Merge branch 'master' into APIUtils

ORNL-CEES · Jun 29, 2023 · b3827ef · b3827ef
2 parents 9ac6e78 + 3ca57bf
commit b3827ef
Show file tree

Hide file tree

Showing 7 changed files with 24 additions and 11 deletions.
diff --git a/src/Thermochimica-cxx.C b/src/Thermochimica-cxx.C
@@ -130,6 +130,7 @@ namespace Thermochimica
   }
 
   // utilitiy functions for consistency check / database record
+
   std::size_t getNumberElementsDatabase()
   {
     int n_elements;
@@ -169,6 +170,7 @@ namespace Thermochimica
   std::vector<std::string> getPhaseNamesSystem()
   {
     auto [n_soln_phases, n_cond_phases] = getNumberPhasesSystem();
+
     auto n_phases = n_soln_phases + n_cond_phases;
 
     std::vector<std::string> phase_names(n_phases);
@@ -186,6 +188,7 @@ namespace Thermochimica
     std::vector<int> n_sp(n_soln_phases);
     std::vector<std::size_t> n_species(n_soln_phases);
     TCAPI_getNumberSpeciesSystem(n_sp.data());
+
     for (std::size_t i = 0; i < n_soln_phases; ++i)
       n_species[i] = (std::size_t)n_sp[i];
 
@@ -205,10 +208,12 @@ namespace Thermochimica
   std::vector<std::vector<std::string>> getSpeciesSystem()
   {
     auto [n_soln_phases, n_cond_phases] = getNumberPhasesSystem();
+
     (void)n_cond_phases;
     std::vector<std::vector<std::string>> species(n_soln_phases);
 
     for (std::size_t i = 0; i < n_soln_phases; ++i)
+
       species[i] = getSpeciesInPhase(i);
 
     return species;
@@ -231,10 +236,12 @@ namespace Thermochimica
     else
       n_species_phase = phase_index == 0 ? n_species[phase_index] : n_species[phase_index] - n_species[phase_index - 1];
 
+
     std::vector<std::string> species(n_species_phase);
 
     for (std::size_t i = 0; i < n_species_phase; ++i)
     {
+
       if (is_mqm)
       {
         index = i + 1;

diff --git a/src/Thermochimica-cxx.h b/src/Thermochimica-cxx.h
@@ -33,6 +33,7 @@ namespace Thermochimica
   void resetThermoAll();
 
   // utilitiy functions for consistency check / database record
+
   std::size_t getNumberElementsDatabase();
   std::vector<std::string> getElementsDatabase();
   std::string getElementAtIndex(int element_index);

diff --git a/src/Thermochimica.h b/src/Thermochimica.h
@@ -56,6 +56,7 @@ extern "C"
   void TCAPI_getNumberPhasesSystem(int *, int *);
   char *TCAPI_getPhaseNameAtIndex(int *, int *);
   void TCAPI_getNumberSpeciesSystem(int *);
+
   char *TCAPI_getSpeciesAtIndex(int *, int *);
 
   void TCAPI_resetInfoThermo();

diff --git a/src/api/CouplingUtilities.f90 b/src/api/CouplingUtilities.f90
@@ -203,9 +203,9 @@ subroutine SetElementMass(iAtom, dMass)
 
 end subroutine SetElementMass
 
+
 subroutine GetNumberPhasesSystem(iNumSolnPhases, iNumConPhases)
 
-  ! USE ModuleParseCS, ONLY: nSpeciesCS, nSpeciesPhaseCS, nSolnPhasesSysCS
   USE ModuleThermo, ONLY: nSolnPhasesSys, nConPhasesSys
 
   implicit none

diff --git a/src/api/CouplingUtilitiesISO_C.f90 b/src/api/CouplingUtilitiesISO_C.f90
@@ -286,6 +286,7 @@ subroutine ResetThermoAllISO() &
 
 end subroutine ResetThermoAllISO
 
+
 subroutine GetNumberPhasesSystemISO(iSolnPhases, iConPhases) &
     bind(C, name="TCAPI_getNumberPhasesSystem")
 
@@ -305,6 +306,7 @@ function GetPhaseNameAtIndexISO(phase_index, phase_name_len) &
     bind(C, name='TCAPI_getPhaseNameAtIndex')
 
     USE, INTRINSIC :: ISO_C_BINDING
+
     USE ModuleThermo
 
     implicit none
@@ -341,6 +343,7 @@ subroutine GetNumberSpeciesSystemISO(nSpeciesDB) &
 
 end subroutine GetNumberSpeciesSystemISO
 
+
 function GetSpeciesAtIndexISO(index, len) &
     bind(C, name='TCAPI_getSpeciesAtIndex')
 
@@ -356,6 +359,7 @@ function GetSpeciesAtIndexISO(index, len) &
     GetSpeciesAtIndexISO = c_loc(cSpeciesName(index))
     len = len_trim(cSpeciesName(index))
 
+
     return
 
 end function GetSpeciesAtIndexISO

diff --git a/src/gem/Subminimization.f90 b/src/gem/Subminimization.f90
@@ -542,7 +542,7 @@ subroutine SubMinLineSearch(iSolnPhaseIndex)
     implicit none
 
     integer :: i, j, k, iSolnPhaseIndex
-    real(8) :: dStepLength, dTemp, dMaxChange
+    real(8) :: dStepLength, dTemp, dMaxChange, dChange
 
     ! Initialize variables:
     dStepLength = 1D0
@@ -575,9 +575,15 @@ subroutine SubMinLineSearch(iSolnPhaseIndex)
         ! Absolute species index:
         i = iFirst + j - 1
         ! Apply step length:
-        dMolFraction(i) = dMolFraction(i) + dStepLength * dRHS(j)
+        dChange = dStepLength * dRHS(j)
+        if (dMolFraction(i) + dChange > 1D0) then
+            dChange = 1D0 - dMolFraction(i)
+        end if
+        dMolFraction(i) = dMolFraction(i) + dChange
         ! Store maximum change to the mole fraction:
-        dTemp = DMAX1(dTemp, DABS(dRHS(j)))
+        if (dChange > dTemp) then
+            dTemp = dChange
+        end if
     end do
 
     ! Iterate to satisfy Wolfe conditions:

diff --git a/src/postprocess/PostProcessThermo.f90 b/src/postprocess/PostProcessThermo.f90
@@ -44,13 +44,7 @@ subroutine PostProcessThermo
 
     ! Multiply the number of moles of all phases by the normalizing constant:
     dNormalizeInput = 1D0 / dNormalizeInput
-    ! print *, "========================= Moles Element ========================= "
-    ! print *, dMolesElement
-    ! print *, "========================= Normalize Input ========================= "
-    ! print *, dNormalizeInput
-    ! print *, "========================= Mass Scale ========================= "
-    ! print *, dMassScale
-    ! print *, "    "
+
     dMolesPhase     = dMolesPhase   * dNormalizeInput * dMassScale
     dMolesElement   = dMolesElement * dNormalizeInput * dMassScale
     dMolesSpecies   = dMolesSpecies * dNormalizeInput * dMassScale