vcs_VolPhase: made more member data private, and eliminated some unused

member data

Cantera/src/equil/vcs_MultiPhaseEquil.cpp

@@ -1056,7 +1056,7 @@ namespace VCSnonideal {
     if (ns == 1) {
       if (tPhase->charge(0) != 0.0) {
 	VolPhase->m_speciesUnknownType[0] = VCS_SPECIES_TYPE_INTERFACIALVOLTAGE;
-        VolPhase->m_phiVarIndex = 0;
+        VolPhase->setPhiVarIndex(0);
       }
     }
 
@@ -1506,8 +1506,8 @@ namespace VCSnonideal {
 
 	kT++;
       }
-      if (volPhase->m_phiVarIndex >= 0) {
-	int kglob = volPhase->IndSpecies[volPhase->m_phiVarIndex];
+      if (volPhase->phiVarIndex() >= 0) {
+	int kglob = volPhase->IndSpecies[volPhase->phiVarIndex()];
 	vprob->w[kglob] = tPhase->electricPotential();
       }
       volPhase->setMolesFromVCS(VCS_STATECALC_OLD, VCS_DATA_PTR(vprob->w));

Cantera/src/equil/vcs_VolPhase.cpp

@@ -46,10 +46,9 @@ namespace VCSnonideal {
     m_isIdealSoln(false),
     Existence(0),
     m_MFStartIndex(0),
-    IndexSpecialSpecies(-1),
     Activity_Coeff_Model(VCS_AC_CONSTANT),
     IndSpecies(0),
-    IndSpeciesContig(true),
+    //IndSpeciesContig(true),
     m_VCS_UnitsFormat(VCS_UNITS_MKS),
     m_useCanteraCalls(false),
     TP_ptr(0),
@@ -109,9 +108,8 @@ namespace VCSnonideal {
     m_isIdealSoln(b.m_isIdealSoln),
     Existence(b.Existence),
     m_MFStartIndex(b.m_MFStartIndex),
-    IndexSpecialSpecies(b.IndexSpecialSpecies),
     Activity_Coeff_Model(b.Activity_Coeff_Model),
-    IndSpeciesContig(b.IndSpeciesContig),
+    //IndSpeciesContig(b.IndSpeciesContig),
     m_VCS_UnitsFormat(b.m_VCS_UnitsFormat),
     m_useCanteraCalls(b.m_useCanteraCalls),
     TP_ptr(b.TP_ptr),
@@ -187,14 +185,13 @@ namespace VCSnonideal {
       m_isIdealSoln       = b.m_isIdealSoln;
       Existence           = b.Existence;
       m_MFStartIndex      = b.m_MFStartIndex;
-      IndexSpecialSpecies = b.IndexSpecialSpecies;
       Activity_Coeff_Model = b.Activity_Coeff_Model;
 
       /*
        * Do a shallow copy because we haven' figured this out.
        */
       IndSpecies = b.IndSpecies;
-      IndSpeciesContig = b.IndSpeciesContig;
+      //IndSpeciesContig = b.IndSpeciesContig;
 
       for (k = 0; k < old_num; k++) {
 	if ( ListSpeciesPtr[k]) {
@@ -1171,5 +1168,16 @@ namespace VCSnonideal {
   }
   /**********************************************************************/
 
+  int vcs_VolPhase::phiVarIndex() const {
+    return m_phiVarIndex;
+  }
+ /**********************************************************************/
+
+
+  void vcs_VolPhase::setPhiVarIndex(int phiVarIndex) {
+    m_phiVarIndex = phiVarIndex;
+  }
+ /**********************************************************************/
+
 }
 

Cantera/src/equil/vcs_VolPhase.h

@@ -247,8 +247,6 @@ namespace VCSnonideal {
      */
     double GStar_calc_one(int kspec) const;
 
-   
-
     //! Gibbs free energy calculation at a temperature for the reference state
     //! of a species, return a value for one species
     /*!
@@ -404,6 +402,10 @@ namespace VCSnonideal {
     //! Returns whether the object is using cantera calls.
     bool usingCanteraCalls() const;
 
+    int phiVarIndex() const;
+
+    void setPhiVarIndex(int phiVarIndex);
+
   private:
 
     //! Evaluate the activity coefficients at the current conditions
@@ -538,7 +540,7 @@ namespace VCSnonideal {
      */
     std::vector<std::string> ElName;
 
-    //! boolean indicating whether element  constraint is active
+    //! boolean indicating whether an element constraint is active
     //! for the current  problem
     std::vector<int> ElActive;
 
@@ -629,22 +631,12 @@ namespace VCSnonideal {
     int m_MFStartIndex;
 
   public:
-    //! Index of the species which is special in 
-    //! with respect to the thermo treatment. 
-    /*!
-     * For water models this index will point to 
-     * the index for water.
-     *   defaults to 0
-     */
-    int IndexSpecialSpecies;
-
     //! Integer representing the activity coefficient model
     /*!
      *  The known models are listed at the top of this page
      */
     int Activity_Coeff_Model;
 
-
     //! Index into the species vectors
     /*!
      *  Maps the phase species number into the global species number. 
@@ -652,9 +644,6 @@ namespace VCSnonideal {
      *  vector is changed during the algorithm      
      */
     std::vector<int> IndSpecies;
- 
-    //!  Boolean indicating whether IndSpecies is contiguous 
-    bool IndSpeciesContig;  
 
     //! Vector of Species structures for the species belonging to this phase
     /*!
@@ -704,8 +693,6 @@ namespace VCSnonideal {
     //! Vector of the current mole fractions for species 
     //! in the phase
     std::vector<double> Xmol;
-
-  public:
   
     //! If the potential is a solution variable in VCS, it acts as a species.
     //!  This is the species index in the phase for the potential
@@ -717,7 +704,6 @@ namespace VCSnonideal {
      */
     mutable double m_totalVol;
 
-  private:
     //! Vector of calculated SS0 chemical potentials for the
     //! current Temperature. 
     /*!
@@ -741,7 +727,6 @@ namespace VCSnonideal {
      */
     mutable std::vector<double> StarChemicalPotential;
 
-  public:
     //! Vector of the Star molar Volumes of the species.
     /*!
      * units  m3 / kmol
@@ -761,7 +746,6 @@ namespace VCSnonideal {
      */
     mutable std::vector<double> ActCoeff;
 
-  private:
     //! Vector of the derivatives of the ln activity coefficient wrt to the
     //! current mole number
     /*!
@@ -832,7 +816,6 @@ namespace VCSnonideal {
     //! Current value of the pressure for this object, and underlying objects
     double Pres;
 
-  public:
     //! Reference pressure for the phase
     double RefPres;
 

Cantera/src/equil/vcs_solve.cpp

@@ -971,11 +971,11 @@ namespace VCSnonideal {
       for (int k = 0; k < pubPhase->NVolSpecies; k++) {
 	kT = pubPhase->IndSpecies[k];
 	//pubPhase->SS0ChemicalPotential[k] = vPhase->SS0ChemicalPotential[k];
-	pubPhase->StarMolarVol[k] = vPhase->StarMolarVol[k];
-	pubPhase->PartialMolarVol[k] = vPhase->PartialMolarVol[k];
-	pubPhase->ActCoeff[k] = vPhase->ActCoeff[k];
+	//pubPhase->StarMolarVol[k] = vPhase->StarMolarVol[k];
+	//pubPhase->PartialMolarVol[k] = vPhase->PartialMolarVol[k];
+	//pubPhase->ActCoeff[k] = vPhase->ActCoeff[k];
 
-	if (pubPhase->m_phiVarIndex == k) {
+	if (pubPhase->phiVarIndex() == k) {
 	  k1 = vPhase->IndSpecies[k];
 	  double tmp = m_molNumSpecies_old[k1];
 	  if (! vcs_doubleEqual( 	pubPhase->electricPotential() , tmp)) {