Incremental update to get vcs_volPhase to use setState and stateCalc

concepts.

Cantera/src/equil/vcs_VolPhase.cpp

@@ -53,7 +53,7 @@ namespace VCSnonideal {
     m_VCS_UnitsFormat(VCS_UNITS_MKS),
     m_useCanteraCalls(false),
     TP_ptr(0),
-    TMoles(0.0),
+    v_totalMoles(0.0),
     m_totalVol(0.0),
     m_vcsStateStatus(VCS_STATECALC_OLD),
     m_phi(0.0),
@@ -114,7 +114,7 @@ namespace VCSnonideal {
     m_VCS_UnitsFormat(b.m_VCS_UnitsFormat),
     m_useCanteraCalls(b.m_useCanteraCalls),
     TP_ptr(b.TP_ptr),
-    TMoles(b.TMoles),
+    v_totalMoles(b.v_totalMoles),
     m_phiVarIndex(-1),
     m_totalVol(b.m_totalVol),
     m_vcsStateStatus(VCS_STATECALC_OLD),
@@ -217,7 +217,7 @@ namespace VCSnonideal {
        *  have to be looked into.
        */
       TP_ptr              = b.TP_ptr;
-      TMoles              = b.TMoles;
+      v_totalMoles              = b.v_totalMoles;
  
       Xmol = b.Xmol;
 
@@ -535,7 +535,7 @@ namespace VCSnonideal {
 				     const double * molesSpeciesVCS) {
     int kglob;
     double tmp;
-    TMoles = TMolesInert;
+    v_totalMoles = TMolesInert;
 
     if (molesSpeciesVCS == 0) {
 #ifdef DEBUG_MODE
@@ -579,12 +579,12 @@ namespace VCSnonideal {
 	kglob = IndSpecies[k];
 	tmp = MAX(0.0, molesSpeciesVCS[kglob]);
 	Xmol[k] = tmp;
-	TMoles += tmp;
+	v_totalMoles += tmp;
       }
     }
-    if (TMoles > 0.0) {
+    if (v_totalMoles > 0.0) {
       for (int k = 0; k < NVolSpecies; k++) {
-	Xmol[k] /= TMoles;
+	Xmol[k] /= v_totalMoles;
       }
       Existence = 1;
     } else {
@@ -646,13 +646,13 @@ namespace VCSnonideal {
      * Check for consistency with TPhMoles[]
      */
     double Tcheck = TPhMoles[VP_ID];
-    if (Tcheck != TMoles) {
-      if (vcs_doubleEqual(Tcheck, TMoles)) {
-	Tcheck = TMoles;
+    if (Tcheck != v_totalMoles) {
+      if (vcs_doubleEqual(Tcheck, v_totalMoles)) {
+	Tcheck = v_totalMoles;
       } else {
 	plogf("vcs_VolPhase::setMolesFromVCSCheck: "
 	      "We have a consistency problem: %21.16g %21.16g\n",
-	      Tcheck, TMoles);
+	      Tcheck, v_totalMoles);
 	std::exit(-1);
       }
     }
@@ -877,7 +877,7 @@ namespace VCSnonideal {
       for (k = 0; k < NVolSpecies; k++) {
 	m_totalVol += PartialMolarVol[k] * Xmol[k];
       }
-      m_totalVol *= TMoles;
+      m_totalVol *= v_totalMoles;
 
       if (TMolesInert > 0.0) {
 	if (m_gasPhase) {
@@ -911,7 +911,7 @@ namespace VCSnonideal {
     // Make copies of ActCoeff and Xmol for use in taking differences
     std::vector<double> ActCoeff_Base(ActCoeff);
     std::vector<double> Xmol_Base(Xmol);
-    double TMoles_base = TMoles;
+    double TMoles_base = v_totalMoles;
 
     /*
      *  Loop over the columns species to be deltad
@@ -922,17 +922,17 @@ namespace VCSnonideal {
        * -> NOte Xmol[] and Tmoles are always positive or zero
        *    quantities.
        */
-      double moles_j_base = TMoles * Xmol_Base[j];
-      deltaMoles_j = 1.0E-7 * moles_j_base + 1.0E-20 * TMoles + 1.0E-150;
+      double moles_j_base = v_totalMoles * Xmol_Base[j];
+      deltaMoles_j = 1.0E-7 * moles_j_base + 1.0E-20 * v_totalMoles + 1.0E-150;
       /*
        * Now, update the total moles in the phase and all of the
        * mole fractions based on this.
        */
-      TMoles = TMoles_base + deltaMoles_j;      
+      v_totalMoles = TMoles_base + deltaMoles_j;      
       for (k = 0; k < NVolSpecies; k++) {
-	Xmol[k] = Xmol_Base[k] * TMoles_base / TMoles;
+	Xmol[k] = Xmol_Base[k] * TMoles_base / v_totalMoles;
       }
-      Xmol[j] = (moles_j_base + deltaMoles_j) / TMoles;
+      Xmol[j] = (moles_j_base + deltaMoles_j) / v_totalMoles;
  
       /*
        * Go get new values for the activity coefficients.
@@ -949,9 +949,9 @@ namespace VCSnonideal {
 	  ((ActCoeff[k] + ActCoeff_Base[k]) * 0.5 * deltaMoles_j);
       }
       /*
-       * Revert to the base case Xmol, TMoles
+       * Revert to the base case Xmol, v_totalMoles
        */
-      TMoles = TMoles_base;
+      v_totalMoles = TMoles_base;
       vcs_vdcopy(Xmol, Xmol_Base, NVolSpecies);
     }
     /*
@@ -1068,7 +1068,7 @@ namespace VCSnonideal {
   /************************************************************************************/
 
   double vcs_VolPhase::TotalMoles() const {
-    return TMoles;
+    return v_totalMoles;
   }
   /************************************************************************************/
 
@@ -1078,7 +1078,7 @@ namespace VCSnonideal {
   /************************************************************************************/
 
   void vcs_VolPhase::setTotalMoles(double tmols)  {
-    TMoles = tmols;
+    v_totalMoles = tmols;
   }
   /************************************************************************************/
 

Cantera/src/equil/vcs_VolPhase.h

@@ -677,7 +677,7 @@ namespace VCSnonideal {
     /*!
      *      units are kmol
      */
-    double TMoles;
+    double v_totalMoles;
 
     //! Vector of the current mole fractions for species 
     //! in the phase

Cantera/src/equil/vcs_solve.cpp

@@ -199,7 +199,6 @@ namespace VCSnonideal {
     m_lnMnaughtSpecies.resize(nspecies0, 0.0);
     m_actCoeffSpecies_new.resize(nspecies0, 1.0);
     m_actCoeffSpecies_old.resize(nspecies0, 1.0);
-    m_phaseACAreCurrent.resize(nphase0, 0);
     m_wtSpecies.resize(nspecies0, 0.0);
     m_chargeSpecies.resize(nspecies0, 0.0);
     m_speciesThermoList.resize(nspecies0, (VCS_SPECIES_THERMO *)0);

Cantera/src/equil/vcs_solve.h

@@ -1803,10 +1803,6 @@ public:
    */
   DoubleStarStar m_dLnActCoeffdMolNum;
 
-  //!  This boolean indicates whether the activity coefficients for a phase
-  //!  are current.  
-  std::vector<int> m_phaseACAreCurrent;
-
   //! Molecular weight of each species
   /*!
    *  units = kg/kmol

Cantera/src/equil/vcs_solve_TP.cpp

@@ -4694,11 +4694,7 @@ namespace VCSnonideal {
 	tlogMoles[iph] = log(tPhMoles_ptr[iph]);
       }
     }
-    /*
-     *    Zero the indicator that that tells us the activity coefficients
-     *    are current
-     */
-    vcs_izero(VCS_DATA_PTR(m_phaseACAreCurrent), m_numPhases);
+ 
     
     if (ll != 0) {
       l1 = lbot;
@@ -4713,15 +4709,12 @@ namespace VCSnonideal {
      *  not current
      */
     for (iphase = 0; iphase < m_numPhases; iphase++) {
-      if (!m_phaseACAreCurrent[iphase]) {
-	Vphase = m_VolPhaseList[iphase];
-	if (!Vphase->SingleSpecies) {
-	  Vphase->setMolesFromVCS(stateCalc, molNum);
-	  Vphase->sendToVCS_ActCoeff(stateCalc, VCS_DATA_PTR(actCoeff_ptr));
-	}
-	m_phasePhi[iphase] = Vphase->electricPotential();
-	m_phaseACAreCurrent[iphase] = 1;
+      Vphase = m_VolPhaseList[iphase];
+      if (!Vphase->SingleSpecies) {
+	// Vphase->setMolesFromVCS(stateCalc, molNum);
+	Vphase->sendToVCS_ActCoeff(stateCalc, VCS_DATA_PTR(actCoeff_ptr));
       }
+      m_phasePhi[iphase] = Vphase->electricPotential();
     }
     /* ************************************************************** */
     /* **** ALL SPECIES, OR COMPONENTS ****************************** */