MAGEMin v1.6.0

- Added extended metapelite database to account for CO2 and S - Added option to select combination of solution phase for metapelite and metabasite database - Added “light” option to save minimum output from MAGEMin_C calculations - Added several pseudocompounds for metapelite to improve phase diagrams quality - Corrected mistake when saving endmember wt fraction and end member wt composition
ComputationalThermodynamics · Nov 28, 2024 · e2ec98a · e2ec98a
2 parents e04e939 + d059167
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diff --git a/Makefile b/Makefile
@@ -60,6 +60,7 @@ SOURCES=src/MAGEMin.c 							\
 		src/TC_database/SS_xeos_PC_igad.c		\
 		src/TC_database/SS_xeos_PC_um.c			\
 		src/TC_database/SS_xeos_PC_mtl.c		\
+		src/TC_database/SS_xeos_PC_mpe.c		\
 		src/SB_database/SS_xeos_PC_sb11.c		\
 		src/pp_min_function.c 					\
 		src/ss_min_function.c 					\

diff --git a/Project.toml b/Project.toml
@@ -1,7 +1,7 @@
 name = "MAGEMin_C"
 uuid = "e5d170eb-415a-4524-987b-12f1bce1ddab"
 authors = ["Boris Kaus <[email protected]> & Nicolas Riel <[email protected]>"]
-version = "1.5.9"
+version = "1.6.0"
 
 [deps]
 BenchmarkTools = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf"

diff --git a/doc_raw/index.rst b/doc_raw/index.rst
@@ -10,7 +10,7 @@
 
 |
 
-**MAGEMin v1.5.9**
+**MAGEMin v1.6.0**
 ==================
 
 MAGEMin (Mineral Assemblage Gibbs Energy Minimization) is a parallel C library callable from any petrological/geodynamic tool. For a given set of pressure, temperature and bulk-rock composition MAGEMin uses a combination of linear programming, extended Partitioning Gibbs free Energy and gradient-based local minimization to compute the most stable mineral assemblage     

diff --git a/docs/index.html b/docs/index.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.17.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>MAGEMin v1.5.9 &mdash; MAGEMin 2022 documentation</title>
+  <title>MAGEMin v1.6.0 &mdash; MAGEMin 2022 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/custom.css" type="text/css" />
@@ -247,7 +247,7 @@
           <div role="navigation" aria-label="Page navigation">
   <ul class="wy-breadcrumbs">
       <li><a href="#" class="icon icon-home"></a> &raquo;</li>
-      <li><strong>MAGEMin v1.5.9</strong></li>
+      <li><strong>MAGEMin v1.6.0</strong></li>
       <li class="wy-breadcrumbs-aside">
             <a href="_sources/index.rst.txt" rel="nofollow"> View page source</a>
       </li>
@@ -263,7 +263,7 @@
 <div class="line"><br /></div>
 </div>
 <section id="magemin-v1-5-0">
-<h1><strong>MAGEMin v1.5.9</strong><a class="headerlink" href="#magemin-v1-5-0" title="Permalink to this headline"></a></h1>
+<h1><strong>MAGEMin v1.6.0</strong><a class="headerlink" href="#magemin-v1-5-0" title="Permalink to this headline"></a></h1>
 <p>MAGEMin (Mineral Assemblage Gibbs Energy Minimization) is a parallel C library callable from any petrological/geodynamic tool. For a given set of pressure, temperature and bulk-rock composition MAGEMin uses a combination of linear programming, extended Partitioning Gibbs free Energy and gradient-based local minimization to compute the most stable mineral assemblage</p>
 <p>A full description of the minimization approach used in MAGEMin is given in:</p>
 <p>Riel, N., Kaus, B. J. P., Green, E. C. R., &amp; Berlie, N. (2022). MAGEMin, an efficient Gibbs energy minimizer: Application to igneous systems. Geochemistry, Geophysics, Geosystems, 23, e2022GC010427. <a class="reference external" href="https://doi.org/10.1029/2022GC010427">https://doi.org/10.1029/2022GC010427</a></p>

diff --git a/docs/searchindex.js b/docs/searchindex.js
diff --git a/docs/stp.html b/docs/stp.html
@@ -20,7 +20,7 @@
     <link rel="index" title="Index" href="genindex.html" />
     <link rel="search" title="Search" href="search.html" />
     <link rel="next" title="External libraries" href="stp/Linux.html" />
-    <link rel="prev" title="MAGEMin v1.5.9" href="index.html" /> 
+    <link rel="prev" title="MAGEMin v1.6.0" href="index.html" /> 
 </head>
 
 <body class="wy-body-for-nav"> 
@@ -292,7 +292,7 @@ <h1>Optional (developers)<a class="headerlink" href="#optional-developers" title
            </div>
           </div>
           <footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
-        <a href="index.html" class="btn btn-neutral float-left" title="MAGEMin v1.5.9" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
+        <a href="index.html" class="btn btn-neutral float-left" title="MAGEMin v1.6.0" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
         <a href="stp/Linux.html" class="btn btn-neutral float-right" title="External libraries" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
     </div>
 

diff --git a/gen/magemin_library.jl b/gen/magemin_library.jl
@@ -605,6 +605,9 @@ mutable struct global_variables
     limitCaOpx::Cint
     CaOpxLim::Cdouble
     mbCpx::Cint
+    mbIlm::Cint
+    mpSp::Cint
+    mpIlm::Cint
     fluidSpec::Cint
     n_fs_db::Cint
     test::Cint
@@ -658,6 +661,7 @@ mutable struct global_variables
     numPoint::Cint
     global_ite::Cint
     H2O_id::Cint
+    CO2_id::Cint
     S_id::Cint
     Al2O3_id::Cint
     CaO_id::Cint
@@ -1188,6 +1192,7 @@ struct stb_systems
     ph_frac_vol::Ptr{Cdouble}
     ph_type::Ptr{Cint}
     ph_id::Ptr{Cint}
+    ph_id_db::Ptr{Cint}
     SS::Ptr{stb_SS_phase}
     mSS::Ptr{mstb_SS_phase}
     PP::Ptr{stb_PP_phase}
@@ -1319,10 +1324,10 @@ mutable struct metapelite_datasets
     n_ss::Cint
     ox::NTuple{11, NTuple{20, Cchar}}
     PP::NTuple{23, NTuple{20, Cchar}}
-    SS::NTuple{16, NTuple{20, Cchar}}
-    verifyPC::NTuple{16, Cint}
-    n_SS_PC::NTuple{16, Cint}
-    SS_PC_stp::NTuple{16, Cdouble}
+    SS::NTuple{18, NTuple{20, Cchar}}
+    verifyPC::NTuple{18, Cint}
+    n_SS_PC::NTuple{18, Cint}
+    SS_PC_stp::NTuple{18, Cdouble}
     PC_df_add::Cdouble
     solver_switch_T::Cdouble
     min_melt_T::Cdouble
@@ -1345,14 +1350,10 @@ mutable struct metabasite_datasets
     n_ss::Cint
     ox::NTuple{10, NTuple{20, Cchar}}
     PP::NTuple{23, NTuple{20, Cchar}}
-    SS1::NTuple{15, NTuple{20, Cchar}}
-    verifyPC1::NTuple{15, Cint}
-    n_SS_PC1::NTuple{15, Cint}
-    SS_PC_stp1::NTuple{15, Cdouble}
-    SS2::NTuple{15, NTuple{20, Cchar}}
-    verifyPC2::NTuple{15, Cint}
-    n_SS_PC2::NTuple{15, Cint}
-    SS_PC_stp2::NTuple{15, Cdouble}
+    SS::NTuple{17, NTuple{20, Cchar}}
+    verifyPC::NTuple{17, Cint}
+    n_SS_PC::NTuple{17, Cint}
+    SS_PC_stp::NTuple{17, Cdouble}
     PC_df_add::Cdouble
     solver_switch_T::Cdouble
     min_melt_T::Cdouble
@@ -1498,6 +1499,32 @@ end
 
 const mantle_dataset = mantle_datasets
 
+mutable struct metapelite_datasets_ext
+    ds_version::Cint
+    n_ox::Cint
+    n_pp::Cint
+    n_ss::Cint
+    ox::NTuple{13, NTuple{20, Cchar}}
+    PP::NTuple{25, NTuple{20, Cchar}}
+    SS::NTuple{23, NTuple{20, Cchar}}
+    verifyPC::NTuple{23, Cint}
+    n_SS_PC::NTuple{23, Cint}
+    SS_PC_stp::NTuple{23, Cdouble}
+    PC_df_add::Cdouble
+    solver_switch_T::Cdouble
+    min_melt_T::Cdouble
+    inner_PGE_ite::Cdouble
+    max_n_phase::Cdouble
+    max_g_phase::Cdouble
+    max_fac::Cdouble
+    merge_value::Cdouble
+    re_in_n::Cdouble
+    obj_tol::Cdouble
+    metapelite_datasets_ext() = new()
+end
+
+const metapelite_dataset_ext = metapelite_datasets_ext
+
 function global_variable_TC_init(gv, z_b)
     ccall((:global_variable_TC_init, libMAGEMin), global_variable, (global_variable, Ptr{bulk_info}), gv, z_b)
 end
@@ -1514,6 +1541,10 @@ function get_bulk_mantle(gv)
     ccall((:get_bulk_mantle, libMAGEMin), global_variable, (global_variable,), gv)
 end
 
+function get_bulk_metapelite_ext(gv)
+    ccall((:get_bulk_metapelite_ext, libMAGEMin), global_variable, (global_variable,), gv)
+end
+
 mutable struct stx11_datasets
     ds_version::Cint
     n_ox::Cint
@@ -1654,6 +1685,10 @@ function TC_SS_init_um_ext(SS_init, gv)
     ccall((:TC_SS_init_um_ext, libMAGEMin), Cvoid, (Ptr{SS_init_type}, global_variable), SS_init, gv)
 end
 
+function TC_SS_init_mp_ext(SS_init, gv)
+    ccall((:TC_SS_init_mp_ext, libMAGEMin), Cvoid, (Ptr{SS_init_type}, global_variable), SS_init, gv)
+end
+
 function TC_SS_init_mtl(SS_init, gv)
     ccall((:TC_SS_init_mtl, libMAGEMin), Cvoid, (Ptr{SS_init_type}, global_variable), SS_init, gv)
 end
@@ -1690,6 +1725,10 @@ function G_SS_mtl_EM_function(gv, SS_ref_db, EM_dataset, z_b, name)
     ccall((:G_SS_mtl_EM_function, libMAGEMin), SS_ref, (global_variable, SS_ref, Cint, bulk_info, Ptr{Cchar}), gv, SS_ref_db, EM_dataset, z_b, name)
 end
 
+function G_SS_mpe_EM_function(gv, SS_ref_db, EM_dataset, z_b, name)
+    ccall((:G_SS_mpe_EM_function, libMAGEMin), SS_ref, (global_variable, SS_ref, Cint, bulk_info, Ptr{Cchar}), gv, SS_ref_db, EM_dataset, z_b, name)
+end
+
 function TC_mb_objective_init_function(SS_objective, gv)
     ccall((:TC_mb_objective_init_function, libMAGEMin), Cvoid, (Ptr{obj_type}, global_variable), SS_objective, gv)
 end
@@ -1718,6 +1757,10 @@ function TC_mtl_objective_init_function(SS_objective, gv)
     ccall((:TC_mtl_objective_init_function, libMAGEMin), Cvoid, (Ptr{obj_type}, global_variable), SS_objective, gv)
 end
 
+function TC_mpe_objective_init_function(SS_objective, gv)
+    ccall((:TC_mpe_objective_init_function, libMAGEMin), Cvoid, (Ptr{obj_type}, global_variable), SS_objective, gv)
+end
+
 function TC_SS_objective_init_function(SS_objective, gv)
     ccall((:TC_SS_objective_init_function, libMAGEMin), Cvoid, (Ptr{obj_type}, global_variable), SS_objective, gv)
 end
@@ -2097,6 +2140,98 @@ function obj_mtl_hpx(n, x, grad, SS_ref_db)
     ccall((:obj_mtl_hpx, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
 end
 
+function obj_mpe_liq(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_liq, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_fsp(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_fsp, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_bi(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_bi, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_g(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_g, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_ep(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_ep, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_ma(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_ma, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_mu(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_mu, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_opx(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_opx, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_sa(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_sa, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_cd(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_cd, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_st(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_st, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_chl(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_chl, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_ctd(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_ctd, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_sp(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_sp, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_ilm(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_ilm, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_ilmm(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_ilmm, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_mt(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_mt, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_fl(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_fl, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_occm(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_occm, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_dio(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_dio, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_aug(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_aug, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_hb(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_hb, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
+function obj_mpe_po(n, x, grad, SS_ref_db)
+    ccall((:obj_mpe_po, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
+end
+
 function obj_aq17(n, x, grad, SS_ref_db)
     ccall((:obj_aq17, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db)
 end
@@ -2133,6 +2268,10 @@ function TC_mtl_PC_init(PC_read, gv)
     ccall((:TC_mtl_PC_init, libMAGEMin), Cvoid, (Ptr{PC_type}, global_variable), PC_read, gv)
 end
 
+function TC_mpe_PC_init(PC_read, gv)
+    ccall((:TC_mpe_PC_init, libMAGEMin), Cvoid, (Ptr{PC_type}, global_variable), PC_read, gv)
+end
+
 # typedef SS_ref ( * NLopt_type ) ( global_variable gv , SS_ref SS_ref_db )
 const NLopt_type = Ptr{Cvoid}
 
@@ -2168,6 +2307,10 @@ function TC_NLopt_opt_init(NLopt_opt, gv)
     ccall((:TC_NLopt_opt_init, libMAGEMin), Cvoid, (Ptr{NLopt_type}, global_variable), NLopt_opt, gv)
 end
 
+function TC_mpe_NLopt_opt_init(NLopt_opt, gv)
+    ccall((:TC_mpe_NLopt_opt_init, libMAGEMin), Cvoid, (Ptr{NLopt_type}, global_variable), NLopt_opt, gv)
+end
+
 function NLopt_opt_ig_spn_function(gv, SS_ref_db)
     ccall((:NLopt_opt_ig_spn_function, libMAGEMin), SS_ref, (global_variable, SS_ref), gv, SS_ref_db)
 end
@@ -2204,6 +2347,10 @@ function SS_mtl_pc_init_function(SS_pc_xeos, iss, name)
     ccall((:SS_mtl_pc_init_function, libMAGEMin), Cvoid, (Ptr{PC_ref}, Cint, Ptr{Cchar}), SS_pc_xeos, iss, name)
 end
 
+function SS_mpe_pc_init_function(SS_pc_xeos, iss, name)
+    ccall((:SS_mpe_pc_init_function, libMAGEMin), Cvoid, (Ptr{PC_ref}, Cint, Ptr{Cchar}), SS_pc_xeos, iss, name)
+end
+
 function SB_SS_init(SS_init, gv)
     ccall((:SB_SS_init, libMAGEMin), Cvoid, (Ptr{SS_init_type}, global_variable), SS_init, gv)
 end