Changed behaviour with setPT()

CMakeLists.txt

@@ -2,10 +2,10 @@
 cmake_minimum_required(VERSION 3.16...4.2)
 
 # Set the name of the project
-project(xGEMS VERSION 2.0.2 LANGUAGES CXX)
+project(xGEMS VERSION 2.1.0 LANGUAGES CXX)
 
 set(CMAKE_EXPORT_COMPILE_COMMANDS ON)
-set(CMAKE_CXX_STANDARD 17)
+set(CMAKE_CXX_STANDARD 20)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 set(CMAKE_MACOSX_RPATH ON)
 
@@ -23,8 +23,8 @@ include(CondaAware)
 
 # Set the version of the project
 set(XGEMS_VERSION_MAJOR "2")
-set(XGEMS_VERSION_MINOR "0")
-set(XGEMS_VERSION_MICRO "2")
+set(XGEMS_VERSION_MINOR "1")
+set(XGEMS_VERSION_MICRO "0")
 set(XGEMS_VERSION "${XGEMS_VERSION_MAJOR}.${XGEMS_VERSION_MINOR}.${XGEMS_VERSION_MICRO}")
 
 # Set the output directories of the built libraries and binaries

demos/demo.pro

@@ -19,7 +19,7 @@ DEFINES += USE_THERMOFUN
 DEFINES += USE_THERMO_LOG
 #DEFINES += OVERFLOW_EXCEPT  #compile with nan inf exceptions
 
-#GEMS3K_CPP = ../../standalone/GEMS3K
+#GEMS3K_CPP = ../../GEMS3K/GEMS3K
 #GEMS3K_H   = $$GEMS3K_CPP
 #DEPENDPATH += $$GEMS3K_H
 #INCLUDEPATH += $$GEMS3K_H

demos/demo1-dict.cpp

@@ -19,20 +19,92 @@
 #include <fstream>
 #include <sstream>
 #include <string>
-using namespace std;
 
 // xGEMS includes
 #include "xGEMS/ChemicalEngineMaps.hpp"
+#include <xGEMS/ChemicalEngine.hpp>
 
-void print_map(const std::string title, const xGEMS::ValuesMap& data)
+template <class T>
+void print_map(const std::string title, const std::map<std::string, T>& data)
 {
     std::cout << "\n" << title << std::endl;
     for(const auto& sp: data) {
         std::cout<< sp.first << ":" << sp.second << std::endl;
     }
 }
+static void demo_dict();
+static void demo_warnings_map();
+static void demo_warnings();
+
 
 int main(int argc, char **argv)
+{
+    //demo_dict();
+    //demo_warnings_map();
+    demo_warnings();
+    return 0;
+}
+
+void demo_warnings_map()
+{
+
+    auto engine = xGEMS::ChemicalEngineMaps("resources/solvus2/series1-dat.lst");
+    std::cout << engine.equilibrate() << std::endl;
+
+    print_map("engine.species_molar_mass()", engine.species_molar_mass());
+
+    print_map("engine.element_molar_masses()", engine.element_molar_masses());
+
+    print_map("engine.phases_moles()", engine.phases_moles());
+
+}
+
+void demo_warnings()
+{
+
+    xGEMS::ChemicalEngine engine("resources/solvus2/series1-dat.lst");
+
+    auto T = engine.temperature();
+    auto P = engine.pressure();
+    auto b = engine.elementAmounts();
+    engine.equilibrate(T, P, b);
+
+    // Test setPT
+    bool no_error = engine.setPT(101325, 298.15);
+    std::cout << (no_error ? "PT set correctly" : "PT error") << std::endl;
+    no_error = engine.setPT(50000000, 673.15);
+    std::cout << (no_error ? "PT set correctly" : "PT error") << std::endl;
+
+    //Test long names
+    auto ispecies1 = engine.indexSpecies("Anorthite_long_substance_name");
+    auto ispecies2 = engine.indexSpecies("Anorthite_long_substance_name", "Plagioclase");
+    auto ispecies3 = engine.indexSpecies("Anorthite");
+    std::cout << ispecies1 << " " << ispecies2 << " " <<ispecies3 << std::endl;
+    std::cout << engine.speciesName(ispecies1) << " " << engine.speciesName(ispecies2) << " " <<engine.speciesName(ispecies3) << std::endl;
+
+    auto iphase1= engine.indexPhase("Kaolinite_long_phase_name");
+    std::cout << iphase1 << " " << engine.phaseName(iphase1) << std::endl;
+    auto iphase2= engine.indexPhase("Kaolinite");
+    std::cout << iphase2 << " " << engine.phaseName(iphase2) << std::endl;
+
+    //indexSpecies dependen on phase optional
+    std::cout << engine.speciesAmount(ispecies1) << " " << engine.speciesAmount(ispecies2) << std::endl;
+    engine.setSpeciesAmount("Anorthite_long_substance_name", 10);
+    engine.setSpeciesAmount("Anorthite_long_substance_name", 20, "Plagioclase");
+    std::cout << engine.speciesAmount(ispecies1) << " " << engine.speciesAmount(ispecies2) << std::endl;
+
+    print_map("Albite indexes", engine.indexSpeciesMap("Albite"));
+    print_map("Quartz indexes", engine.indexSpeciesMap("Quartz"));
+
+    // warning messages required
+    std::cout << engine.phaseSpecificVolume(2) << std::endl;
+    std::cout << engine.phaseSpecificVolume(30) << std::endl;
+    std::cout << engine.phaseSpecificVolume(-1) << std::endl;
+
+}
+
+
+void demo_dict()
 {
     auto engine = xGEMS::ChemicalEngineMaps("resources/CalciteBC/CalciteBC-dat.lst");
 

demos/demo2.py

@@ -0,0 +1,61 @@
+# xGEMS is a C++ and Python library for thermodynamic modeling by Gibbs energy minimization
+#
+# Copyright (C) 2018 Allan Leal, Dmitrii Kulik
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program 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 General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program. If not, see <http://www.gnu.org/licenses/>.
+
+from xgems import *
+from numpy import *
+
+#connect all loggers
+update_loggers(True, "test_demo1.log", 3)
+
+engine = ChemicalEngine("resources/solvus2/series1-dat.lst")
+
+T = engine.temperature()
+P = engine.pressure()
+b = engine.elementAmounts()
+
+engine.equilibrate(T, P, b)
+
+# SetPT test
+print("setPT(101325, 298.15)",  engine.setPT(101325, 298.15) )
+print("setPT(50000000, 673.15)",  engine.setPT(50000000, 673.15) )
+
+# long names
+ispecies1 = engine.indexSpecies("Anorthite_long_substance_name")
+ispecies2 = engine.indexSpecies("Anorthite_long_substance_name", "Plagioclase")
+ispecies3 = engine.indexSpecies("Anorthite")
+print(ispecies1, " ",ispecies2, " ",ispecies3, " ")
+
+print(engine.speciesName(ispecies1), " ", engine.speciesName(ispecies2), " ",engine.speciesName(ispecies3))
+
+iphase1= engine.indexPhase("Kaolinite_long_phase_name");
+print(iphase1, " ", engine.phaseName(iphase1))
+iphase2= engine.indexPhase("Kaolinite");
+print(iphase2, " ", engine.phaseName(iphase2))
+
+#indexSpecies dependen on phase optional
+print(engine.speciesAmount(ispecies1), " ", engine.speciesAmount(ispecies2))
+engine.setSpeciesAmount("Anorthite_long_substance_name", 10)
+engine.setSpeciesAmount("Anorthite_long_substance_name", 20, "Plagioclase")
+print(engine.speciesAmount(ispecies1), " ", engine.speciesAmount(ispecies2))
+
+print("Albite indexes\n", engine.indexSpeciesMap("Albite"))
+print("Quartz indexes\n", engine.indexSpeciesMap("Quartz"))
+
+# warning messages required
+print(engine.phaseSpecificVolume(2))
+print(engine.phaseSpecificVolume(30))
+print(engine.phaseSpecificVolume(-1))

demos/resources/solvus2/series1-dat.lst

@@ -0,0 +1 @@
+-j "series1-dch.json" "series1-ipm.json"  "series1-dbr-0-0000.json"