fixed tests/examples (thermohub#66)

* bugfix examples

* fixed tests/examples to updated function calls and includes

CMakeLists.txt

@@ -17,7 +17,7 @@ include(GNUInstallDirs)
 if(TFUN_BUILD_ALL MATCHES ON)
     set(TFUN_BUILD_SHARED_LIBS          ON)
     set(TFUN_BUILD_STATIC_LIBS          ON)
-#   set(TFUN_BUILD_TESTS                ON)
+    set(TFUN_BUILD_TESTS                OFF)
     set(TFUN_BUILD_PYTHON               ON)
 endif()
 
@@ -100,11 +100,11 @@ file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/Resources
         DESTINATION ${CMAKE_BINARY_DIR})
 
 # Build the tests
-#if(BUILD_TESTS)
-#    add_subdirectory(tests)
+if(BUILD_TESTS)
+    add_subdirectory(tests)
 #else()
 #    add_subdirectory(tests EXCLUDE_FROM_ALL)
-#endif()
+endif()
 
 # Build python wraper
 if(TFUN_BUILD_PYTHON)

README.md

@@ -35,7 +35,7 @@ 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("Resources/Databases/aq17-thermofun.json");
+    ThermoFun::ThermoBatch batch("Resources/Databases/aq17-thermofun.json");
 
     // Optional: set units, default units are in SI
     batch.setPropertiesUnits({"temperature", "pressure"},{"degC","bar"});
@@ -71,7 +71,7 @@ int main()
     ThermoFun::Database db(dbc.getDatabase('aq17'));
 
     // Initialize an batch object using the database
-    ThermoFun::Batch batch (db);
+    ThermoFun::ThermoBatch batch (db);
 
     // Optional set calculation and output preferences
     ThermoFun::OutputSettings op;

ThermoFun/ThermoModelsSubstance.h

@@ -47,10 +47,13 @@ class SoluteAkinfievDiamondEOS
     /// Returns the thermodynamic properties of the substance.
     /// @param T The temperature value (in units of K)
     /// @param P The pressure value (in units of Pa)
-    /// @param tps thermodynamic properties of the substance previosuly corrected with the AD EOS
+    /// @param tps thermodynamic properties of the substance previously corrected with the AD EOS
     /// @param wtp thermodynamic properties of liquid H2O
-    /// @param wigp themrodynamic properties of water in ideal gas state
-    /// @param wp water solvent proeoprties (e.g. density, alpha, beta, etc.)
+    /// @param wigp thermodynamic properties of water in ideal gas state
+    /// @param wp water solvent properties (e.g. density, alpha, beta, etc.)
+    /// @param wtpr thermodynamic properties of liquid H2O at ref T and P
+    /// @param wigpr thermodynamic properties of water in ideal gas state at ref T and P
+    /// @param wpr water solvent properties at ref T and P
     auto thermoProperties (double T, double P, ThermoPropertiesSubstance tps, const ThermoPropertiesSubstance &wtp, const ThermoPropertiesSubstance &wigp, const PropertiesSolvent& wp, const ThermoPropertiesSubstance &wtpr, const ThermoPropertiesSubstance &wigpr, const PropertiesSolvent &wpr) -> ThermoPropertiesSubstance;
 
 private:

tests/CMakeLists.txt

@@ -4,4 +4,8 @@ include_directories(${CMAKE_CURRENT_SOURCE_DIR})
 # Add ReaktoroInterpreter tests to the build system
 include_directories(${CMAKE_CURRENT_SOURCE_DIR})
 
-add_subdirectory(dbclientTest)
+add_subdirectory(unit01)
+add_subdirectory(unit02)
+add_subdirectory(unit03)
+add_subdirectory(unit04)
+add_subdirectory(reactionsTest)

tests/reactionsTest/CMakeLists.txt

@@ -0,0 +1,14 @@
+# Specify the minimum cmake version
+cmake_minimum_required(VERSION 3.9)
+
+# Specify the name of your project
+project(reactions)
+
+# Find the ThermoFun dependency.
+find_package(ThermoFun REQUIRED)
+
+# Create an executable named app with source code main.cpp
+add_executable(reactions src/main.cpp)
+
+# Link your application against ThermoFun C++ library.
+target_link_libraries(reactions ThermoFun::ThermoFun)

tests/reactionsTest/src/main.cpp

@@ -1,4 +1,5 @@
-#include "Interfaces/Interface.h"
+#include <iostream>
+#include "ThermoFun/ThermoFun.h"
 
 using namespace std;
 using namespace ThermoFun;
@@ -11,16 +12,16 @@ int main(int argc, char *argv[])
 
     Database thermoDB(databaseFile);
 
-    Thermo thermo(thermoDB);
+    ThermoEngine thermo(thermoDB);
 
     ThermoPropertiesReaction tpr;
 
-    double T = 25;
-    double P = 1;
+    double T = 298.15;
+    double P = 1e5;
 
     tpr = thermo.thermoPropertiesReaction(T, P, "CaSiO3@");
 
-    cout << tpr.log_equilibrium_constant << endl << tpr.reaction_gibbs_energy << endl;
+    std::cout << tpr.log_equilibrium_constant << endl << tpr.reaction_gibbs_energy << endl;
 
     return 0;
 }

tests/unit01/CMakeLists.txt

@@ -0,0 +1,14 @@
+# Specify the minimum cmake version
+cmake_minimum_required(VERSION 3.9)
+
+# Specify the name of your project
+project(test01)
+
+# Find the ThermoFun dependency.
+find_package(ThermoFun REQUIRED)
+
+# Create an executable named app with source code main.cpp
+add_executable(test01 src/main.cpp)
+
+# Link your application against ThermoFun C++ library.
+target_link_libraries(test01 ThermoFun::ThermoFun)

tests/unit01/src/main.cpp

@@ -1,11 +1,13 @@
 #include <iostream>
 #include <fstream>
-//#include "tcorrpt.h"
-#include "Database.h"
-#include "Substance.h"
-#include "ThermoModelsSubstance.h"
-#include "ThermoFun_global.h"
-#include "Thermo.h"
+#include "ThermoFun/Database.h"
+#include "ThermoFun/Substance.h"
+#include "ThermoFun/ThermoEngine.h"
+#include "ThermoFun/ThermoModelsSubstance.h"
+#include "ThermoFun/ThermoProperties.h"
+#include "ThermoFun/ThermoParameters.h"
+#include "ThermoFun/ThermoModelsSolvent.h"
+#include "ThermoFun/GlobalVariables.h"
 
 using namespace std;
 using namespace ThermoFun;
@@ -26,8 +28,8 @@ int main(int argc, char *argv[])
 
     double Tr = 298.15,                  ///< Reference temperature for standard state (usually 298.15 K)
            Pr = 1e05;                  ///< Reference pressure (usually 1 bar or 10^5 Pa, sometimes 1.013 bar = 1 atm)
-    double currentP = 2000,                    ///<
-           currentT = 400;                    ///<
+    double currentP = 2000e5,                    ///<
+           currentT = 473.15;                    ///<
 
    /// END thermo properties ///
 
@@ -88,7 +90,7 @@ int main(int argc, char *argv[])
 
     dtb.addSubstance(corundum);
 
-    Thermo thermo (dtb);
+    ThermoEngine thermo (dtb);
 
     // Test error out of the interval
 //    currentT = 2005;
@@ -101,7 +103,7 @@ int main(int argc, char *argv[])
 // +++ END test CP +++
 
     // +++ Test H2O_HGK +++
-//    #define TEST_H2O_HGK
+    //#define TEST_H2O_HGK
     #ifdef TEST_H2O_HGK
 
     Substance water;
@@ -129,22 +131,23 @@ int main(int argc, char *argv[])
 
     dtb.addSubstance(water);
 
-    Thermo thermo (dtb);
-    result2 = thermo.thermoPropertiesSubstance(25, 1, "water");
+    ThermoEngine thermo (dtb);
+    currentP = 1e5;
+    result2 = thermo.thermoPropertiesSubstance(298.15, currentP, "water");
 
     water.setThermoReferenceProperties(result2);
 
     WaterHGK waterHGK(water);
 
-    result1 = waterHGK.propertiesSolvent(25, 1);
+    result1 = waterHGK.propertiesSolvent(298.15, currentP, 0);
 
-    result3 = thermo.propertiesSolvent(25, 1, "water");
+    result3 = thermo.propertiesSolvent(298.15, currentP, 0);
 
 #endif
 // +++ END test H2O_HGK +++
 
     // +++ Test H2O_HGKreaktoro +++
-//    #define TEST_H2O_HGKreaktoro
+    //#define TEST_H2O_HGKreaktoro
     #ifdef TEST_H2O_HGKreaktoro
 
     Substance water;
@@ -172,16 +175,17 @@ int main(int argc, char *argv[])
 
     dtb.addSubstance(water);
 
-    Thermo thermo (dtb);
-    result2 = thermo.thermoPropertiesSubstance(25, 1, "water");
+    ThermoEngine thermo (dtb);
+    currentP = 1e5;
+    result2 = thermo.thermoPropertiesSubstance(298.15, currentP, "water");
 
     water.setThermoReferenceProperties(result2);
 
 #endif
 // +++ END test H2O_HGKreaktoro +++
 
     // +++ Test H2O_HGKgems Vs H2O_HGKreaktoro +++
-    #define TEST_H2O_VS
+    //#define TEST_H2O_VS
     #ifdef TEST_H2O_VS
 
     Substance water;
@@ -199,8 +203,8 @@ int main(int argc, char *argv[])
     WaterHGKreaktoro H2OHGKreaktoro ( water );
 
     double T, P;
-    T = 100;
-    P = 5000;
+    T = 100+273.15;
+    P = 5000e5;
     ThermoPropertiesSubstance resSubstG, resSubstR;
 
     ElectroPropertiesSolvent resSolvG, resSolvR;
@@ -239,7 +243,7 @@ int main(int argc, char *argv[])
 // +++ END Test H2O_HGKgems Vs H2O_HGKreaktoro +++
 
     // +++ Test H2O_WP95reaktoro Vs H2O_HGKreaktoro +++
-//    #define TEST_H2O_HGK_VS_H2O_WP95
+    //#define TEST_H2O_HGK_VS_H2O_WP95
     #ifdef TEST_H2O_HGK_VS_H2O_WP95
 
     Substance water;
@@ -257,8 +261,8 @@ int main(int argc, char *argv[])
     WaterHGKreaktoro H2OHGKreaktoro ( water );
 
     double T, P;
-    T = 100;
-    P = 5000;
+    T = 100+273.15;
+    P = 5000e5;
     ThermoPropertiesSubstance resWP95, resHGKreak;
 
 //    ElectroPropertiesSolvent resSolvG, resSolvR;

tests/unit02/CMakeLists.txt

@@ -0,0 +1,14 @@
+# Specify the minimum cmake version
+cmake_minimum_required(VERSION 3.9)
+
+# Specify the name of your project
+project(test02)
+
+# Find the ThermoFun dependency.
+find_package(ThermoFun REQUIRED)
+
+# Create an executable named app with source code main.cpp
+add_executable(test02 src/main.cpp)
+
+# Link your application against ThermoFun C++ library.
+target_link_libraries(test02 ThermoFun::ThermoFun)

tests/unit02/src/main.cpp

@@ -1,11 +1,17 @@
 #include <iostream>
 #include <fstream>
-//#include "tcorrpt.h"
-#include "Database.h"
-#include "Substance.h"
-#include "ThermoModelsSubstance.h"
-#include "ThermoFun_global.h"
-#include "Thermo.h"
+
+#include "ThermoFun/Database.h"
+#include "ThermoFun/Substance.h"
+#include "ThermoFun/ThermoEngine.h"
+#include "ThermoFun/ThermoModelsSubstance.h"
+#include "ThermoFun/ThermoProperties.h"
+#include "ThermoFun/ThermoParameters.h"
+#include "ThermoFun/ThermoModelsSolvent.h"
+#include "ThermoFun/ElectroModelsSolvent.h"
+#include "ThermoFun/GlobalVariables.h"
+#include "ThermoFun/Substances/Solute/SoluteHKFreaktoro.h"
+#include "ThermoFun/Substances/Solute/SoluteHKFgems.h"
 
 using namespace std;
 using namespace ThermoFun;
@@ -38,7 +44,6 @@ int main(int argc, char *argv[])
     al3.setName("Al+3");
     al3.setFormula("Al+3");
     al3.setCharge(3);
-    al3.setSolventSymbol("H2O@");
 
     al3.setSubstanceClass(SubstanceClass::type::AQSOLUTE);
     al3.setAggregateState(AggregateState::type::AQUEOUS);
@@ -67,6 +72,8 @@ int main(int argc, char *argv[])
 
     PropertiesSolvent wp = H2OHGKgems.propertiesSolvent(T, P, 0);
 
+    FunctionG g = functionG(T, P, wp);
+
     water.setMethodGenEoS(MethodGenEoS_Thrift::type::CTPM_WJNG);
 
     WaterJNgems H2OJNgems ( water );
@@ -82,7 +89,7 @@ int main(int argc, char *argv[])
 #endif
 
     // +++ Test HKFgems +++
-//    #define TEST_HKFreaktoro
+   // #define TEST_HKFreaktoro
     #ifdef TEST_HKFreaktoro
 
 //    water.setMethod_T(MethodCorrT_Thrift::type::CTM_WAT);
@@ -99,7 +106,6 @@ int main(int argc, char *argv[])
     al3.setName("Al+3");
     al3.setFormula("Al+3");
     al3.setCharge(3);
-    al3.setSolventSymbol("H2O@");
 
     al3.setSubstanceClass(SubstanceClass::type::AQSOLUTE);
     al3.setAggregateState(AggregateState::type::AQUEOUS);
@@ -128,7 +134,7 @@ int main(int argc, char *argv[])
 
     PropertiesSolvent wp = H2OHGKreaktoro.propertiesSolvent(T, P, 0);
 
-    water.setMethodGenEoS(MethodGenEoS_Thrift::type::CEM_WJNG);
+    water.setMethodGenEoS(MethodGenEoS_Thrift::type::CTPM_WJNR);
 
     WaterJNreaktoro H2OJNreaktoro ( water );
 
@@ -155,7 +161,7 @@ int main(int argc, char *argv[])
     al3.setName("Al+3");
     al3.setFormula("Al+3");
     al3.setCharge(3);
-    al3.setSymbol("H2O@");
+    al3.setSymbol("Al+3");
 
     al3.setSubstanceClass(SubstanceClass::type::AQSOLUTE);
     al3.setAggregateState(AggregateState::type::AQUEOUS);
@@ -228,7 +234,6 @@ int main(int argc, char *argv[])
     aloh3.setName("Al(OH)3");
     aloh3.setFormula("Al(OH)3@");
     aloh3.setCharge(0);
-    aloh3.setSolventSymbol("H2O@");
 
     aloh3.setSubstanceClass(SubstanceClass::type::AQSOLUTE);
     aloh3.setAggregateState(AggregateState::type::AQUEOUS);

tests/unit03/CMakeLists.txt

@@ -0,0 +1,14 @@
+# Specify the minimum cmake version
+cmake_minimum_required(VERSION 3.9)
+
+# Specify the name of your project
+project(test03)
+
+# Find the ThermoFun dependency.
+find_package(ThermoFun REQUIRED)
+
+# Create an executable named app with source code main.cpp
+add_executable(test03 src/main.cpp)
+
+# Link your application against ThermoFun C++ library.
+target_link_libraries(test03 ThermoFun::ThermoFun)