WIP refactor TC API

src/Thermochimica-cxx.C

@@ -14,7 +14,15 @@ namespace Thermochimica
     TCAPI_thermochimica();
   }
 
-  void setThermoFilename(const std::string &filename)
+  void thermochimicaSolver()
+  {
+    TCAPI_thermochimicaSolver();
+  }
+
+  void
+
+      void
+      setThermoFilename(const std::string &filename)
   {
     TCAPI_setThermoFilename(filename.c_str(), filename.length());
   }
@@ -75,7 +83,7 @@ namespace Thermochimica
 
   void parseThermoFile()
   {
-    TCAPI_sSParseCSDataFile();
+    TCAPI_parseCSDataFile();
   }
 
   void setPrintResultsMode(int mode)
@@ -225,6 +233,14 @@ namespace Thermochimica
     return potential;
   }
 
+  // std::pair<double, int> getElementPotential(const int elementID)
+  // {
+  //   double potential;
+  //   int info;
+  //   TCAPI_getElementPotential(&elementID, &potential, &info);
+  //   return {potential, info};
+  // }
+
   double getElementFraction(int atomicNumber)
   {
     double fraction;

src/Thermochimica-cxx.h

@@ -9,6 +9,7 @@ namespace Thermochimica
 {
 
   void thermochimica();
+  void thermochimicaSolver();
   void setThermoFilename(const std::string &filename);
   void setUnitTemperature(const std::string &tunit);
   void setUnitPressure(const std::string &punit);

src/Thermochimica.f90

@@ -416,31 +416,12 @@
     !
 !-------------------------------------------------------------------------------
 
-
-subroutine Thermochimica
-
+subroutine ThermochimicaSolver
     USE ModuleThermoIO
     USE ModuleThermo
 
     implicit none
 
-    ! Check the input variables:
-    if (INFOThermo == 0) call CheckThermoInput
-
-    ! Initialize Thermochimica:
-    if (INFOThermo == 0) call InitThermo
-
-    ! Check that the system in the data-file is consistent with the input data
-    ! variables:
-    if (INFOThermo == 0) call CheckSystem
-
-    ! Compute thermodynamic data using the parameters from the specified
-    ! ChemSage data-file:
-    if (INFOThermo == 0) call CompThermoData
-
-    ! Check the thermodynamic database to ensure that it is appropriate:
-    if (INFOThermo == 0) call CheckThermoData
-
     ! Check is load is requested and data available:
     lReinitLoaded = .FALSE.
     if ((INFOThermo == 0) .AND. lReinitRequested .AND. lReinitAvailable) call LoadReinitData
@@ -474,4 +455,34 @@ subroutine Thermochimica
 
     return
 
+end subroutine ThermochimicaSolver
+
+subroutine Thermochimica
+
+    USE ModuleThermoIO
+    USE ModuleThermo
+
+    implicit none
+
+    ! Check the input variables:
+    if (INFOThermo == 0) call CheckThermoInput
+
+    ! Initialize Thermochimica:
+    if (INFOThermo == 0) call InitThermo
+
+    ! Check that the system in the data-file is consistent with the input data
+    ! variables:
+    if (INFOThermo == 0) call CheckSystem
+
+    ! Compute thermodynamic data using the parameters from the specified
+    ! ChemSage data-file:
+    if (INFOThermo == 0) call CompThermoData
+
+    ! Check the thermodynamic database to ensure that it is appropriate:
+    if (INFOThermo == 0) call CheckThermoData
+
+    call ThermochimicaSolver
+
+    return
+
 end subroutine Thermochimica

src/Thermochimica.h

@@ -36,8 +36,9 @@ extern "C"
   void TCAPI_setTemperaturePressure(double *, double *);
   void TCAPI_checkInfoThermo(int *);
 
-  void TCAPI_sSParseCSDataFile();
+  void TCAPI_parseCSDataFile();
   void TCAPI_thermochimica();
+  void TCAPI_thermochimicaSolver();
 
   void TCAPI_solPhaseParse(int *, double *);
 

src/api/CouplingUtilitiesISO_C.f90

@@ -411,7 +411,7 @@ subroutine SolPhaseParseISO(iElem, dMolSum) &
 end subroutine SolPhaseParseISO
 
 subroutine SSParseCSDataFileISO() &
-    bind(C, name="TCAPI_sSParseCSDataFile")
+    bind(C, name="TCAPI_parseCSDataFile")
 
     USE,INTRINSIC :: ISO_C_BINDING
 
@@ -436,6 +436,19 @@ subroutine ThermochimicaISO() &
 
 end subroutine ThermochimicaISO
 
+subroutine ThermochimicaSolver() &
+    bind(C, name="TCAPI_thermochimicaSolver")
+
+    USE,INTRINSIC :: ISO_C_BINDING
+
+    implicit none
+
+    call ThermochimicaSolver()
+
+    return
+
+end subroutine ThermochimicaSolver
+
 subroutine getMolFractionISO(i, value, ierr) &
     bind(C, name="TCAPI_getMolFraction")