diff --git a/Cantera/src/equil/vcs_VolPhase.cpp b/Cantera/src/equil/vcs_VolPhase.cpp index 19c93a2c4..49da2fe79 100644 --- a/Cantera/src/equil/vcs_VolPhase.cpp +++ b/Cantera/src/equil/vcs_VolPhase.cpp @@ -63,9 +63,8 @@ namespace VCSnonideal { m_UpToDate_VolPM(false), m_UpToDate_GStar(false), m_UpToDate_G0(false), - Temp(273.15), - Pres(1.01325E5), - RefPres(1.01325E5) + Temp_(273.15), + Pres_(1.01325E5) { m_owningSolverObject = owningSolverObject; } @@ -125,8 +124,8 @@ namespace VCSnonideal { m_UpToDate_VolPM(false), m_UpToDate_GStar(false), m_UpToDate_G0(false), - Temp(b.Temp), - Pres(b.Pres) + Temp_(b.Temp_), + Pres_(b.Pres_) { /* * Call the Assignment operator to do the heavy @@ -241,9 +240,9 @@ namespace VCSnonideal { m_UpToDate_VolPM = false; m_UpToDate_GStar = false; m_UpToDate_G0 = false; - Temp = b.Temp; - Pres = b.Pres; - setState_TP(Temp, Pres); + Temp_ = b.Temp_; + Pres_ = b.Pres_; + setState_TP(Temp_, Pres_); _updateMoleFractionDependencies(); } return *this; @@ -409,7 +408,7 @@ namespace VCSnonideal { vcs_SpeciesProperties *sProp = ListSpeciesPtr[k]; VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo; SS0ChemicalPotential[k] = - R * (sTherm->G0_R_calc(kglob, Temp)); + R * (sTherm->G0_R_calc(kglob, Temp_)); } } m_UpToDate_G0 = true; @@ -450,7 +449,7 @@ namespace VCSnonideal { vcs_SpeciesProperties *sProp = ListSpeciesPtr[k]; VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo; StarChemicalPotential[k] = - R * (sTherm->GStar_R_calc(kglob, Temp, Pres)); + R * (sTherm->GStar_R_calc(kglob, Temp_, Pres_)); } } m_UpToDate_GStar = true; @@ -508,7 +507,7 @@ namespace VCSnonideal { void vcs_VolPhase::_updateMoleFractionDependencies() { if (m_useCanteraCalls) { if (TP_ptr) { - TP_ptr->setState_PX(Pres, &(Xmol[m_MFStartIndex])); + TP_ptr->setState_PX(Pres_, &(Xmol[m_MFStartIndex])); } } if (!m_isIdealSoln) { @@ -683,7 +682,8 @@ namespace VCSnonideal { */ if (stateCalc == VCS_STATECALC_OLD) { if (v_totalMoles > 0.0) { - creationMoleNumbers_ = Xmol; + vcs_dcopy(VCS_DATA_PTR(creationMoleNumbers_), VCS_DATA_PTR(Xmol), m_numSpecies); + } } @@ -856,8 +856,8 @@ namespace VCSnonideal { */ void vcs_VolPhase::setState_TP(const double temp, const double pres) { - if (Temp == temp) { - if (Pres == pres) { + if (Temp_ == temp) { + if (Pres_ == pres) { return; } } @@ -865,8 +865,8 @@ namespace VCSnonideal { TP_ptr->setElectricPotential(m_phi); TP_ptr->setState_TP(temp, pres); } - Temp = temp; - Pres = pres; + Temp_ = temp; + Pres_ = pres; m_UpToDate_AC = false; m_UpToDate_VolStar = false; m_UpToDate_VolPM = false; @@ -885,7 +885,7 @@ namespace VCSnonideal { * @param temperature_Kelvin (Kelvin) */ void vcs_VolPhase::setState_T(const double temp) { - setState_TP(temp, Pres); + setState_TP(temp, Pres_); } /***************************************************************************/ @@ -907,7 +907,7 @@ namespace VCSnonideal { int kglob = IndSpecies[k]; vcs_SpeciesProperties *sProp = ListSpeciesPtr[k]; VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo; - StarMolarVol[k] = (sTherm->VolStar_calc(kglob, Temp, Pres)); + StarMolarVol[k] = (sTherm->VolStar_calc(kglob, Temp_, Pres_)); } } m_UpToDate_VolStar = true; @@ -952,7 +952,7 @@ namespace VCSnonideal { kglob = IndSpecies[k]; vcs_SpeciesProperties *sProp = ListSpeciesPtr[k]; VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo; - StarMolarVol[k] = (sTherm->VolStar_calc(kglob, Temp, Pres)); + StarMolarVol[k] = (sTherm->VolStar_calc(kglob, Temp_, Pres_)); } for (k = 0; k < m_numSpecies; k++) { PartialMolarVol[k] = StarMolarVol[k]; @@ -967,7 +967,7 @@ namespace VCSnonideal { if (m_totalMolesInert > 0.0) { if (m_gasPhase) { - double volI = m_totalMolesInert * 8314.47215 * Temp / Pres; + double volI = m_totalMolesInert * 8314.47215 * Temp_ / Pres_; m_totalVol += volI; } else { printf("unknown situation\n"); @@ -1101,9 +1101,9 @@ namespace VCSnonideal { TP_ptr = tp_ptr; if (TP_ptr) { m_useCanteraCalls = true; - Temp = TP_ptr->temperature(); - Pres = TP_ptr->pressure(); - setState_TP(Temp, Pres); + Temp_ = TP_ptr->temperature(); + Pres_ = TP_ptr->pressure(); + setState_TP(Temp_, Pres_); p_VCS_UnitsFormat = VCS_UNITS_MKS; m_phi = TP_ptr->electricPotential(); int nsp = TP_ptr->nSpecies(); @@ -1388,8 +1388,7 @@ namespace VCSnonideal { * @return Returns the VCS_SOLVE species index of the that species * This changes as rearrangements are carried out. */ - void vcs_VolPhase::setSpGlobalIndexVCS(const int spIndex, - const int spGlobalIndex) { + void vcs_VolPhase::setSpGlobalIndexVCS(const int spIndex, const int spGlobalIndex) { IndSpecies[spIndex] = spGlobalIndex; if (spGlobalIndex >= m_numElemConstraints) { creationGlobalRxnNumbers_[spIndex] = spGlobalIndex - m_numElemConstraints; diff --git a/Cantera/src/equil/vcs_VolPhase.h b/Cantera/src/equil/vcs_VolPhase.h index 9363a2068..55936c80a 100644 --- a/Cantera/src/equil/vcs_VolPhase.h +++ b/Cantera/src/equil/vcs_VolPhase.h @@ -431,10 +431,6 @@ namespace VCSnonideal { */ const std::vector & creationMoleNumbers(std::vector &creationGlobalRxnNumbers) const; - //! Return a const reference to the fractionCreationDeltas storred in the - //! object. - const std::vector & fractionCreationDeltas() const; - //! Returns whether the phase is an ideal solution phase bool isIdealSoln() const; @@ -898,14 +894,7 @@ namespace VCSnonideal { * are swapped. So, this number has to be recalculated. */ std::vector creationGlobalRxnNumbers_; - - //! Vector of current fractionalCreationDeltas - /*! - * These are the actual unknowns in the problem - */ - // std::vector fractionCreationDelta_; - - + //! 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 int m_phiVarIndex; @@ -1024,13 +1013,12 @@ namespace VCSnonideal { mutable bool m_UpToDate_G0; //! Current value of the temperature for this object, and underlying objects - double Temp; + double Temp_; //! Current value of the pressure for this object, and underlying objects - double Pres; + double Pres_; - //! Reference pressure for the phase - double RefPres; + };