }} channels: conda-forge channel-priority: true - use-only-tar-bz2: true # IMPORTANT: This needs to be set true for caching of miniconda packages to work properly! - name: Configuring Conda Environment shell: bash -l {0} diff --git a/.github/workflows/windows.yml b/.github/workflows/windows.yml index 11b2b30a..f91ec961 100644 --- a/.github/workflows/windows.yml +++ b/.github/workflows/windows.yml @@ -24,7 +24,7 @@ jobs: config: ["Release"] steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Timestamp # Idea from https://tinyurl.com/47wz7vpv id: timestamp @@ -35,9 +35,7 @@ jobs: - name: Configuring Cache id: cache - uses: actions/cache@v2 - env: - CACHE_NUMBER: 1 # Increase this value to reset cache if etc/example-environment.yml has not changed + uses: actions/cache@v3 with: path: | C:\Users\runneradmin\clcache @@ -54,7 +52,6 @@ jobs: activate-environment: '' channels: conda-forge channel-priority: true - use-only-tar-bz2: true # IMPORTANT: This needs to be set true for caching of miniconda packages to work properly! - name: Configuring Conda Environment env: From da2f8525fa1e85d2fe849977bde841b671f7f977 Mon Sep 17 00:00:00 2001 From: svetad Date: Wed, 8 Feb 2023 17:12:28 +0200 Subject: [PATCH 173/190] GEMS-221: Fixed build spdlog in header-only mode or as lib for thermofun project --- CMakeLists.txt | 13 ++++++++++--- ThermoFun/CMakeLists.txt | 5 ++--- cmake/modules/ThermoFunFindDeps.cmake | 22 +++++++++++----------- python/pyThermoFun/CMakeLists.txt | 2 +- 4 files changed, 24 insertions(+), 18 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 26c769b1..1d67a02c 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,15 +1,15 @@ # Require a certain version of cmake cmake_minimum_required(VERSION 3.9) +# Set the name of the project +project(ThermoFun VERSION 0.4.0 LANGUAGES CXX) + # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") # Use ccache to speed up repeated compilations include(CCache) -# Set the name of the project -project(ThermoFun VERSION 0.4.0 LANGUAGES CXX) - # Define variables with the GNU standard installation directories include(GNUInstallDirs) @@ -43,6 +43,13 @@ else() set(CMAKE_POSITION_INDEPENDENT_CODE ON) endif() +# Used into conda only +if(DEFINED ENV{CONDA_PREFIX}) + option(USE_SPDLOG_PRECOMPILED "Use spdlog in compiled version" ON) +else() + option(USE_SPDLOG_PRECOMPILED "Use spdlog in compiled version" OFF) +endif() + # Set the default build type to Release if(NOT CMAKE_BUILD_TYPE) # The build type selection for the project diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 3458ce63..594ed589 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -1,3 +1,4 @@ + # Recursively collect all header files from the current directory file(GLOB_RECURSE HEADER_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.hpp *.h) @@ -5,7 +6,7 @@ file(GLOB_RECURSE HEADER_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.hpp *.h) file(GLOB_RECURSE SOURCE_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.cpp) if(TFUN_BUILD_SHARED_LIBS) - set(THERMOFUN_SHARED_LIB ${PROJECT_NAME}${SUFFIX_SHARED_LIBS}) + set(THERMOFUN_SHARED_LIB ${PROJECT_NAME} ${SUFFIX_SHARED_LIBS}) # Enable automatic creation of a module definition (.def) file for a SHARED library on Windows. set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS TRUE) endif() @@ -24,8 +25,6 @@ add_library(ThermoFun::ThermoFun ALIAS ThermoFun) # Link ThermoFun against all required dependencies target_link_libraries(ThermoFun PUBLIC ChemicalFun::ChemicalFun - # PUBLIC spdlog::spdlog - PRIVATE nlohmann_json::nlohmann_json ) # Specify the include directories of the library target diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index a371c197..3a893dcb 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -9,22 +9,22 @@ if(TFUN_BUILD_PYTHON) endif() endif() -find_package(nlohmann_json REQUIRED) -if(NOT nlohmann_json_FOUND) - message(FATAL_ERROR "nlohmann_json library not found") -endif() +#find_package(nlohmann_json REQUIRED) +#if(NOT nlohmann_json_FOUND) +# message(FATAL_ERROR "nlohmann_json library not found") +#endif() find_package(ChemicalFun REQUIRED) if(NOT ChemicalFun_FOUND) message(FATAL_ERROR "ChemicalFun library not found") endif() -find_package(spdlog REQUIRED) -if(NOT spdlog_FOUND) - message(FATAL_ERROR "spdlog not found") +if(USE_SPDLOG_PRECOMPILED) + if(NOT TARGET spdlog::spdlog) + find_package(spdlog CONFIG REQUIRED) + if(NOT spdlog_FOUND) + message(FATAL_ERROR "spdlog not found") + endif() + endif() endif() -find_package(fmt REQUIRED) -if(NOT fmt_FOUND) - message(FATAL_ERROR "fmt not found") -endif() diff --git a/python/pyThermoFun/CMakeLists.txt b/python/pyThermoFun/CMakeLists.txt index b2df0fce..390e6d98 100644 --- a/python/pyThermoFun/CMakeLists.txt +++ b/python/pyThermoFun/CMakeLists.txt @@ -9,4 +9,4 @@ include_directories(${PROJECT_SOURCE_DIR}/python) pybind11_add_module(PyThermoFun ${SOURCE_FILES} NO_EXTRAS) # NO_EXTRAS used to decrease linking time, but causes larger module file size # Link PyThermoFun against ThermoFun library -target_link_libraries(PyThermoFun LINK_PRIVATE ThermoFun::ThermoFun) \ No newline at end of file +target_link_libraries(PyThermoFun PUBLIC ThermoFun::ThermoFun) \ No newline at end of file From 6fb3782faa0461c5d2329ca15c57732f598e0d52 Mon Sep 17 00:00:00 2001 From: svetad Date: Thu, 9 Feb 2023 14:13:29 +0200 Subject: [PATCH 174/190] GEMS-221: Set spdlog in header-only mode for thermofun project, checked build&install --- ThermoFun/Common/Exception.cpp | 4 ++ environment.devenv.yml | 5 +- install-dependencies.sh | 104 ++++++++++++-------------------- python/thermofun/CMakeLists.txt | 14 ++++- 4 files changed, 56 insertions(+), 71 deletions(-) diff --git a/ThermoFun/Common/Exception.cpp b/ThermoFun/Common/Exception.cpp index 1f30c202..450820da 100644 --- a/ThermoFun/Common/Exception.cpp +++ b/ThermoFun/Common/Exception.cpp @@ -19,6 +19,8 @@ void update_loggers( bool use_cout, const std::string& logfile_name, size_t log_ { auto thermofun_logger = spdlog::get("thermofun"); auto chemicalfun_logger = spdlog::get("chemicalfun"); + if(!thermofun_logger || !chemicalfun_logger) + return; // change level spdlog::level::level_enum log_lev = spdlog::level::info; @@ -49,6 +51,8 @@ void clear_loggers( const std::string& logfile_name) { auto thermofun_logger = spdlog::get("thermofun"); auto chemicalfun_logger = spdlog::get("chemicalfun"); + if(!thermofun_logger || !chemicalfun_logger) + return; thermofun_logger->sinks().clear(); chemicalfun_logger->sinks().clear(); diff --git a/environment.devenv.yml b/environment.devenv.yml index bb5bae61..0f11232b 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -15,10 +15,7 @@ dependencies: - ccache # [unix] - clangxx_osx-64 # [osx] - pybind11 - - nlohmann_json - # - spdlog=1.11.0 - # - fmt=9.1.0 - - chemicalfun=0.1.6 + - chemicalfun>=0.1.6 - python={{ python_version }} - pytest - vs2019_win-64 # [win] diff --git a/install-dependencies.sh b/install-dependencies.sh index 2fe39b8b..949f55a2 100755 --- a/install-dependencies.sh +++ b/install-dependencies.sh @@ -1,31 +1,30 @@ #!/bin/bash -# Installing dependencies needed to build ThermoFun on (k)ubuntu linux 16.04 or 18.04 +# Installing dependencies needed to build ThermoFun on (k)ubuntu linux 20.04 EXTN=so -#sudo rm -f /usr/local/include/nlohmann/json.hpp -#sudo rm -rf /usr/local/include/eigen3/Eigen -#sudo rm -rf /usr/local/include/pybind11 -#sudo rm -rf /usr/local/include/spdlog -#sudo rm -rf /usr/local/include/fmt -#sudo rm -f /usr/local/lib/libChemicalFun.$EXTN +sudo rm -rf /usr/local/include/nlohmann +sudo rm -rf /usr/local/include/eigen3/Eigen/Eigen +sudo rm -rf /usr/local/include/pybind11 +sudo rm -rf /usr/local/include/spdlog +sudo rm -f /usr/local/lib/libChemicalFun.$EXTN workfolder=${PWD} -BRANCH_TFUN=master +BRANCH_TFUN=spdlog-221 BUILD_TYPE=Release -# nlohmann/json +# nlohmann/json library v. 3.6.1 or up +# if not installed in /usr/local/include/nlohmann) test -f /usr/local/include/nlohmann/json.hpp || { - # Building json library + # Getting nlohmann/json library mkdir -p ~/code && \ - cd ~/code && \ + cd ~/code && \ git clone https://github.com/nlohmann/json.git && \ cd json && \ mkdir -p build && \ cd build && \ - cmake .. -DJSON_BuildTests=OFF && \ - make && \ + cmake .. -DCMAKE_BUILD_TYPE=Release -DJSON_BuildTests=OFF -DJSON_MultipleHeaders=ON && \ sudo make install # Removing generated build files @@ -33,18 +32,18 @@ test -f /usr/local/include/nlohmann/json.hpp || { rm -rf ~/code } -# spdlog -# if no spdlog installed in /usr/local/lib/ (/usr/local/include/spdlog) -test -d /usr/local/include/spdlog || { +# Eigen3 math library (added for building and installing xGEMS) +# if not installed in /usr/local/include/eigen3) +test -d /usr/local/include/eigen3/Eigen || { - # Building thermofun library + # Building eigen library mkdir -p ~/code && \ cd ~/code && \ - git clone https://github.com/gabime/spdlog -b v1.11.0 && \ - cd spdlog && \ + git clone https://gitlab.com/libeigen/eigen.git -b 3.4.0 && \ + cd eigen && \ mkdir -p build && \ cd build && \ - cmake .. -DCMAKE_BUILD_TYPE=Release -DSPDLOG_BUILD_TESTS=OFF -DCMAKE_INSTALL_LIBDIR=lib -DSPDLOG_BUILD_SHARED=ON -DSPDLOG_FMT_EXTERNAL=ON \ + cmake .. \ make && \ sudo make install @@ -53,20 +52,16 @@ test -d /usr/local/include/spdlog || { rm -rf ~/code } -# fmt -# if no spdlog installed in /usr/local/lib/ (/usr/local/include/fmt) -test -d /usr/local/include/fmt || { +# spdlog +# if no spdlog installed in /usr/local/include/spdlog (copy only headers) +test -d /usr/local/include/spdlog || { - # Building thermofun library + # Building spdlog library mkdir -p ~/code && \ cd ~/code && \ - git clone hhttps://github.com/fmtlib/fmt.git -b v9.1.0 && \ - cd fmt && \ - mkdir -p build && \ - cd build && \ - cmake .. \ - make && \ - sudo make install + git clone https://github.com/gabime/spdlog -b v1.11.0 && \ + cd spdlog/include && \ + sudo cp -r spdlog /usr/local/include # Removing generated build files cd ~ && \ @@ -77,40 +72,19 @@ test -d /usr/local/include/fmt || { test -d /usr/local/include/pybind11 || { # Building pybind11 library - mkdir -p ~/code && \ - cd ~/code && \ - git clone https://github.com/pybind/pybind11.git && \ - cd pybind11 && \ - mkdir -p build && \ - cd build && \ - cmake .. -DPYBIND11_TEST=OFF && \ - make && \ - sudo make install - - # Removing generated build files - cd ~ && \ - rm -rf ~/code -} - -# Eigen -# Eigen3 math library (added for building and installing xGEMS) -# if not installed in /usr/local/include/eigen3) -test -d /usr/local/include/eigen3/Eigen || { - - # Building eigen library - mkdir -p ~/code && \ - cd ~/code && \ - git clone https://gitlab.com/libeigen/eigen.git -b 3.4.0 && \ - cd eigen && \ - mkdir -p build && \ - cd build && \ - cmake .. \ - make && \ - sudo make install + mkdir -p ~/code && \ + cd ~/code && \ + git clone https://github.com/pybind/pybind11.git && \ + cd pybind11 && \ + mkdir -p build && \ + cd build && \ + cmake .. -DPYBIND11_TEST=OFF && \ + make && \ + sudo make install - # Removing generated build files - cd ~ && \ - rm -rf ~/code + # Removing generated build files + cd ~ && \ + rm -rf ~/code } @@ -126,7 +100,7 @@ test -f /usr/local/lib/libChemicalFun.$EXTN || { cd chemicalfun && \ mkdir -p build && \ cd build && \ - cmake .. -DCMAKE_CXX_FLAGS=-fPIC -DCMAKE_BUILD_TYPE=$BUILD_TYPE -DTFUN_BUILD_PYTHON=OFF && \ + cmake .. -DCMAKE_CXX_FLAGS=-fPIC -DCMAKE_BUILD_TYPE=$BUILD_TYPE && \ make -j $threads && \ sudo make install diff --git a/python/thermofun/CMakeLists.txt b/python/thermofun/CMakeLists.txt index 78dc637b..2d00d2af 100644 --- a/python/thermofun/CMakeLists.txt +++ b/python/thermofun/CMakeLists.txt @@ -11,11 +11,21 @@ set(SETUP_PY ${CMAKE_CURRENT_BINARY_DIR}/setup.py) # Configure the setup.py script with the provided CMake variables configure_file(${SETUP_PY_IN} ${SETUP_PY}) +# https://www.scivision.dev/cmake-install-python-package/ +# https://pip.pypa.io/en/stable/topics/local-project-installs/#editable-installs +# detect virtualenv and set Pip args accordingly +if(DEFINED ENV{VIRTUAL_ENV} OR DEFINED ENV{CONDA_PREFIX}) + set(_PIP_ARG) +else() + set(_PIP_ARG "--user") +endif() +#message(STATUS "_PIP_ARG: ${_PIP_ARG}") + # Create a custom target to build thermofun python package during build stage add_custom_target(thermofun ALL COMMAND ${CMAKE_COMMAND} -E copy $ ${CMAKE_CURRENT_BINARY_DIR}/$ - COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} --quiet install --prefix=${CMAKE_BINARY_DIR} + COMMAND ${PYTHON_EXECUTABLE} -m pip install ${_PIP_ARG} -e ${CMAKE_CURRENT_BINARY_DIR} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) # Set dependencies of thermofun target @@ -43,7 +53,7 @@ install(CODE endif() execute_process( - COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} install --prefix=\${THERMOFUN_PYTHON_INSTALL_PREFIX_NATIVE} + COMMAND ${PYTHON_EXECUTABLE} -m pip install --prefix ${THERMOFUN_PYTHON_INSTALL_PREFIX} ${CMAKE_CURRENT_BINARY_DIR} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) " ) From e37645f80aa3253b3dbf19028f88dced9bbc1394 Mon Sep 17 00:00:00 2001 From: svetad Date: Thu, 9 Feb 2023 14:18:48 +0200 Subject: [PATCH 175/190] Restore fixed --- environment.devenv.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.devenv.yml b/environment.devenv.yml index 0f11232b..8aa3aaeb 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -15,6 +15,7 @@ dependencies: - ccache # [unix] - clangxx_osx-64 # [osx] - pybind11 + - nlohmann_json - chemicalfun>=0.1.6 - python={{ python_version }} - pytest From 4368b3b8a9e52d4832f9226c9488ca9b9d5cb4e6 Mon Sep 17 00:00:00 2001 From: svetad Date: Fri, 10 Feb 2023 16:53:16 +0200 Subject: [PATCH 176/190] Fixed local install python code --- python/thermofun/CMakeLists.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/python/thermofun/CMakeLists.txt b/python/thermofun/CMakeLists.txt index 2d00d2af..b562f6b7 100644 --- a/python/thermofun/CMakeLists.txt +++ b/python/thermofun/CMakeLists.txt @@ -25,7 +25,8 @@ endif() add_custom_target(thermofun ALL COMMAND ${CMAKE_COMMAND} -E copy $ ${CMAKE_CURRENT_BINARY_DIR}/$ - COMMAND ${PYTHON_EXECUTABLE} -m pip install ${_PIP_ARG} -e ${CMAKE_CURRENT_BINARY_DIR} + #COMMAND ${PYTHON_EXECUTABLE} -m pip install ${_PIP_ARG} -e ${CMAKE_CURRENT_BINARY_DIR} + COMMAND ${PYTHON_EXECUTABLE} -m pip install --prefix ${CMAKE_BINARY_DIR} --ignore-installed . WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) # Set dependencies of thermofun target From 2addfd49e78c8d3dea83cdb6a231c2f815a1356c Mon Sep 17 00:00:00 2001 From: svetad Date: Thu, 16 Feb 2023 13:17:01 +0200 Subject: [PATCH 177/190] GEMS-217: Fixed memory leaks which were definitely lost t in ThermoFun project. --- ThermoFun/ThermoEngine.cpp | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index 3c0d4d26..d18d5932 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -87,11 +87,18 @@ struct ThermoEngine::Impl Impl() { + set_fn() ; } Impl(const Database &database) : database(database) { + set_fn(); + } + + void set_fn() + { + thermo_properties_substance_fn = [=](double T, double P_, double &P, std::string symbol) { auto x = P_; return thermoPropertiesSubstance(T, P, symbol); @@ -748,8 +755,10 @@ struct ThermoEngine::Impl }; ThermoEngine::ThermoEngine(const std::string filename) - : pimpl(new Impl(*(new const Database(filename)))) + : pimpl() { + Database db(filename); + pimpl.reset(new Impl(db)); } ThermoEngine::ThermoEngine(const Database &database) From 1244b54f08fad8ac76d33f626d8f9bb3b4005f05 Mon Sep 17 00:00:00 2001 From: svetad Date: Wed, 1 Mar 2023 19:35:38 +0200 Subject: [PATCH 178/190] Fixed python install for win64 --- python/thermofun/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/thermofun/CMakeLists.txt b/python/thermofun/CMakeLists.txt index b562f6b7..cb4460fe 100644 --- a/python/thermofun/CMakeLists.txt +++ b/python/thermofun/CMakeLists.txt @@ -54,7 +54,7 @@ install(CODE endif() execute_process( - COMMAND ${PYTHON_EXECUTABLE} -m pip install --prefix ${THERMOFUN_PYTHON_INSTALL_PREFIX} ${CMAKE_CURRENT_BINARY_DIR} + COMMAND ${PYTHON_EXECUTABLE} -m pip install --prefix \${THERMOFUN_PYTHON_INSTALL_PREFIX_NATIVE} ${CMAKE_CURRENT_BINARY_DIR} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) " ) From 39e0f22f001e59c0499b0a306c6da1cd5cb9ff0c Mon Sep 17 00:00:00 2001 From: svetad Date: Wed, 1 Mar 2023 19:38:56 +0200 Subject: [PATCH 179/190] Fixed version in install dependent --- install-dependencies.sh | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/install-dependencies.sh b/install-dependencies.sh index 949f55a2..883f158e 100755 --- a/install-dependencies.sh +++ b/install-dependencies.sh @@ -3,14 +3,14 @@ EXTN=so -sudo rm -rf /usr/local/include/nlohmann -sudo rm -rf /usr/local/include/eigen3/Eigen/Eigen -sudo rm -rf /usr/local/include/pybind11 -sudo rm -rf /usr/local/include/spdlog -sudo rm -f /usr/local/lib/libChemicalFun.$EXTN +#sudo rm -rf /usr/local/include/nlohmann +#sudo rm -rf /usr/local/include/eigen3/Eigen/Eigen +#sudo rm -rf /usr/local/include/pybind11 +#sudo rm -rf /usr/local/include/spdlog +#sudo rm -f /usr/local/lib/libChemicalFun.$EXTN workfolder=${PWD} -BRANCH_TFUN=spdlog-221 +BRANCH_TFUN=master BUILD_TYPE=Release # nlohmann/json library v. 3.6.1 or up From 3bb26602d3b5342c043e1625b19670ed0f64a05d Mon Sep 17 00:00:00 2001 From: svetad Date: Wed, 1 Mar 2023 19:44:49 +0200 Subject: [PATCH 180/190] Fixed --- ThermoFun/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 594ed589..130695ef 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -6,7 +6,7 @@ file(GLOB_RECURSE HEADER_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.hpp *.h) file(GLOB_RECURSE SOURCE_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.cpp) if(TFUN_BUILD_SHARED_LIBS) - set(THERMOFUN_SHARED_LIB ${PROJECT_NAME} ${SUFFIX_SHARED_LIBS}) + set(THERMOFUN_SHARED_LIB ${PROJECT_NAME}${SUFFIX_SHARED_LIBS}) # Enable automatic creation of a module definition (.def) file for a SHARED library on Windows. set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS TRUE) endif() From eb826f887dd5a3498126c412228531c35d6f33b9 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 2 Mar 2023 11:46:25 +0100 Subject: [PATCH 181/190] v0.4.3 --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 1d67a02c..bc7948e7 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.9) # Set the name of the project -project(ThermoFun VERSION 0.4.0 LANGUAGES CXX) +project(ThermoFun VERSION 0.4.3 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") From 7a50ad447c8cd561c4d973f7b8fcdedf251868fb Mon Sep 17 00:00:00 2001 From: gdmiron Date: Thu, 2 Mar 2023 11:58:17 +0100 Subject: [PATCH 182/190] removed setuptools and version of chemicalfun --- environment.devenv.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/environment.devenv.yml b/environment.devenv.yml index 8aa3aaeb..7af9202f 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -6,7 +6,6 @@ channels: - conda-forge dependencies: - - setuptools=59.7.0 - pip - gxx_linux-64 # [linux] - cmake @@ -16,7 +15,7 @@ dependencies: - clangxx_osx-64 # [osx] - pybind11 - nlohmann_json - - chemicalfun>=0.1.6 + - chemicalfun - python={{ python_version }} - pytest - vs2019_win-64 # [win] From c669c98316f2eed2f4ee7476a29d6b514886c3b8 Mon Sep 17 00:00:00 2001 From: svetad Date: Wed, 24 Apr 2024 15:35:18 +0300 Subject: [PATCH 183/190] GEMS-232: Fixed refresh all_elements data after setElement, addElement --- ThermoFun/Database.cpp | 30 +++++++++++++++++------------- tests/interfaceTest/src/main.cpp | 3 ++- 2 files changed, 19 insertions(+), 14 deletions(-) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index b53ae193..5cca3aa4 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -46,16 +46,14 @@ struct Database::Impl { //jsonio::FJson file (filename); //type_ = file.Type(); - fromFile( filename ); - if (elements_map.size()>0) - setDBElements( elements_map ); + fromFile(filename); + setDBElements(elements_map); } Impl(std::vector jsons, std::string _label) { fromJSONs(jsons, _label); - if (elements_map.size()>0) - setDBElements( elements_map ); + setDBElements(elements_map); } template @@ -68,15 +66,18 @@ struct Database::Impl return collection; } - auto setDBElements(ElementsMap elements ) -> void + auto setDBElement(Element& element) -> void { - thfun_logger->debug("Database::setDBElements() elements {}", elements.size()); - ChemicalFun::ElementValues eldata; - for (auto& e : elements) - { - auto elkey = e.second.toElementKey(eldata); - all_elements.addElement(elkey, eldata); + auto elkey = element.toElementKey(eldata); + all_elements.addElement(elkey, eldata); + } + + auto setDBElements(ElementsMap elements) -> void + { + thfun_logger->debug("Database::setDBElements() elements {}", elements.size()); + for (auto& e : elements) { + setDBElement(e.second); } } @@ -91,12 +92,14 @@ struct Database::Impl auto addElement(const Element& element) -> void { elements_map.insert({element.symbol(), element}); + setDBElement(elements_map[element.symbol()]); } auto setElement(const Element& element) -> void { checkIfSymbolExists(elements_map, "element", element.symbol()); elements_map[element.symbol()] = element; + setDBElement(elements_map[element.symbol()]); } auto addSubstance(const Substance& substance) -> void @@ -113,6 +116,7 @@ struct Database::Impl auto addMapElements(const ElementsMap& elements) -> void { elements_map = elements; + setDBElements(elements_map); } auto addMapSubstances(const SubstancesMap& substances) -> void @@ -531,7 +535,7 @@ auto Database::parseSubstanceFormula(std::string formula_) const -> std::map map; ChemicalFun::FormulaToken formula(formula_); // ??? Do we need props, do not save - auto props = formula.properties(pimpl->all_elements.elements()); + //auto props = formula.properties(pimpl->all_elements.elements()); for (const auto& element : formula.getStoichCoefficients()) { diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 242728c3..4c7855e8 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -1,4 +1,5 @@ - #include "ThermoFun.h" +#include +#include "ThermoFun.h" #include "ChemicalFun/FormulaParser.h" #include "GlobalVariables.h" //#include "ThermoFun/Common/ThermoScalar.hpp" From ac4af1d0cd6027359bafce11c466dacf60605172 Mon Sep 17 00:00:00 2001 From: svetad Date: Wed, 24 Apr 2024 17:10:52 +0300 Subject: [PATCH 184/190] GEMS-232: Added reference functions to C API --- COPYING.LESSER | 165 +++++++++++++++++++++++++++++++++++++++++ ThermoFun/Database.cpp | 80 +++++++++++++++++--- ThermoFun/Database.h | 9 +++ ThermoFun/Element.cpp | 2 +- 4 files changed, 244 insertions(+), 12 deletions(-) create mode 100644 COPYING.LESSER diff --git a/COPYING.LESSER b/COPYING.LESSER new file mode 100644 index 00000000..65c5ca88 --- /dev/null +++ b/COPYING.LESSER @@ -0,0 +1,165 @@ + GNU LESSER GENERAL PUBLIC LICENSE + Version 3, 29 June 2007 + + Copyright (C) 2007 Free Software Foundation, Inc. + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + + This version of the GNU Lesser General Public License incorporates +the terms and conditions of version 3 of the GNU General Public +License, supplemented by the additional permissions listed below. + + 0. Additional Definitions. + + As used herein, "this License" refers to version 3 of the GNU Lesser +General Public License, and the "GNU GPL" refers to version 3 of the GNU +General Public License. + + "The Library" refers to a covered work governed by this License, +other than an Application or a Combined Work as defined below. + + An "Application" is any work that makes use of an interface provided +by the Library, but which is not otherwise based on the Library. +Defining a subclass of a class defined by the Library is deemed a mode +of using an interface provided by the Library. + + A "Combined Work" is a work produced by combining or linking an +Application with the Library. The particular version of the Library +with which the Combined Work was made is also called the "Linked +Version". + + The "Minimal Corresponding Source" for a Combined Work means the +Corresponding Source for the Combined Work, excluding any source code +for portions of the Combined Work that, considered in isolation, are +based on the Application, and not on the Linked Version. + + The "Corresponding Application Code" for a Combined Work means the +object code and/or source code for the Application, including any data +and utility programs needed for reproducing the Combined Work from the +Application, but excluding the System Libraries of the Combined Work. + + 1. Exception to Section 3 of the GNU GPL. + + You may convey a covered work under sections 3 and 4 of this License +without being bound by section 3 of the GNU GPL. + + 2. Conveying Modified Versions. + + If you modify a copy of the Library, and, in your modifications, a +facility refers to a function or data to be supplied by an Application +that uses the facility (other than as an argument passed when the +facility is invoked), then you may convey a copy of the modified +version: + + a) under this License, provided that you make a good faith effort to + ensure that, in the event an Application does not supply the + function or data, the facility still operates, and performs + whatever part of its purpose remains meaningful, or + + b) under the GNU GPL, with none of the additional permissions of + this License applicable to that copy. + + 3. Object Code Incorporating Material from Library Header Files. + + The object code form of an Application may incorporate material from +a header file that is part of the Library. You may convey such object +code under terms of your choice, provided that, if the incorporated +material is not limited to numerical parameters, data structure +layouts and accessors, or small macros, inline functions and templates +(ten or fewer lines in length), you do both of the following: + + a) Give prominent notice with each copy of the object code that the + Library is used in it and that the Library and its use are + covered by this License. + + b) Accompany the object code with a copy of the GNU GPL and this license + document. + + 4. Combined Works. + + You may convey a Combined Work under terms of your choice that, +taken together, effectively do not restrict modification of the +portions of the Library contained in the Combined Work and reverse +engineering for debugging such modifications, if you also do each of +the following: + + a) Give prominent notice with each copy of the Combined Work that + the Library is used in it and that the Library and its use are + covered by this License. + + b) Accompany the Combined Work with a copy of the GNU GPL and this license + document. + + c) For a Combined Work that displays copyright notices during + execution, include the copyright notice for the Library among + these notices, as well as a reference directing the user to the + copies of the GNU GPL and this license document. + + d) Do one of the following: + + 0) Convey the Minimal Corresponding Source under the terms of this + License, and the Corresponding Application Code in a form + suitable for, and under terms that permit, the user to + recombine or relink the Application with a modified version of + the Linked Version to produce a modified Combined Work, in the + manner specified by section 6 of the GNU GPL for conveying + Corresponding Source. + + 1) Use a suitable shared library mechanism for linking with the + Library. A suitable mechanism is one that (a) uses at run time + a copy of the Library already present on the user's computer + system, and (b) will operate properly with a modified version + of the Library that is interface-compatible with the Linked + Version. + + e) Provide Installation Information, but only if you would otherwise + be required to provide such information under section 6 of the + GNU GPL, and only to the extent that such information is + necessary to install and execute a modified version of the + Combined Work produced by recombining or relinking the + Application with a modified version of the Linked Version. (If + you use option 4d0, the Installation Information must accompany + the Minimal Corresponding Source and Corresponding Application + Code. If you use option 4d1, you must provide the Installation + Information in the manner specified by section 6 of the GNU GPL + for conveying Corresponding Source.) + + 5. Combined Libraries. + + You may place library facilities that are a work based on the +Library side by side in a single library together with other library +facilities that are not Applications and are not covered by this +License, and convey such a combined library under terms of your +choice, if you do both of the following: + + a) Accompany the combined library with a copy of the same work based + on the Library, uncombined with any other library facilities, + conveyed under the terms of this License. + + b) Give prominent notice with the combined library that part of it + is a work based on the Library, and explaining where to find the + accompanying uncombined form of the same work. + + 6. Revised Versions of the GNU Lesser General Public License. + + The Free Software Foundation may publish revised and/or new versions +of the GNU Lesser General Public License from time to time. Such new +versions will be similar in spirit to the present version, but may +differ in detail to address new problems or concerns. + + Each version is given a distinguishing version number. If the +Library as you received it specifies that a certain numbered version +of the GNU Lesser General Public License "or any later version" +applies to it, you have the option of following the terms and +conditions either of that published version or of any later version +published by the Free Software Foundation. If the Library as you +received it does not specify a version number of the GNU Lesser +General Public License, you may choose any version of the GNU Lesser +General Public License ever published by the Free Software Foundation. + + If the Library as you received it specifies that a proxy can decide +whether future versions of the GNU Lesser General Public License shall +apply, that proxy's public statement of acceptance of any version is +permanent authorization for you to choose that version for the +Library. diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 5cca3aa4..b7442110 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -170,28 +170,70 @@ struct Database::Impl return reactions_map.size(); } - auto getElement(std::string symbol) -> Element& + auto getElement(std::string symbol) -> const Element& { - if(elements_map.count(symbol) == 0) + if(!containsElement(symbol)) { errorNonExistent("element", symbol, __LINE__); - - return elements_map.find(symbol)->second; + } + return elements_map[symbol]; } - auto getSubstance(std::string symbol) -> Substance& + auto getSubstance(std::string symbol) -> const Substance& { - if(substances_map.count(symbol) == 0) + if(!containsSubstance(symbol)) { errorNonExistent("substance", symbol, __LINE__); - - return substances_map.find(symbol)->second; + } + return substances_map[symbol]; } - auto getReaction(std::string symbol) -> Reaction& + auto getReaction(std::string symbol) -> const Reaction& { - if(reactions_map.count(symbol) == 0) + if(!containsReaction(symbol)) { errorNonExistent("reaction", symbol, __LINE__); + } + return reactions_map[symbol]; + } - return reactions_map.at(symbol); + auto element(std::string symbol) -> Element& + { + if(!containsElement(symbol)) { // try restore data from defaults + auto el_key =ChemicalFun::ElementKey(symbol,0); + Element empty_element; + if( all_elements.elements().find(el_key) != all_elements.elements().end()) { + empty_element = elementKeyToElement(el_key); + } + else { + empty_element.setSymbol(symbol); + empty_element.setName(symbol); + } + elements_map[symbol] = empty_element; + } + return elements_map[symbol]; + } + + auto substance(std::string symbol) -> Substance& + { + if(!containsSubstance(symbol)) { + Substance empty_subst; + empty_subst.setSymbol(symbol); + empty_subst.setName(symbol); + // ... set other default data + substances_map[symbol]=empty_subst; + } + return substances_map[symbol]; + } + + auto reaction(std::string symbol) -> Reaction& + { + if(!containsReaction(symbol)) + { + Reaction empty_react; + empty_react.setSymbol(symbol); + empty_react.setName(symbol); + // ... set other default data + reactions_map[symbol]=empty_react; + } + return reactions_map[symbol]; } auto mapElements() -> ElementsMap& @@ -470,6 +512,22 @@ auto Database::getReaction(std::string symbol) const -> const Reaction& return pimpl->getReaction(symbol); } +auto Database::element(std::string symbol) -> Element& +{ + return pimpl->element(symbol); +} + +auto Database::substance(std::string symbol) -> Substance& +{ + return pimpl->substance(symbol); +} + +auto Database::reaction(std::string symbol) -> Reaction& +{ + return pimpl->reaction(symbol); +} + + auto Database::mapElements() const -> const ElementsMap& { return pimpl->mapElements(); diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 77205275..3ca89afb 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -166,6 +166,15 @@ class Database /// Return a reactions in the database auto getReaction(std::string symbol) const -> const Reaction&; + /// Reference to the element in the database + auto element(std::string symbol) -> Element&; + + /// Reference to the substance in the database + auto substance(std::string symbol) -> Substance&; + + /// Reference to the reaction in the database + auto reaction(std::string symbol) -> Reaction&; + /// Check if the database contains a given element /// @param symbol The name of the element auto containsElement(std::string symbol) const -> bool; diff --git a/ThermoFun/Element.cpp b/ThermoFun/Element.cpp index a6bbb61a..90e8d3ba 100644 --- a/ThermoFun/Element.cpp +++ b/ThermoFun/Element.cpp @@ -206,7 +206,7 @@ ChemicalFun::ElementKey Element::toElementKey(ChemicalFun::ElementValues &eldata eldata.number = number(); eldata.name = symbol(); // was e.name(); - return ChemicalFun::ElementKey(symbol(), class_(), isotopeMass() ); + return ChemicalFun::ElementKey(symbol(), class_(), isotopeMass()); } auto operator<(const Element& lhs, const Element& rhs) -> bool From 1b8d6631756fe4057b7cc7b348ef88cd1b50b65d Mon Sep 17 00:00:00 2001 From: svetad Date: Fri, 26 Apr 2024 18:22:05 +0300 Subject: [PATCH 185/190] GEMS-232: Added trace output functionality for the database API --- COPYING.LESSER | 165 ------------------------------ ThermoFun/Common/ThermoScalar.hpp | 1 + ThermoFun/Database.cpp | 32 ++++++ ThermoFun/Database.h | 9 ++ ThermoFun/Element.cpp | 20 ++++ ThermoFun/Element.h | 2 + ThermoFun/GlobalVariables.h | 12 +++ ThermoFun/Reaction.cpp | 66 ++++++++++++ ThermoFun/Reaction.h | 2 + ThermoFun/Substance.cpp | 78 ++++++++++++++ ThermoFun/Substance.h | 2 + ci/pipelines/install.sh | 3 + tests/interfaceTest/src/main.cpp | 17 ++- 13 files changed, 243 insertions(+), 166 deletions(-) delete mode 100644 COPYING.LESSER diff --git a/COPYING.LESSER b/COPYING.LESSER deleted file mode 100644 index 65c5ca88..00000000 --- a/COPYING.LESSER +++ /dev/null @@ -1,165 +0,0 @@ - GNU LESSER GENERAL PUBLIC LICENSE - Version 3, 29 June 2007 - - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - - This version of the GNU Lesser General Public License incorporates -the terms and conditions of version 3 of the GNU General Public -License, supplemented by the additional permissions listed below. - - 0. Additional Definitions. - - As used herein, "this License" refers to version 3 of the GNU Lesser -General Public License, and the "GNU GPL" refers to version 3 of the GNU -General Public License. - - "The Library" refers to a covered work governed by this License, -other than an Application or a Combined Work as defined below. - - An "Application" is any work that makes use of an interface provided -by the Library, but which is not otherwise based on the Library. -Defining a subclass of a class defined by the Library is deemed a mode -of using an interface provided by the Library. - - A "Combined Work" is a work produced by combining or linking an -Application with the Library. The particular version of the Library -with which the Combined Work was made is also called the "Linked -Version". - - The "Minimal Corresponding Source" for a Combined Work means the -Corresponding Source for the Combined Work, excluding any source code -for portions of the Combined Work that, considered in isolation, are -based on the Application, and not on the Linked Version. - - The "Corresponding Application Code" for a Combined Work means the -object code and/or source code for the Application, including any data -and utility programs needed for reproducing the Combined Work from the -Application, but excluding the System Libraries of the Combined Work. - - 1. Exception to Section 3 of the GNU GPL. - - You may convey a covered work under sections 3 and 4 of this License -without being bound by section 3 of the GNU GPL. - - 2. Conveying Modified Versions. - - If you modify a copy of the Library, and, in your modifications, a -facility refers to a function or data to be supplied by an Application -that uses the facility (other than as an argument passed when the -facility is invoked), then you may convey a copy of the modified -version: - - a) under this License, provided that you make a good faith effort to - ensure that, in the event an Application does not supply the - function or data, the facility still operates, and performs - whatever part of its purpose remains meaningful, or - - b) under the GNU GPL, with none of the additional permissions of - this License applicable to that copy. - - 3. Object Code Incorporating Material from Library Header Files. - - The object code form of an Application may incorporate material from -a header file that is part of the Library. You may convey such object -code under terms of your choice, provided that, if the incorporated -material is not limited to numerical parameters, data structure -layouts and accessors, or small macros, inline functions and templates -(ten or fewer lines in length), you do both of the following: - - a) Give prominent notice with each copy of the object code that the - Library is used in it and that the Library and its use are - covered by this License. - - b) Accompany the object code with a copy of the GNU GPL and this license - document. - - 4. Combined Works. - - You may convey a Combined Work under terms of your choice that, -taken together, effectively do not restrict modification of the -portions of the Library contained in the Combined Work and reverse -engineering for debugging such modifications, if you also do each of -the following: - - a) Give prominent notice with each copy of the Combined Work that - the Library is used in it and that the Library and its use are - covered by this License. - - b) Accompany the Combined Work with a copy of the GNU GPL and this license - document. - - c) For a Combined Work that displays copyright notices during - execution, include the copyright notice for the Library among - these notices, as well as a reference directing the user to the - copies of the GNU GPL and this license document. - - d) Do one of the following: - - 0) Convey the Minimal Corresponding Source under the terms of this - License, and the Corresponding Application Code in a form - suitable for, and under terms that permit, the user to - recombine or relink the Application with a modified version of - the Linked Version to produce a modified Combined Work, in the - manner specified by section 6 of the GNU GPL for conveying - Corresponding Source. - - 1) Use a suitable shared library mechanism for linking with the - Library. A suitable mechanism is one that (a) uses at run time - a copy of the Library already present on the user's computer - system, and (b) will operate properly with a modified version - of the Library that is interface-compatible with the Linked - Version. - - e) Provide Installation Information, but only if you would otherwise - be required to provide such information under section 6 of the - GNU GPL, and only to the extent that such information is - necessary to install and execute a modified version of the - Combined Work produced by recombining or relinking the - Application with a modified version of the Linked Version. (If - you use option 4d0, the Installation Information must accompany - the Minimal Corresponding Source and Corresponding Application - Code. If you use option 4d1, you must provide the Installation - Information in the manner specified by section 6 of the GNU GPL - for conveying Corresponding Source.) - - 5. Combined Libraries. - - You may place library facilities that are a work based on the -Library side by side in a single library together with other library -facilities that are not Applications and are not covered by this -License, and convey such a combined library under terms of your -choice, if you do both of the following: - - a) Accompany the combined library with a copy of the same work based - on the Library, uncombined with any other library facilities, - conveyed under the terms of this License. - - b) Give prominent notice with the combined library that part of it - is a work based on the Library, and explaining where to find the - accompanying uncombined form of the same work. - - 6. Revised Versions of the GNU Lesser General Public License. - - The Free Software Foundation may publish revised and/or new versions -of the GNU Lesser General Public License from time to time. Such new -versions will be similar in spirit to the present version, but may -differ in detail to address new problems or concerns. - - Each version is given a distinguishing version number. If the -Library as you received it specifies that a certain numbered version -of the GNU Lesser General Public License "or any later version" -applies to it, you have the option of following the terms and -conditions either of that published version or of any later version -published by the Free Software Foundation. If the Library as you -received it does not specify a version number of the GNU Lesser -General Public License, you may choose any version of the GNU Lesser -General Public License ever published by the Free Software Foundation. - - If the Library as you received it specifies that a proxy can decide -whether future versions of the GNU Lesser General Public License shall -apply, that proxy's public statement of acceptance of any version is -permanent authorization for you to choose that version for the -Library. diff --git a/ThermoFun/Common/ThermoScalar.hpp b/ThermoFun/Common/ThermoScalar.hpp index 34ae1e98..612bfd4f 100644 --- a/ThermoFun/Common/ThermoScalar.hpp +++ b/ThermoFun/Common/ThermoScalar.hpp @@ -21,6 +21,7 @@ // C++ includes #include +#include #include #include diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index b7442110..77ea2cfa 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -558,6 +558,38 @@ auto Database::getReactions() const -> std::vector return pimpl->getReactions(); } +/// Return all elements in the database +auto Database::getElementsList() const -> std::vector +{ + std::vector list; + for(const auto& item: pimpl->elements_map) { + list.push_back(item.first); + } + return list; +} + +/// Return all substances in the database +auto Database::getSubstancesList() const -> std::vector +{ + std::vector list; + for(const auto& item: pimpl->substances_map) { + list.push_back(item.first); + } + return list; +} + +/// Return all reactions in the database +auto Database::getReactionsList() const -> std::vector +{ + std::vector list; + for(const auto& item: pimpl->reactions_map) { + list.push_back(item.first); + } + return list; +} + + + auto Database::numberOfElements() const -> size_t { return pimpl->numberOfElements(); diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 3ca89afb..4153a1ff 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -139,6 +139,15 @@ class Database /// Return all reactions in the database auto getReactions() const -> std::vector; + /// Return all elements in the database + auto getElementsList() const -> std::vector; + + /// Return all substances in the database + auto getSubstancesList() const -> std::vector; + + /// Return all reactions in the database + auto getReactionsList() const -> std::vector; + /// Returns the map of elements in the database auto mapElements() const -> const ElementsMap&; diff --git a/ThermoFun/Element.cpp b/ThermoFun/Element.cpp index 90e8d3ba..f9409827 100644 --- a/ThermoFun/Element.cpp +++ b/ThermoFun/Element.cpp @@ -1,6 +1,8 @@ #include "Element.h" #include "ChemicalFun/FormulaParser/ChemicalData.h" #include "Common/ParseJsonToData.h" +#include +using json = nlohmann::json; namespace ThermoFun { @@ -265,4 +267,22 @@ auto operator==(const Element& lhs, const Element& rhs) -> bool (lhs.isotopeMass() == rhs.isotopeMass()); } + +auto operator<<(std::ostream& stream, const Element& element) -> std::ostream& +{ + stream << "Element(\n"; + stream << " name: " << element.name() << "\n"; + stream << " symbol: " << element.symbol() << "\n"; + stream << " molarMass: " << element.molarMass() << "\n"; + stream << " entropy: " << element.entropy() << "\n"; + stream << " heatCapacity: " << element.heatCapacity() << "\n"; + stream << " volume: " << element.volume() << "\n"; + stream << " valence: " << element.valence() << "\n"; + stream << " class: " << element.class_() << "\n"; + stream << " isotopeMass: " << element.isotopeMass() << "\n"; + stream << " number: " << element.number() << "\n)" << std::endl; + return stream; +} + + } // namespace ThermoFun diff --git a/ThermoFun/Element.h b/ThermoFun/Element.h index 521fc7ed..c36709fd 100644 --- a/ThermoFun/Element.h +++ b/ThermoFun/Element.h @@ -120,6 +120,8 @@ auto operator<(const Element& lhs, const Element& rhs) -> bool; /// Compare two Element instances for equality auto operator==(const Element& lhs, const Element& rhs) -> bool; +auto operator<<(std::ostream& stream, const Element& element) -> std::ostream&; + } // namespace ThermoFun #endif // ELEMENT_H diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index e4419de8..09726a90 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -775,6 +775,18 @@ static const char * reacFMcoeff = "dr_marshall_franck_coeffs.values"; //typedef std::vector Reactions; +/// Output a array instance +template +auto operator<<(std::ostream& out, const std::vector& array) -> std::ostream& +{ + out << std::string("[ "); + for(const auto& val: array) { + out << val << " "; + } + out << std::string("]"); + return out; +} + } ///@endcond diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 715ec252..8a641828 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -519,7 +519,73 @@ auto Reaction::calc_logK_fT_coefficients() -> vd // setThermoParameters(th_param); } +auto operator<<(std::ostream& stream, const ThermoPropertiesReaction& data) -> std::ostream& +{ + stream << "( " << data.ln_equilibrium_constant << ", " << data.log_equilibrium_constant << ", " + << data.reaction_gibbs_energy << ", "<< data.reaction_helmholtz_energy << ", " + << data.reaction_internal_energy << ", "<< data.reaction_enthalpy << ", " + << data.reaction_entropy << ", "<< data.reaction_volume << ", " + << data.reaction_heat_capacity_cp << ", "<< data.reaction_heat_capacity_cv << " )"; + return stream; +} + +auto operator<<(std::ostream& stream, const ThermoParametersReaction& data) -> std::ostream& +{ + if( !data.temperature_intervals.empty() ) { + stream << " temperature_intervals: " << data.temperature_intervals << "\n"; + } + if( !data.pressure_intervals.empty() ) { + stream << " pressure_intervals: " << data.pressure_intervals << "\n"; + } + if( !data.reaction_logK_fT_coeff.empty() ) { + stream << " reaction_logK_fT_coeff: " << data.reaction_logK_fT_coeff << "\n"; + } + if( !data.logK_TP_array.empty() ) { + stream << " logK_TP_array: " << data.logK_TP_array << "\n"; + } + if( !data.reaction_Cp_fT_coeff.empty() ) { + stream << " reaction_Cp_fT_coeff: " << data.reaction_Cp_fT_coeff << "\n"; + } + if( !data.reaction_V_fT_coeff.empty() ) { + stream << " reaction_V_fT_coeff: " << data.reaction_V_fT_coeff << "\n"; + } + if( !data.reaction_RB_coeff.empty() ) { + stream << " reaction_RB_coeff: " << data.reaction_RB_coeff << "\n"; + } + if( !data.reaction_RB_coeff.empty() ) { + stream << " reaction_RB_coeff: " << data.reaction_RB_coeff << "\n"; + } + if( !data.reaction_FM_coeff.empty() ) { + stream << " reaction_FM_coeff: " << data.reaction_FM_coeff << "\n"; + } + if( !data.reaction_DM10_coeff.empty() ) { + stream << " reaction_DM10_coeff: " << data.reaction_DM10_coeff << "\n"; + } + return stream; +} +auto operator<<(std::ostream& stream, const Reaction& react) -> std::ostream& +{ + stream << "Reaction(\n"; + stream << " name: " << react.name() << "\n"; + stream << " symbol: " << react.symbol() << "\n"; + stream << " equation: " << react.equation() << "\n"; + stream << " reactants: "; + stream << std::string("[ "); + for(const auto& val: react.reactants()) { + stream << "( " << val.first << " : " << val.second << " ) "; + } + stream << std::string("]\n"); + stream << " thermoReferenceProperties: " << react.thermoReferenceProperties() << "\n"; + stream << " thermo_ref_prop: " << react.thermo_ref_prop() << "\n"; + stream << " thermoParameters: \n" << react.thermoParameters(); + stream << " T: ( " << react.referenceT() << ", " << react.lowerT() << ", " << react.upperT() << " )\n"; + stream << " P: ( " << react.referenceP() << ", " << react.lowerP() << ", " << react.upperP() << " )\n"; + stream << " methodGenEOS: " << react.methodGenEOS() << "\n"; + stream << " method_T: " << react.method_T() << "\n"; + stream << " method_P: " << react.method_P() << "\n)" << std::endl; + return stream; +} } // namespace ThermoFun diff --git a/ThermoFun/Reaction.h b/ThermoFun/Reaction.h index f4a297f0..4cd14df6 100644 --- a/ThermoFun/Reaction.h +++ b/ThermoFun/Reaction.h @@ -172,6 +172,8 @@ class Reaction }; +auto operator<<(std::ostream& stream, const Reaction& react) -> std::ostream&; + } // namespace ThermoFun #endif // REACTION_H diff --git a/ThermoFun/Substance.cpp b/ThermoFun/Substance.cpp index c8164e49..a17c8e19 100644 --- a/ThermoFun/Substance.cpp +++ b/ThermoFun/Substance.cpp @@ -364,5 +364,83 @@ auto operator==(const Substance& lhs, const Substance& rhs) -> bool (lhs.name() == rhs.name()); } + +auto operator<<(std::ostream& stream, const ThermoPropertiesSubstance& data) -> std::ostream& +{ + stream << "( " << data.gibbs_energy << ", " << data.helmholtz_energy << ", " + << data.internal_energy << ", "<< data.enthalpy << ", " + << data.entropy << ", "<< data.volume << ", " + << data.heat_capacity_cp << ", "<< data.heat_capacity_cv << " )"; + return stream; +} + +auto operator<<(std::ostream& stream, const ThermoParametersSubstance& data) -> std::ostream& +{ + stream << "( " << data.isothermal_compresibility << ", " << data.isobaric_expansivity << " )\n"; + if( !data.temperature_intervals.empty() ) { + stream << " temperature_intervals: " << data.temperature_intervals << "\n"; + } + if( !data.pressure_intervals.empty() ) { + stream << " pressure_intervals: " << data.pressure_intervals << "\n"; + } + if( !data.Cp_coeff.empty() ) { + stream << " Cp_coeff: " << data.Cp_coeff << "\n"; + } + if( !data.Cp_nonElectrolyte_coeff.empty() ) { + stream << " Cp_nonElectrolyte_coeff: " << data.Cp_nonElectrolyte_coeff << "\n"; + } + if( !data.phase_transition_prop.empty() ) { + stream << " phase_transition_prop: " << data.phase_transition_prop << "\n"; + } + if( !data.phase_transition_prop_Berman.empty() ) { + stream << " phase_transition_prop_Berman: " << data.phase_transition_prop_Berman << "\n"; + } + if( !data.m_landau_phase_trans_props.empty() ) { + stream << " m_landau_phase_trans_props: " << data.m_landau_phase_trans_props << "\n"; + } + if( !data.HKF_parameters.empty() ) { + stream << " HKF_parameters: " << data.HKF_parameters << "\n"; + } + if( !data.volume_coeff.empty() ) { + stream << " volume_coeff: " << data.volume_coeff << "\n"; + } + if( !data.critical_parameters.empty() ) { + stream << " critical_parameters: " << data.critical_parameters << "\n"; + } + if( !data.volume_BirchM_coeff.empty() ) { + stream << " volume_BirchM_coeff: " << data.volume_BirchM_coeff << "\n"; + } + if( !data.empirical_coeff.empty() ) { + stream << " empirical_coeff: " << data.empirical_coeff << "\n"; + } + if( !data.solute_holland_powell98_coeff.empty() ) { + stream << " solute_holland_powell98_coeff: " << data.solute_holland_powell98_coeff << "\n"; + } + return stream; +} + +auto operator<<(std::ostream& stream, const Substance& subst) -> std::ostream& +{ + stream << "Substance(\n"; + stream << " name: " << subst.name() << "\n"; + stream << " symbol: " << subst.symbol() << "\n"; + stream << " formula: " << subst.formula() << "\n"; + stream << " reactionSymbol: " << subst.reactionSymbol() << "\n"; + stream << " molarMass: " << subst.molarMass() << "\n"; + stream << " T: ( " << subst.referenceT() << ", " << subst.lowerT() << ", " << subst.upperT() << " )\n"; + stream << " P: ( " << subst.referenceP() << ", " << subst.lowerP() << ", " << subst.upperP() << " )\n"; + stream << " thermoProperties: " << subst.thermoProperties() << "\n"; + stream << " thermoParameters: " << subst.thermoParameters(); + stream << " thermoReferenceProperties: " << subst.thermoReferenceProperties() << "\n"; + stream << " methodGenEOS: " << subst.methodGenEOS() << "\n"; + stream << " method_T: " << subst.method_T() << "\n"; + stream << " method_P: " << subst.method_P() << "\n"; + stream << " substanceClass: " << subst.substanceClass() << "\n"; + stream << " thermoCalculationType: " << subst.thermoCalculationType() << "\n"; + stream << " aggregateState: " << subst.aggregateState() << "\n"; + stream << " charge: " << subst.charge() << "\n)" << std::endl; + return stream; +} + } // namespace ThermoFun diff --git a/ThermoFun/Substance.h b/ThermoFun/Substance.h index 00c1c9c5..d85553f6 100644 --- a/ThermoFun/Substance.h +++ b/ThermoFun/Substance.h @@ -208,6 +208,8 @@ auto operator>(const Substance& lhs, const Substance& rhs) -> bool; /// Compare two Substance instances for equality auto operator==(const Substance& lhs, const Substance& rhs) -> bool; +auto operator<<(std::ostream& stream, const Substance& subst) -> std::ostream&; + } // namespace ThermoFun #endif // SUBSTANCE_H diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 4381ef10..9c2dc648 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -10,6 +10,9 @@ if [ ! -f $HOME/miniconda/bin/conda ]; then fi bash $HOME/miniconda/etc/profile.d/conda.sh export PATH=$HOME/miniconda/bin/:$PATH +conda config --set ssl_verify False +# Run conda commands with SSL disabled +# conda config --set ssl_verify True conda config --set always_yes yes --set changeps1 no conda config --add channels conda-forge conda install conda-devenv diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 4c7855e8..226cffc1 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -62,8 +62,23 @@ // Test Database db("mines16-thermofun.json"); - auto test = db.getSubstance("O2"); + std::cout << "Elements \n" << db.getElementsList() << endl; + std::cout << "Substances \n" << db.getSubstancesList() << endl; + std::cout << "Reactions \n" << db.getReactionsList() << endl; + auto elment = db.getElement("O"); // ZrCl+3 + std::cout << elment << endl; + + auto sbst = db.getSubstance("O2"); + std::cout << sbst << endl; + + auto react = db.getReaction("ZrCl+3"); + std::cout << react << endl; + + //std::cout << db.getElements() << endl; + //std::cout << db.getSubstances() << endl; + //std::cout << db.getReactions() << endl; + return 0; ThermoEngine engine("aq17-thermofun.json"); //engine.appendData("append-thermofun.json"); From 8cb8de7c0b7d165d13406710816474087197f735 Mon Sep 17 00:00:00 2001 From: svetad Date: Sat, 27 Apr 2024 21:07:28 +0300 Subject: [PATCH 186/190] GEMS-232: Added new functionality to the python API --- ThermoFun/Common/ThermoScalar.hpp | 1 - ThermoFun/Database.cpp | 6 +++--- ThermoFun/Database.h | 6 +++--- ThermoFun/Element.cpp | 3 +-- ci/pipelines/install.sh | 3 --- python/pyThermoFun/pyDatabase.cpp | 8 ++++++++ python/pyThermoFun/pyElement.cpp | 2 ++ python/pyThermoFun/pyReaction.cpp | 2 ++ python/pyThermoFun/pySubstance.cpp | 2 ++ python/thermofun/CMakeLists.txt | 24 ++++++++++++++++++++++-- tests/interfaceTest/src/main.cpp | 25 ++++++++++++++++++++----- 11 files changed, 63 insertions(+), 19 deletions(-) diff --git a/ThermoFun/Common/ThermoScalar.hpp b/ThermoFun/Common/ThermoScalar.hpp index 612bfd4f..34ae1e98 100644 --- a/ThermoFun/Common/ThermoScalar.hpp +++ b/ThermoFun/Common/ThermoScalar.hpp @@ -21,7 +21,6 @@ // C++ includes #include -#include #include #include diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index 77ea2cfa..2e2e51b2 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -558,7 +558,7 @@ auto Database::getReactions() const -> std::vector return pimpl->getReactions(); } -/// Return all elements in the database +// Return all elements in the database auto Database::getElementsList() const -> std::vector { std::vector list; @@ -568,7 +568,7 @@ auto Database::getElementsList() const -> std::vector return list; } -/// Return all substances in the database +// Return all substances in the database auto Database::getSubstancesList() const -> std::vector { std::vector list; @@ -578,7 +578,7 @@ auto Database::getSubstancesList() const -> std::vector return list; } -/// Return all reactions in the database +// Return all reactions in the database auto Database::getReactionsList() const -> std::vector { std::vector list; diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 4153a1ff..bb70f183 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -139,13 +139,13 @@ class Database /// Return all reactions in the database auto getReactions() const -> std::vector; - /// Return all elements in the database + /// Return list of all elements in the database auto getElementsList() const -> std::vector; - /// Return all substances in the database + /// Return list of all substances in the database auto getSubstancesList() const -> std::vector; - /// Return all reactions in the database + /// Return list og all reactions in the database auto getReactionsList() const -> std::vector; /// Returns the map of elements in the database diff --git a/ThermoFun/Element.cpp b/ThermoFun/Element.cpp index f9409827..b11e98e9 100644 --- a/ThermoFun/Element.cpp +++ b/ThermoFun/Element.cpp @@ -1,8 +1,7 @@ +#include #include "Element.h" #include "ChemicalFun/FormulaParser/ChemicalData.h" #include "Common/ParseJsonToData.h" -#include -using json = nlohmann::json; namespace ThermoFun { diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 9c2dc648..4381ef10 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -10,9 +10,6 @@ if [ ! -f $HOME/miniconda/bin/conda ]; then fi bash $HOME/miniconda/etc/profile.d/conda.sh export PATH=$HOME/miniconda/bin/:$PATH -conda config --set ssl_verify False -# Run conda commands with SSL disabled -# conda config --set ssl_verify True conda config --set always_yes yes --set changeps1 no conda config --add channels conda-forge conda install conda-devenv diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index 6c031386..9cf41741 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -16,6 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#include #if _MSC_VER >= 1929 #include #endif @@ -78,6 +79,9 @@ void exportDatabase(py::module& m) .def("getElements", &Database::getElements, "Return all elements in the database") .def("getSubstances", &Database::getSubstances, "Return all substances in the database") .def("getReactions", &Database::getReactions, "Return all reactions in the database") + .def("getElementsList", &Database::getElementsList, "List of all elements in the database") + .def("getSubstancesList", &Database::getSubstancesList, "List of all substances in the database") + .def("getReactionsList", &Database::getReactionsList, "List of all reactions in the database") .def("mapElements", &Database::mapElements, "Returns the map of elements in the database") .def("mapSubstances", &Database::mapSubstances, "Returns the map of substances in the database") .def("mapReactions", &Database::mapReactions, "Returns the map of reactions in the database") @@ -87,10 +91,14 @@ void exportDatabase(py::module& m) .def("getElement", &Database::getElement, "Return a element in the database") .def("getSubstance", &Database::getSubstance, "Return a substance in the database") .def("getReaction", &Database::getReaction, "Return a reactions in the database") + .def("element", &Database::element, "Reference to the element in the database") + .def("substance", &Database::substance, "Reference to the substance in the database") + .def("reaction", &Database::reaction, "Reference to the reaction in the database") .def("containsElement", &Database::containsElement, "Check if the database contains a given element") .def("containsSubstance", &Database::containsSubstance, "Check if the database contains a given substance") .def("containsReaction", &Database::containsReaction, "Check if the database contains a given reaction") .def("parseSubstanceFormula", &Database::parseSubstanceFormula, "Parses a given substance formula present in the database") + .def("__str__", [](const Database& self) { std::stringstream ss; ss << self.getElements(); ss << self.getSubstances(); ss << self.getReactions(); return ss.str(); }) ; } diff --git a/python/pyThermoFun/pyElement.cpp b/python/pyThermoFun/pyElement.cpp index aaf0a004..cf4c53c8 100644 --- a/python/pyThermoFun/pyElement.cpp +++ b/python/pyThermoFun/pyElement.cpp @@ -16,6 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#include #if _MSC_VER >= 1929 #include #endif @@ -57,6 +58,7 @@ void exportElement(py::module& m) .def("isotopeMass", &Element::isotopeMass, "Return the rounded isotopic mass of the element") .def("number", &Element::number, "Return the Mendeleev table number of the element") .def("jsonString", &Element::jsonString, "Return the record as a json string") + .def("__str__", [](const Element& self) { std::stringstream ss; ss << self; return ss.str(); }) ; } diff --git a/python/pyThermoFun/pyReaction.cpp b/python/pyThermoFun/pyReaction.cpp index 5e834b10..0665264c 100644 --- a/python/pyThermoFun/pyReaction.cpp +++ b/python/pyThermoFun/pyReaction.cpp @@ -16,6 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#include #if _MSC_VER >= 1929 #include #endif @@ -71,6 +72,7 @@ void exportReaction(py::module& m) .def("method_T", &Reaction::method_T,"Return the temperature correction method code") .def("method_P", &Reaction::method_P,"Return the pressure correction method code") .def("jsonString", &Reaction::jsonString, "Return the record as a json string") + .def("__str__", [](const Reaction& self) { std::stringstream ss; ss << self; return ss.str(); }) ; } diff --git a/python/pyThermoFun/pySubstance.cpp b/python/pyThermoFun/pySubstance.cpp index 84c7c2eb..4ac3d251 100644 --- a/python/pyThermoFun/pySubstance.cpp +++ b/python/pyThermoFun/pySubstance.cpp @@ -16,6 +16,7 @@ // You should have received a copy of the GNU General Public License // along with ThermoFun code. If not, see . +#include #if _MSC_VER >= 1929 #include #endif @@ -80,6 +81,7 @@ void exportSubstance(py::module& m) .def("aggregateState", &Substance::aggregateState, "Return the aggregate state of a substance") .def("charge", &Substance::charge, "Return the charge of a substance") .def("jsonString", &Substance::jsonString, "Return the record as a json string") + .def("__str__", [](const Substance& self) { std::stringstream ss; ss << self; return ss.str(); }) ; } diff --git a/python/thermofun/CMakeLists.txt b/python/thermofun/CMakeLists.txt index cb4460fe..4d7b8ccc 100644 --- a/python/thermofun/CMakeLists.txt +++ b/python/thermofun/CMakeLists.txt @@ -34,8 +34,26 @@ add_dependencies(thermofun PyThermoFun) # Set the path where the python package is installed to CMAKE_INSTALL_PREFIX if not given if(NOT DEFINED THERMOFUN_PYTHON_INSTALL_PREFIX) - set(THERMOFUN_PYTHON_INSTALL_PREFIX ${CMAKE_INSTALL_PREFIX}) -endif() + +# Install the thermofun python package using setuptools +install(CODE +" + if(EXISTS ${CMAKE_CURRENT_BINARY_DIR}/../../lib/PyThermoFun.pdb) + string(REPLACE .pyd .pdb THERMOFUN_PDB_FILENAME \"${THERMOFUN_PYTHON_MODULE_FILENAME}\") + + execute_process( + COMMAND \${CMAKE_COMMAND} -E copy ../../lib/PyThermoFun.pdb \${THERMOFUN_PDB_FILENAME} + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + endif() + + execute_process( + COMMAND ${PYTHON_EXECUTABLE} -m pip install ${CMAKE_CURRENT_BINARY_DIR} + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +" +) + +else() + # If the path is already in Windows format (with backslashes), it can't be added directly # to the string below, otherwise CMake will later complain about "Invalid escape sequence". file(TO_CMAKE_PATH "${THERMOFUN_PYTHON_INSTALL_PREFIX}" THERMOFUN_PYTHON_INSTALL_PREFIX) @@ -58,3 +76,5 @@ install(CODE WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) " ) + +endif() diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 226cffc1..1db7ac5f 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -63,17 +63,32 @@ // Test Database db("mines16-thermofun.json"); std::cout << "Elements \n" << db.getElementsList() << endl; - std::cout << "Substances \n" << db.getSubstancesList() << endl; - std::cout << "Reactions \n" << db.getReactionsList() << endl; + //std::cout << "Substances \n" << db.getSubstancesList() << endl; + //std::cout << "Reactions \n" << db.getReactionsList() << endl; - auto elment = db.getElement("O"); // ZrCl+3 + auto elment = db.getElement("O"); std::cout << elment << endl; + elment.setValence(ChemicalFun::DBElements::defaultValence("O")); + std::cout << elment << endl; + std::cout << db.getElement("O") << endl; + + auto& elment_ref = db.element("H"); + std::cout << elment_ref << endl; + elment_ref.setValence(ChemicalFun::DBElements::defaultValence("H")); + std::cout << elment_ref << endl; + std::cout << db.getElement("H") << endl; + + auto& elment_new = db.element("Ir"); // get from defaults + std::cout << elment_new << endl; + + auto& elment_empty = db.element("Ac"); // get from defaults + std::cout << elment_empty << endl; auto sbst = db.getSubstance("O2"); - std::cout << sbst << endl; + //std::cout << sbst << endl; auto react = db.getReaction("ZrCl+3"); - std::cout << react << endl; + //std::cout << react << endl; //std::cout << db.getElements() << endl; //std::cout << db.getSubstances() << endl; From f676894c3feef4f11975c20d1eecd92da1fd0861 Mon Sep 17 00:00:00 2001 From: svetad Date: Mon, 29 Apr 2024 16:55:43 +0300 Subject: [PATCH 187/190] GEMS-232: Implemented test script of new functions into the Python API --- examples/database_api.py | 46 + examples/test-database-thermofun.json | 1121 +++++++++++++++++++++++++ pytests/test_database.py | 49 ++ python/pyThermoFun/pyDatabase.cpp | 6 +- tests/interfaceTest/src/main.cpp | 1 + 5 files changed, 1220 insertions(+), 3 deletions(-) create mode 100644 examples/database_api.py create mode 100644 examples/test-database-thermofun.json diff --git a/examples/database_api.py b/examples/database_api.py new file mode 100644 index 00000000..9fe229b8 --- /dev/null +++ b/examples/database_api.py @@ -0,0 +1,46 @@ +import thermofun as thermofun + +database = thermofun.Database('test-database-thermofun.json') + +print("Elements \n", database.getElementsList()) +print("Substances \n", database.getSubstancesList()) +print("Reactions \n", database.getReactionsList()) + +# Element +elment_O = database.getElement("O") +print(elment_O) +elment_O.setValence(-2) +print(elment_O) +print(database.getElement("O")) + +elment_ref = database.element("H") +print(elment_ref) +elment_ref.setValence(1) +print(elment_ref) +print(database.getElement("H")) + +elment_new = database.element("Co"); # get from defaults +print(elment_new) +print(database.getElement("Co")) + +elment_empty = database.element("Ac"); #empty data +print(elment_empty) +print(database.getElement("Ac")) + +# Substance + +subst = database.substance("Quartz") +subst.setMolarMass(60.084300994873) +print(database.getSubstance("Quartz")) +subst_H2O = database.substance("H2O@") +subst_H2O.setMolarMass(18.015300750732) +print(database.getSubstance("H2O@")) + +subst_Co = database.substance("Co+2") +print(subst_Co) + +# Reaction +react = database.reaction("Gedrite-Mg") +react.setUpperP(1e5) +print(react) +#print(database) diff --git a/examples/test-database-thermofun.json b/examples/test-database-thermofun.json new file mode 100644 index 00000000..f499a0f5 --- /dev/null +++ b/examples/test-database-thermofun.json @@ -0,0 +1,1121 @@ +{ + "thermodataset": "compiled for testing the database parser", + "datasources": [], + "date": "09.12.2019 13:03:05", + "substances": [ + { + "name": "Water HGK", + "symbol": "H2O@", + "formula": "H2O@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "32": "water_eos_iapws95_reaktoro" + } + }, + { + "method": { + "25": "water_diel_jnort91_reaktoro" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 75.360527038574 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -237183 + ], + "errors": [ + 100 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -285881 + ], + "errors": [ + 200 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 69.922996520996 + ], + "errors": [ + 0.10000000149012 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 1.8068397045136 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "references": [ + "[1992JOH/OEL]" + ] + }, + { + "name": "Quartz (q)", + "symbol": "Quartz", + "formula": "SiO2", + "formula_charge": 0, + "aggregate_state": { + "3": "AS_CRYSTAL" + }, + "class_": { + "0": "SC_COMPONENT" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "0": "cp_ft_equation" + }, + "limitsTP": { + "range": true, + "lowerT": 273.15, + "upperT": 2273.15 + }, + "m_heat_capacity_ft_coeffs": { + "values": [ + 110.69999694824, + -0.0051890001632273, + 0, + -1128.3000488281, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ] + } + }, + { + "method": { + "5": "landau_holland_powell98" + }, + "m_landau_phase_trans_props": { + "values": [ + 573.84997558594, + 4.9499998092651, + 0.11879999935627 + ] + } + }, + { + "method": { + "38": "mv_eos_murnaghan_hp98" + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 44.89091873169 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -856433 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -910830 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 41.5 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 2.2688000202179 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "m_compressibility": { + "values": [ + 750 + ], + "units": [ + "1e-05/K" + ] + }, + "m_expansivity": { + "values": [ + 0.0000064999999267457 + ], + "units": [ + "kbar" + ] + }, + "datasources": [ + "[1998HOL/POW]" + ] + }, + { + "name": "Al(OH)2+", + "symbol": "Al(OH)2+", + "formula": "Al(OH)2+", + "formula_charge": 1, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.24940000474453, + -169.08999633789, + 6.4145998954773, + -27091, + 16.743900299072, + -43785.56, + 53240, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/(mol*bar)", + "(cal*K)/mol", + "cal/(mol*K)", + "(J*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 40.865230560303 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -898292 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -995581 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + -27.530000686646 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 0.38507527112961 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "references": [ + "[2001TAG/SCH]", + "[2017MIR/WAG]" + ] + }, + { + "name": "Al(OH)3 (aq)", + "symbol": "Al(OH)3@", + "formula": "Al(OH)3@", + "formula_charge": 0, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.61976999044418, + 828.15997314453, + 2.4949998855591, + -31214, + 71.100303649902, + -10644, + 104610, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 248.5594329834 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -1105813 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -1262898 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 5.1609997749329 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 3.0679812431335 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "references": [ + "[2016MIR/WAG]", + "[2017MIR/WAG]" + ] + }, + { + "name": "Al(OH)4-", + "symbol": "Al(OH)4-", + "formula": "Al(OH)4-", + "formula_charge": -1, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "Tst": 298.15, + "Pst": 100000, + "TPMethods": [ + { + "method": { + "3": "solute_hkf88_reaktoro" + }, + "eos_hkf_coeffs": { + "values": [ + 0.8493999838829, + 1295.7600097656, + 0.65700000524521, + -33147, + 55.726501464844, + -114047, + 104030, + 0 + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ] + } + } + ], + "sm_heat_capacity_p": { + "values": [ + 96.54020690918 + ], + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_gibbs_energy": { + "values": [ + -1305097 + ], + "units": [ + "J/mol" + ] + }, + "sm_enthalpy": { + "values": [ + -1502391 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + 103.55000305176 + ], + "units": [ + "J/(mol*K)" + ] + }, + "sm_volume": { + "values": [ + 4.6286010742188 + ], + "errors": [ + 0 + ], + "units": [ + "J/bar" + ] + }, + "references": [ + "[2017MIR/WAG]", + "[2001TAG/SCH]" + ] + } + ], + "reactions": [ + { + "symbol": "Meionite-Ca", + "equation": "Ca4Al6Si6O24(CO3) + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3", + "reactants": [ + { + "symbol": "Meionite-Ca", + "coefficient": -1 + }, + { + "symbol": "Ca+2", + "coefficient": 4 + }, + { + "symbol": "H+", + "coefficient": -25 + }, + { + "symbol": "Al+3", + "coefficient": 6 + }, + { + "symbol": "HCO3-", + "coefficient": 1 + }, + { + "symbol": "H4SiO4@", + "coefficient": 6 + } + ], + "limitsTP": { + "range": false, + "lowerP": 0.1, + "lowerT": 273.15, + "upperP": 1000000, + "upperT": 298.15 + }, + "TPMethods": [ + { + "method": { + "7": "logk_3_term_extrap" + }, + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 49480.5741302139, + -135.727504800267, + 0, + 0, + 0 + ] + } + } + ], + "logKr": { + "values": [ + 80.875017 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_heat_capacity_p": { + "values": [ + -2.598484998 + ], + "status": [ + {} + ], + "errors": [ + 0 + ], + "units": [ + "kJ/(mol*K)" + ] + }, + "drsm_gibbs_energy": { + "values": [ + -461638 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_enthalpy": { + "values": [ + -947299 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_entropy": { + "values": [ + -1628.802946 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_volume": { + "values": [ + -34.822208 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "references": [] + }, + { + "symbol": "Gedrite-Mg", + "equation": "Mg5Al4Si6O22(OH)2 + 22H+ = 5Mg+2 + 6H4SiO4@ + 4Al+3", + "reactants": [ + { + "symbol": "Al+3", + "coefficient": 4 + }, + { + "symbol": "H+", + "coefficient": -22 + }, + { + "symbol": "Mg+2", + "coefficient": 5 + }, + { + "symbol": "H4SiO4@", + "coefficient": 6 + }, + { + "symbol": "Gedrite-Mg", + "coefficient": -1 + } + ], + "limitsTP": { + "range": false, + "lowerP": 0.1, + "lowerT": 273.15, + "upperP": 1000000, + "upperT": 298.15 + }, + "TPMethods": [ + { + "method": { + "7": "logk_3_term_extrap" + }, + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 45576.5511431312, + -116.731447311398, + 0, + 0, + 0 + ] + } + } + ], + "logKr": { + "values": [ + 86.347122 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_heat_capacity_p": { + "values": [ + -2234.808008 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_gibbs_energy": { + "values": [ + -492873 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_enthalpy": { + "values": [ + -872557 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_entropy": { + "values": [ + -1273.361998 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_volume": { + "values": [ + -23.621949 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "references": [] + }, + { + "symbol": "Tschermakite-Mg", + "equation": "Ca2Mg3Al4Si6O22(OH)2 + 22H+ = 3Mg+2 + 6H4SiO4@ + 2Ca+2 + 4Al+3", + "reactants": [ + { + "symbol": "Tschermakite-Mg", + "coefficient": -1 + }, + { + "symbol": "Ca+2", + "coefficient": 2 + }, + { + "symbol": "H+", + "coefficient": -22 + }, + { + "symbol": "Mg+2", + "coefficient": 3 + }, + { + "symbol": "Al+3", + "coefficient": 4 + }, + { + "symbol": "H4SiO4@", + "coefficient": 6 + } + ], + "limitsTP": { + "range": false, + "lowerP": 0.1, + "lowerT": 273.15, + "upperP": 1000000, + "upperT": 298.15 + }, + "TPMethods": [ + { + "method": { + "7": "logk_3_term_extrap" + }, + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 41843.5400537728, + -117.965713199459, + 0, + 0, + 0 + ] + } + } + ], + "logKr": { + "values": [ + 80.782516 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_heat_capacity_p": { + "values": [ + -2258.437864 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_gibbs_energy": { + "values": [ + -461110 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_enthalpy": { + "values": [ + -801089 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_entropy": { + "values": [ + -1140.189985 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_volume": { + "values": [ + -23.906949 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "references": [] + }, + { + "symbol": "Pargasite-Mg", + "equation": "NaCa2Mg4Al3Si6O22(OH)2 + 22H+ = Na+ + 4Mg+2 + 6H4SiO4@ + 2Ca+2 + 3Al+3", + "reactants": [ + { + "symbol": "Pargasite-Mg", + "coefficient": -1 + }, + { + "symbol": "H4SiO4@", + "coefficient": 6 + }, + { + "symbol": "H+", + "coefficient": -22 + }, + { + "symbol": "Ca+2", + "coefficient": 2 + }, + { + "symbol": "Na+", + "coefficient": 1 + }, + { + "symbol": "Al+3", + "coefficient": 3 + }, + { + "symbol": "Mg+2", + "coefficient": 4 + } + ], + "limitsTP": { + "range": false, + "lowerP": 0.1, + "lowerT": 273.15, + "upperP": 1000000, + "upperT": 298.15 + }, + "TPMethods": [ + { + "method": { + "7": "logk_3_term_extrap" + }, + "logk_ft_coeffs": { + "values": [ + 0, + 0, + 41068.2930818657, + -112.608666730033, + 0, + 0, + 0 + ] + } + } + ], + "logKr": { + "values": [ + 88.842023 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_heat_capacity_p": { + "values": [ + -2155.877923 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_gibbs_energy": { + "values": [ + -507114 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_enthalpy": { + "values": [ + -786247 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_entropy": { + "values": [ + -936.111361 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "drsm_volume": { + "values": [ + -22.085351 + ], + "status": [ + {} + ], + "errors": [ + 0 + ] + }, + "references": [] + } + ], + "elements": [ + { + "symbol": "Zz", + "class_": { + "4": "CHARGE" + }, + "entropy": { + "values": [ + -65.3399963378906 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 0 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "H", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 65.3399963378906 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 1.00794994831085 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "C", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 5.73999977111816 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 12.0108003616333 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + }, + { + "symbol": "O", + "class_": { + "0": "ELEMENT" + }, + "entropy": { + "values": [ + 102.569000244141 + ], + "name": "S0i" + }, + "atomic_mass": { + "values": [ + 15.999400138855 + ], + "name": "M0i" + }, + "references": [ + "[1998SHO/EA]" + ] + } + ] +} \ No newline at end of file diff --git a/pytests/test_database.py b/pytests/test_database.py index e5445a76..cd686027 100644 --- a/pytests/test_database.py +++ b/pytests/test_database.py @@ -49,6 +49,55 @@ def test_append_element(self): assert self.database.parseSubstanceFormula('Co+2') assert self.database.numberOfElements() == 5 + def test_reference_element(self): + elment_O = self.database.getElement("O") + elment_O.setValence(-3) + assert self.database.getElement("O").valence() != -3 + assert elment_O.valence() == -3 + elment_H = self.database.element("H") + elment_H.setValence(1) + assert self.database.getElement("H").valence() == 1 + # new + elment_new = self.database.element("Co"); # get from defaults + assert self.database.numberOfElements() == 5 + assert self.database.element("Co").name() == 'Co' + assert self.database.element("Co").symbol() == 'Co' + assert self.database.element("Co").molarMass() == 58.9332008361816 + assert self.database.element("Co").entropy() == 30.0400009155273 + assert self.database.element("Co").heatCapacity() == 24.8099994659424 + assert self.database.element("Co").volume() == 6.61999988555908 + assert self.database.element("Co").valence() == 2 + assert self.database.element("Co").class_() == 0 + assert self.database.element("Co").isotopeMass() == 0 + assert self.database.element("Co").number() == 27 + + def test_reference_substance(self): + subst = self.database.substance("Quartz") + subst.setMolarMass(60.084300994873) + assert self.database.getSubstance("Quartz").molarMass() == 60.084300994873 + subst2 = self.database.substance("H2O@") + subst2.setMolarMass(18.015300750732) + assert self.database.getSubstance("H2O@").molarMass() == 18.015300750732 + # new empty + subst_new = self.database.substance("Co+2"); # zero values + assert self.database.numberOfSubstances() == 6 + assert self.database.getSubstancesList() == ['Al(OH)2+', 'Al(OH)3@', 'Al(OH)4-', 'Co+2', 'H2O@', 'Quartz'] + assert self.database.getSubstance("Co+2").name() == 'Co+2' + assert self.database.getSubstance("Co+2").symbol() == 'Co+2' + assert self.database.getSubstance("Co+2").molarMass() == 0 + + def test_reference_reaction(self): + react = self.database.reaction("Gedrite-Mg") + react.setUpperP(1e5) + assert self.database.getReaction("Gedrite-Mg").upperP() == 1e5 + # new empty + react_new = self.database.reaction("Co+2"); # zero values + assert self.database.numberOfReactions() == 5 + assert self.database.getReactionsList() == ['Co+2', 'Gedrite-Mg', 'Meionite-Ca', 'Pargasite-Mg', 'Tschermakite-Mg'] + assert self.database.getReaction("Co+2").name() == 'Co+2' + assert self.database.getReaction("Co+2").symbol() == 'Co+2' + assert self.database.getReaction("Co+2").upperP() == 0 + def test_formula_parser(self): self.database.appendData('pytests/Fe-O_system.json') assert self.database.parseSubstanceFormula('FeFe|3|2O4') diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index 9cf41741..4ca2a085 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -91,9 +91,9 @@ void exportDatabase(py::module& m) .def("getElement", &Database::getElement, "Return a element in the database") .def("getSubstance", &Database::getSubstance, "Return a substance in the database") .def("getReaction", &Database::getReaction, "Return a reactions in the database") - .def("element", &Database::element, "Reference to the element in the database") - .def("substance", &Database::substance, "Reference to the substance in the database") - .def("reaction", &Database::reaction, "Reference to the reaction in the database") + .def("element", &Database::element, py::return_value_policy::reference, "Reference to the element in the database") + .def("substance", &Database::substance, py::return_value_policy::reference, "Reference to the substance in the database") + .def("reaction", &Database::reaction, py::return_value_policy::reference, "Reference to the reaction in the database") .def("containsElement", &Database::containsElement, "Check if the database contains a given element") .def("containsSubstance", &Database::containsSubstance, "Check if the database contains a given substance") .def("containsReaction", &Database::containsReaction, "Check if the database contains a given reaction") diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index 1db7ac5f..8f9e413a 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -77,6 +77,7 @@ elment_ref.setValence(ChemicalFun::DBElements::defaultValence("H")); std::cout << elment_ref << endl; std::cout << db.getElement("H") << endl; + std::cout << db.getElement("H").valence() << endl; auto& elment_new = db.element("Ir"); // get from defaults std::cout << elment_new << endl; From 22d50fc1a8634d6b635edb0bc7a25a9233da58f6 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Tue, 30 Apr 2024 11:48:46 +0000 Subject: [PATCH 188/190] install.sh edited online with Bitbucket --- ci/pipelines/install.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 4381ef10..89409f15 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -14,6 +14,7 @@ conda config --set always_yes yes --set changeps1 no conda config --add channels conda-forge conda install conda-devenv conda update -q conda +conda config --set ssl_verify false || exit 1 conda info -a conda devenv source activate thermofun From a91c6d57e5ac876b284423845486b2372f4193bd Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Tue, 30 Apr 2024 11:53:04 +0000 Subject: [PATCH 189/190] install.sh edited online with Bitbucket --- ci/pipelines/install.sh | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 89409f15..5b4ab84d 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -1,6 +1,7 @@ if [ ! -f $HOME/miniconda/bin/conda ]; then echo "Downloading and installing miniconda" - wget -O miniconda.sh https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh + alias wgetncc="wget --no-check-certificate" + wgetncc -O miniconda.sh https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh rm -rf $HOME/miniconda bash miniconda.sh -b -p $HOME/miniconda fi From bf7aa97bf47c6d915eb03a3f54571822443ebd83 Mon Sep 17 00:00:00 2001 From: George Dan Miron Date: Tue, 30 Apr 2024 11:54:19 +0000 Subject: [PATCH 190/190] install.sh edited online with Bitbucket --- ci/pipelines/install.sh | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/ci/pipelines/install.sh b/ci/pipelines/install.sh index 5b4ab84d..6094d57d 100644 --- a/ci/pipelines/install.sh +++ b/ci/pipelines/install.sh @@ -1,7 +1,6 @@ if [ ! -f $HOME/miniconda/bin/conda ]; then echo "Downloading and installing miniconda" - alias wgetncc="wget --no-check-certificate" - wgetncc -O miniconda.sh https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh + wget --no-check-certificate -O miniconda.sh https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh rm -rf $HOME/miniconda bash miniconda.sh -b -p $HOME/miniconda fi

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