Bugfix for using from GEMSGUI

GEMS3K/gems3k_version.h

@@ -1,7 +1,7 @@
 #pragma once
 
 #define GEMS3K_VERSION "4.4.4"
-#define GEMS3K_VERSION_HASH "0995d4c"
+#define GEMS3K_VERSION_HASH "b57199a"
 #define GEMS3K_GIT_BRANCH "master"
 #define GEMS3K_ChemicalFun "0.1.13"
 #define GEMS3K_ThermoFun "0.5.4"

GEMS3K/node.cpp

@@ -56,9 +56,12 @@ TNode::TNode()
 {
     std::call_once(once_flag, [](){
         // Thread-safe one-time operation
+    if(!ipmlog_file) {
         ipmlog_file = spdlog::rotating_logger_mt("ipmlog", GemsSettings::with_directory("ipmlog.txt"),
                                                  GemsSettings::log_file_size,
                                                  GemsSettings::log_file_count);
+
+    }
     });
     CSD = NULL;
     CNode = NULL;

GEMS3K/node_copy.cpp

@@ -619,6 +619,13 @@ bool TNode::load_all_thermodynamic_from_thermo( double TK, double PPa )
         pmm->FRT = F_CONSTANT/pmm->RT;
         pmm->lnP = log( P );
 
+#ifdef  USE_THERMO_LOG
+        std::fstream f_log;
+        if(GemsSettings::log_thermodynamic) {
+            f_log.open(GemsSettings::with_directory("thermodynamic-log.csv"), std::ios::out/*|std::ios::app*/);
+            f_log << "\n Calc ThermoEngine;T;" << TK << ";P;" << PPa << "\n";
+        }
+#endif
         if( CSD->ccPH[0] == PH_AQUEL )
         {
             std::string h2o_key = dCH->DCNL[pmm->LO];
@@ -656,26 +663,23 @@ bool TNode::load_all_thermodynamic_from_thermo( double TK, double PPa )
             pmm->epsWg[3] = water_gas_electro.epsilonP.val;
             pmm->denWg[4] = water_gas_props.densityPP.val/1e3;
             pmm->epsWg[4] = water_gas_electro.epsilonPP.val;
-        }
 #ifdef  USE_THERMO_LOG
-        std::fstream f_log;
-        if(GemsSettings::log_thermodynamic) {
-            f_log.open(GemsSettings::with_directory("thermodynamic-log.csv"), std::ios::out/*|std::ios::app*/ );
-            f_log << "\nCalc ThermoEngine;T;" << TK << ";P;" << PPa << "\n";
-            f_log << "denW";
-            for( jj=0; jj<5; jj++)
-                f_log << ";" << floating_point_to_string(pmm->denW[jj]);
-            f_log << "\nepsW";
-            for( jj=0; jj<5; jj++)
-                f_log << ";" << floating_point_to_string(pmm->epsW[jj]);
-            f_log << "\ndenWg";
-            for( jj=0; jj<5; jj++)
-                f_log << ";" << floating_point_to_string(pmm->denWg[jj]);
-            f_log << "\nepsWg";
-            for( jj=0; jj<5; jj++)
-                f_log << ";" << floating_point_to_string(pmm->epsWg[jj]);
-        }
+            if(GemsSettings::log_thermodynamic) {
+                f_log << "denW";
+                for( jj=0; jj<5; jj++)
+                    f_log << ";" << floating_point_to_string(pmm->denW[jj]);
+                f_log << "\nepsW";
+                for( jj=0; jj<5; jj++)
+                    f_log << ";" << floating_point_to_string(pmm->epsW[jj]);
+                f_log << "\ndenWg";
+                for( jj=0; jj<5; jj++)
+                    f_log << ";" << floating_point_to_string(pmm->denWg[jj]);
+                f_log << "\nepsWg";
+                for( jj=0; jj<5; jj++)
+                    f_log << ";" << floating_point_to_string(pmm->epsWg[jj]);
+            }
 #endif
+        }
 
         for( k=0; k<pmm->FI; k++ )
         {

GEMS3K/s_solmod.cpp

@@ -67,6 +67,9 @@ TSolMod::TSolMod( SolutionData *sd ):
     aIPx = sd->arIPx;   // Direct access to index list and parameter coeff arrays!
     aIPc = sd->arIPc;
     aIP = new double[NPar];
+    for(int ii=0; ii<NPar; ii++ )
+        aIP[ii] = 0.0;
+
     aGEX = sd->arGEX;   // Reciprocal energies, Darken terms, pure fugacities of DC (corr. to TP)
     aPparc = sd->arPparc; // Partial pressures NComp
     aMoiSN = sd->arMoiSN; // End member moiety- site multiplicity number tables NComp x NSub x NMoi

GEMS3K/s_solmod2.cpp

@@ -1219,11 +1219,14 @@ long int TCGFcalc::CGActivCoefPT( double *X,double *param, double *act,
 {
     double *xtmp,*Fx;
     double P = Pbar1/10.;
-    std::shared_ptr<double> xtmp_mem = std::make_shared<double>(NN); // new double [NN];
-    std::shared_ptr<double> Fx_mem = std::make_shared<double>(NN); // new double [NN];
+    // std::shared_ptr<double> xtmp_mem = std::make_shared<double>(NN); // new double [NN];
+    // std::shared_ptr<double> Fx_mem = std::make_shared<double>(NN); // new double [NN];
 
-    xtmp = xtmp_mem.get();
-    Fx = Fx_mem.get();
+    // xtmp = xtmp_mem.get();
+    // Fx = Fx_mem.get();
+
+    xtmp = new double [NN];
+    Fx = new double [NN];
 
 	if(!paar)
 		paar = new  EOSPARAM(X, param, NN);
@@ -1241,8 +1244,11 @@ long int TCGFcalc::CGActivCoefPT( double *X,double *param, double *act,
 
 	ro = ROTOTALMIX(P,T,paar);
 
-	if( ro < 0.0 )  // Too low pressure, no corrections will be done
-		return ( -1 );
+    if( ro < 0.0 ) {  // Too low pressure, no corrections will be done
+        delete[]xtmp;
+        delete[]Fx;
+        return ( -1 );
+    }
 
 	Z = P/(R*T*ro);
 	F0 = FTOTALMIX(T,ro,paar);
@@ -1283,8 +1289,8 @@ long int TCGFcalc::CGActivCoefPT( double *X,double *param, double *act,
 
 	// GMix+=F0 + ax;
 	// MLPutRealList(stdlink,act,paar.NCmp());
-    //delete[]xtmp;
-    //delete[]Fx;
+    delete[]xtmp;
+    delete[]Fx;
 	roro = ro;  // added, 21.06.2008 (TW)
 
 	return 0;  // changed, 21.06.2008 (TW)
@@ -1606,7 +1612,7 @@ double TCGFcalc::DENSITY( double *X, double *param, unsigned long NN, double Pba
 
 	delete [] xtmp;
 	if( ro < 0. )
-		Error( ""," Error - density cannot be found at this T,P" );
+		Error( "","CG fluid: Error - density cannot be found at this T,P" );
 	return ro;
 }
 
@@ -2160,7 +2166,7 @@ double TCGFcalc::ROTOTALMIX( double P,double TT,EOSPARAM* param )
 
      if ( i==FIRSTSEED || i==0 )
      {
-         solmod_logger->error("Input pressure is too high!\n");
+         solmod_logger->error("CG fluid: Input pressure is too high!\n");
          // exit(1);
          return (-1.0);
      }

tools/CMakeLists.txt

@@ -7,7 +7,8 @@ find_package(Threads REQUIRED)
 
 set(Tools
        kva2json
-       thread_test )
+       thread_test
+       thermofun_test)
 
 foreach (toolName ${Tools})
 

tools/kva2json.pro

@@ -9,7 +9,7 @@ VERSION = 3.4.6
 CONFIG -= qt
 CONFIG += warn_on
 CONFIG += thread console
-CONFIG += c++17
+CONFIG += c++20
 #CONFIG += sanitaze sanitaze_thread
 
 #DEFINES += NO_NODEARRAYLEVEL
@@ -61,5 +61,5 @@ include($$GEMS3K_CPP/gems3k.pri)
 
 HEADERS   +=   args_tool.h
 SOURCES   +=   kva2json.cpp
-
+#SOURCES   +=   thermofun_test.cpp
 #SOURCES   +=   thread_test.cpp

tools/thermofun_test.cpp

@@ -0,0 +1,93 @@
+#ifdef OVERFLOW_EXCEPT
+#ifdef __linux__
+#include <cfenv>
+#elif _MSC_VER
+#include <float.h>
+#else
+#include <cfenv>
+#endif
+#endif
+
+#include <iostream>
+#include "ThermoFun/ThermoFun.h"
+#include "v_detail.h"
+
+bool load_thermodynamic(ThermoFun::ThermoEngine* thermo_engine, double TK, double PPa);
+
+int main( int argc, char* argv[] )
+{
+
+#if  defined(OVERFLOW_EXCEPT)
+#ifdef __linux__
+    feenableexcept (FE_DIVBYZERO|FE_OVERFLOW|FE_UNDERFLOW);
+#elif _MSC_VER
+    _clearfp();
+    _controlfp(_controlfp(0, 0) & ~(_EM_INVALID | _EM_ZERODIVIDE | _EM_OVERFLOW),
+               _MCW_EM);
+#else
+
+#endif
+#endif
+    try {
+
+        std::string thermo_file = "UOx_jsonfun/UOx-fun.json";
+
+        std::unique_ptr<ThermoFun::ThermoEngine> thermo_engine;
+        thermo_engine.reset(new ThermoFun::ThermoEngine(thermo_file));
+
+        std::cout << "\n 1 ";
+        load_thermodynamic(thermo_engine.get(), 298.15, 100000);
+
+        std::cout << "\n 2 ";
+        load_thermodynamic(thermo_engine.get(), 298.15, 100000);
+
+        std::cout << "\n 3 ";
+        load_thermodynamic(thermo_engine.get(), 298.15, 100000);
+        std::cout << std::endl;
+        return 0;
+    }
+    catch(std::exception& e)
+    {
+        std::cout  << "std::exception: " << e.what() << std::endl;
+    }
+    catch(...)
+    {
+        std::cout  << "unknown exception" << std::endl;
+    }
+    return -1;
+}
+
+bool load_thermodynamic(ThermoFun::ThermoEngine* thermo_engine, double TK, double PPa)
+{
+    if(!thermo_engine) {
+        return false;
+    }
+    try {
+        std::cout << "\nCalc ThermoEngine T: " << TK <<"  P: " << PPa;
+
+        double G0, Vol, S0, H0, Cp0;
+        double funT = TK, funP=PPa;  // T in K, P in Pa
+
+        std::vector<std::string> subst_list = {"O(g)", "O2(g)", "O3(g)"};
+        //std::vector<std::string> subst_list = thermo_engine->database().getSubstancesList();
+
+        for(const auto& symbol: subst_list)  {
+            auto propAl = thermo_engine->thermoPropertiesSubstance(funT, funP, symbol);
+
+            G0 = propAl.gibbs_energy.val;
+            Vol= propAl.volume.val*10;
+            S0 = propAl.entropy.val;
+            H0 = propAl.enthalpy.val;
+            Cp0 = propAl.heat_capacity_cp.val;
+
+            std::cout << "\n" << symbol << ";" << floating_point_to_string(G0)
+                      << ";" << floating_point_to_string(Vol) << ";" << floating_point_to_string(S0)
+                      << ";" << floating_point_to_string(H0) << ";" << floating_point_to_string(Cp0);
+        }
+    }
+    catch(const std::runtime_error& exception)   {
+        std::cout << "\nThermoEngine error: " << exception.what();
+    }
+    return true;
+}
+