diff --git a/Cantera/src/equil/vcs_MultiPhaseEquil.cpp b/Cantera/src/equil/vcs_MultiPhaseEquil.cpp index 849628646..f71b0430d 100644 --- a/Cantera/src/equil/vcs_MultiPhaseEquil.cpp +++ b/Cantera/src/equil/vcs_MultiPhaseEquil.cpp @@ -1441,7 +1441,7 @@ namespace VCSnonideal { vcs_VolPhase *VolPhase = vprob->VPhaseList[iphase]; std::string sEOS = string16_EOSType(VolPhase->m_eqnState); plogf("%16s %5d %5d %8d %16s %8d %16e ", VolPhase->PhaseName.c_str(), - VolPhase->VP_ID, VolPhase->SingleSpecies, + VolPhase->VP_ID, VolPhase->m_singleSpecies, VolPhase->m_gasPhase, sEOS.c_str(), VolPhase->NVolSpecies, VolPhase->TMolesInert ); plogf("%16e\n", VolPhase->TotalMoles()); @@ -1560,7 +1560,7 @@ namespace VCSnonideal { vcs_VolPhase *VolPhase = vprob->VPhaseList[iphase]; std::string sEOS = string16_EOSType(VolPhase->m_eqnState); plogf("%16s %5d %5d %8d %16s %8d %16e ", VolPhase->PhaseName.c_str(), - VolPhase->VP_ID, VolPhase->SingleSpecies, + VolPhase->VP_ID, VolPhase->m_singleSpecies, VolPhase->m_gasPhase, sEOS.c_str(), VolPhase->NVolSpecies, VolPhase->TMolesInert ); plogf("%16e\n", VolPhase->TotalMoles() ); diff --git a/Cantera/src/equil/vcs_VolPhase.cpp b/Cantera/src/equil/vcs_VolPhase.cpp index 6849fae63..10e3bca9e 100644 --- a/Cantera/src/equil/vcs_VolPhase.cpp +++ b/Cantera/src/equil/vcs_VolPhase.cpp @@ -33,7 +33,7 @@ namespace VCSnonideal { m_owningSolverObject(0), VP_ID(-1), Domain_ID(-1), - SingleSpecies(true), + m_singleSpecies(true), m_gasPhase(false), m_eqnState(VCS_EOS_CONSTANT), nElemConstraints(0), @@ -46,7 +46,6 @@ namespace VCSnonideal { m_isIdealSoln(false), m_existence(0), m_MFStartIndex(0), - Activity_Coeff_Model(VCS_AC_CONSTANT), IndSpecies(0), //IndSpeciesContig(true), m_VCS_UnitsFormat(VCS_UNITS_MKS), @@ -97,7 +96,7 @@ namespace VCSnonideal { m_owningSolverObject(b.m_owningSolverObject), VP_ID(b.VP_ID), Domain_ID(b.Domain_ID), - SingleSpecies(b.SingleSpecies), + m_singleSpecies(b.m_singleSpecies), m_gasPhase(b.m_gasPhase), m_eqnState(b.m_eqnState), nElemConstraints(b.nElemConstraints), @@ -108,8 +107,6 @@ namespace VCSnonideal { m_isIdealSoln(b.m_isIdealSoln), m_existence(b.m_existence), m_MFStartIndex(b.m_MFStartIndex), - Activity_Coeff_Model(b.Activity_Coeff_Model), - //IndSpeciesContig(b.IndSpeciesContig), m_VCS_UnitsFormat(b.m_VCS_UnitsFormat), m_useCanteraCalls(b.m_useCanteraCalls), TP_ptr(b.TP_ptr), @@ -152,7 +149,7 @@ namespace VCSnonideal { VP_ID = b.VP_ID; Domain_ID = b.Domain_ID; - SingleSpecies = b.SingleSpecies; + m_singleSpecies = b.m_singleSpecies; m_gasPhase = b.m_gasPhase; m_eqnState = b.m_eqnState; @@ -185,7 +182,6 @@ namespace VCSnonideal { m_isIdealSoln = b.m_isIdealSoln; m_existence = b.m_existence; m_MFStartIndex = b.m_MFStartIndex; - Activity_Coeff_Model = b.Activity_Coeff_Model; /* * Do a shallow copy because we haven' figured this out. @@ -283,9 +279,9 @@ namespace VCSnonideal { } } if (nspecies > 1) { - SingleSpecies = false; + m_singleSpecies = false; } else { - SingleSpecies = true; + m_singleSpecies = true; } if (NVolSpecies == nspecies) { @@ -294,7 +290,7 @@ namespace VCSnonideal { NVolSpecies = nspecies; if (nspecies > 1) { - SingleSpecies = false; + m_singleSpecies = false; } IndSpecies.resize(nspecies,-1); @@ -350,18 +346,6 @@ namespace VCSnonideal { } if (m_useCanteraCalls) { TP_ptr->getActivityCoefficients(VCS_DATA_PTR(ActCoeff)); - } else { - switch (Activity_Coeff_Model) { - case VCS_AC_CONSTANT: - /* - * Don't need to do anything since ActCoeff[] is initialized to - * the value of one, and never changed for this model. - */ - break; - default: - plogf("%sERROR: unknown model\n"); - std::exit(-1); - } } m_UpToDate_AC = true; } diff --git a/Cantera/src/equil/vcs_VolPhase.h b/Cantera/src/equil/vcs_VolPhase.h index 8171fd489..e905c2be9 100644 --- a/Cantera/src/equil/vcs_VolPhase.h +++ b/Cantera/src/equil/vcs_VolPhase.h @@ -551,7 +551,7 @@ namespace VCSnonideal { int Domain_ID; //! If true, this phase consists of a single species - int SingleSpecies; + bool m_singleSpecies; //! If true, this phase is a gas-phase like phase /*! @@ -677,14 +677,6 @@ namespace VCSnonideal { */ int m_MFStartIndex; - public: - //! Integer representing the activity coefficient model - /*! - * The known models are listed at the top of this page - */ - int Activity_Coeff_Model; - - private: //! Index into the species vectors /*! * Maps the phase species number into the global species number. diff --git a/Cantera/src/equil/vcs_inest.cpp b/Cantera/src/equil/vcs_inest.cpp index 9b9a2e8ba..69d5a8077 100644 --- a/Cantera/src/equil/vcs_inest.cpp +++ b/Cantera/src/equil/vcs_inest.cpp @@ -177,7 +177,7 @@ namespace VCSnonideal { } TMolesMultiphase = 0.0; for (iph = 0; iph < m_numPhases; iph++) { - if (! m_VolPhaseList[iph]->SingleSpecies) { + if (! m_VolPhaseList[iph]->m_singleSpecies) { TMolesMultiphase += m_tPhaseMoles_new[iph]; } } diff --git a/Cantera/src/equil/vcs_prep.cpp b/Cantera/src/equil/vcs_prep.cpp index ed5110eaa..fceb57b26 100644 --- a/Cantera/src/equil/vcs_prep.cpp +++ b/Cantera/src/equil/vcs_prep.cpp @@ -49,13 +49,13 @@ namespace VCSnonideal { */ for (iph = 0; iph < m_numPhases; iph++) { Vphase = m_VolPhaseList[iph]; - Vphase->SingleSpecies = false; + Vphase->m_singleSpecies = false; if (TPhInertMoles[iph] > 0.0) { Vphase->setExistence(2); } if (numPhSpecies[iph] <= 1) { if (TPhInertMoles[iph] == 0.0) { - Vphase->SingleSpecies = true; + Vphase->m_singleSpecies = true; } } Vphase->NVolSpecies = numPhSpecies[iph]; @@ -70,7 +70,7 @@ namespace VCSnonideal { for (kspec = 0; kspec < m_numSpeciesTot; kspec++) { iph = m_phaseID[kspec]; Vphase = m_VolPhaseList[iph]; - if (Vphase->SingleSpecies) m_SSPhase[kspec] = TRUE; + if (Vphase->m_singleSpecies) m_SSPhase[kspec] = TRUE; else m_SSPhase[kspec] = FALSE; } } diff --git a/Cantera/src/equil/vcs_prob.cpp b/Cantera/src/equil/vcs_prob.cpp index bb794a061..9bb6e71ff 100644 --- a/Cantera/src/equil/vcs_prob.cpp +++ b/Cantera/src/equil/vcs_prob.cpp @@ -283,7 +283,7 @@ namespace VCSnonideal { Vphase = VPhaseList[iphase]; std::string EOS_cstr = string16_EOSType(Vphase->m_eqnState); plogf("%16s %5d %5d %8d ", Vphase->PhaseName.c_str(), - Vphase->VP_ID, Vphase->SingleSpecies, Vphase->m_gasPhase); + Vphase->VP_ID, Vphase->m_singleSpecies, Vphase->m_gasPhase); plogf("%16s %8d %16e ", EOS_cstr.c_str(), Vphase->NVolSpecies, Vphase->TMolesInert); if (iest >= 0) plogf("%16e\n", Vphase->TotalMoles()); diff --git a/Cantera/src/equil/vcs_rxnadj.cpp b/Cantera/src/equil/vcs_rxnadj.cpp index 317df3602..f778281e8 100644 --- a/Cantera/src/equil/vcs_rxnadj.cpp +++ b/Cantera/src/equil/vcs_rxnadj.cpp @@ -139,7 +139,7 @@ namespace VCSnonideal { } } for (j = 0; j < m_numPhases; j++) { - if (! (m_VolPhaseList[j])->SingleSpecies) { + if (! (m_VolPhaseList[j])->m_singleSpecies) { if (m_tPhaseMoles_old[j] > 0.0) s -= SQUARE(dnPhase_irxn[j]) / m_tPhaseMoles_old[j]; } @@ -323,7 +323,7 @@ namespace VCSnonideal { /* * We don't need to call single species phases; */ - if (!Vphase->SingleSpecies && !Vphase->isIdealSoln()) { + if (!Vphase->m_singleSpecies && !Vphase->isIdealSoln()) { /* * update the mole numbers */ diff --git a/Cantera/src/equil/vcs_solve.cpp b/Cantera/src/equil/vcs_solve.cpp index df1518362..0d4aa3b9b 100644 --- a/Cantera/src/equil/vcs_solve.cpp +++ b/Cantera/src/equil/vcs_solve.cpp @@ -852,10 +852,10 @@ namespace VCSnonideal { retn = VCS_PUB_BAD; } - if (vPhase->SingleSpecies != pub_phase_ptr->SingleSpecies) { + if (vPhase->m_singleSpecies != pub_phase_ptr->m_singleSpecies) { plogf("%sSingleSpecies value have changed:%d %d\n", yo.c_str(), - vPhase->SingleSpecies, - pub_phase_ptr->SingleSpecies); + vPhase->m_singleSpecies, + pub_phase_ptr->m_singleSpecies); retn = VCS_PUB_BAD; } @@ -892,7 +892,7 @@ namespace VCSnonideal { vPhase->TMolesInert = pub_phase_ptr->TMolesInert; if (TPhInertMoles[iph] > 0.0) { vPhase->setExistence(2); - vPhase->SingleSpecies = FALSE; + vPhase->m_singleSpecies = FALSE; } /* diff --git a/Cantera/src/equil/vcs_solve.h b/Cantera/src/equil/vcs_solve.h index 475d703f0..97ae896de 100644 --- a/Cantera/src/equil/vcs_solve.h +++ b/Cantera/src/equil/vcs_solve.h @@ -982,9 +982,6 @@ public: double vcs_GibbsPhase(int iphase, const double * const w, const double * const fe); - double vcs_Gxs_phase_calc(vcs_VolPhase *Vphase, double *mf_PO); - double vcs_Gxs_calc(int iphase); - //! Transfer the results of the equilibrium calculation back to VCS_PROB /*! * The VCS_PUB structure is returned to the user. diff --git a/Cantera/src/equil/vcs_solve_TP.cpp b/Cantera/src/equil/vcs_solve_TP.cpp index 3e619f18e..04d38a174 100644 --- a/Cantera/src/equil/vcs_solve_TP.cpp +++ b/Cantera/src/equil/vcs_solve_TP.cpp @@ -1137,7 +1137,7 @@ namespace VCSnonideal { l2normdg(VCS_DATA_PTR(m_deltaGRxn_old)), l2normdg(VCS_DATA_PTR(m_deltaGRxn_new))); plogf(" Total kmoles of gas = %15.7E\n", m_tPhaseMoles_old[0]); - if ((m_numPhases > 1) && (! (m_VolPhaseList[1])->SingleSpecies)) { + if ((m_numPhases > 1) && (! (m_VolPhaseList[1])->m_singleSpecies)) { plogf(" Total kmoles of liquid = %15.7E\n", m_tPhaseMoles_old[1]); } else { plogf(" Total kmoles of liquid = %15.7E\n", 0.0); @@ -1261,7 +1261,7 @@ namespace VCSnonideal { justDeletedMultiPhase = FALSE; for (iph = 0; iph < m_numPhases; iph++) { Vphase = m_VolPhaseList[iph]; - if (!(Vphase->SingleSpecies)) { + if (!(Vphase->m_singleSpecies)) { if (m_tPhaseMoles_old[iph] != 0.0 && m_tPhaseMoles_old[iph]/m_totalMolNum <= VCS_DELETE_PHASE_CUTOFF) { soldel = 1; @@ -2657,7 +2657,7 @@ namespace VCSnonideal { return false; } int irxn, kspec; - if (Vphase->SingleSpecies) { + if (Vphase->m_singleSpecies) { kspec = Vphase->spGlobalIndexVCS(0); irxn = kspec + m_numComponents; if(m_deltaGRxn_old[irxn] < 0.0) { @@ -3106,7 +3106,7 @@ namespace VCSnonideal { } for (j = 0; j < m_numPhases; j++) { Vphase = m_VolPhaseList[j]; - if (! Vphase->SingleSpecies) { + if (! Vphase->m_singleSpecies) { if (m_tPhaseMoles_old[j] > 0.0) s -= SQUARE(dnPhase_irxn[j]) / m_tPhaseMoles_old[j]; } @@ -3454,7 +3454,7 @@ namespace VCSnonideal { for (iph = 0; iph < m_numPhases; iph++) { lneed = FALSE; vcs_VolPhase *Vphase = m_VolPhaseList[iph]; - if (! Vphase->SingleSpecies) { + if (! Vphase->m_singleSpecies) { double sum = 0.0; for (k = 0; k < Vphase->NVolSpecies; k++) { kspec = Vphase->spGlobalIndexVCS(k); @@ -4675,7 +4675,7 @@ namespace VCSnonideal { for (iphase = 0; iphase < m_numPhases; iphase++) { Vphase = m_VolPhaseList[iphase]; Vphase->updateFromVCS_MoleNumbers(stateCalc); - if (!Vphase->SingleSpecies) { + if (!Vphase->m_singleSpecies) { Vphase->sendToVCS_ActCoeff(stateCalc, VCS_DATA_PTR(actCoeff_ptr)); } m_phasePhi[iphase] = Vphase->electricPotential(); @@ -5157,7 +5157,7 @@ namespace VCSnonideal { /* * Single species Phase */ - if (vPhase->SingleSpecies) { + if (vPhase->m_singleSpecies) { kspec = vPhase->spGlobalIndexVCS(0); #ifdef DEBUG_MODE if (iphase != m_phaseID[kspec]) { diff --git a/Cantera/src/equil/vcs_species_thermo.cpp b/Cantera/src/equil/vcs_species_thermo.cpp index 6b8436821..df6284339 100644 --- a/Cantera/src/equil/vcs_species_thermo.cpp +++ b/Cantera/src/equil/vcs_species_thermo.cpp @@ -354,100 +354,6 @@ double VCS_SPECIES_THERMO::eval_ac(int kglob) } return ac; } -/*****************************************************************************/ -/*****************************************************************************/ -/*****************************************************************************/ -double VCS_SOLVE::vcs_Gxs_phase_calc(vcs_VolPhase *Vphase, double *mf_PO) - - /************************************************************************** - * - * vcs_Gxs_calc: - * - * This function evaluates the Gibbs Excess free energy function for - * the phase pointed to by Vphase. - * - * There are two ways. They may be evaluated from the - * activity coefficients themselves - * - * Gxs/RT = sum_i_inphase( X_i * ln (ActCoeff_i)) - * - * Or, the actual formulas for the excess Gibbs free energy may - * be used (which the activity coefficients probably came from anyway. - * - * Input - * phase_ptr => Pointer to the phase that we want to calculate - * the - * mf_PO => Vector of mole fractions in the phase - * in "Phase Order" order. This must sum to one. However - * this condition is not checked. - * - * Output - * return value = activity coefficient for species kspec - ***************************************************************************/ -{ - int kspec, kglob; - double Gxs = 0.0, ac; - VCS_SPECIES_THERMO *ts_ptr; - if (Vphase->Activity_Coeff_Model != VCS_AC_CONSTANT) { - for (kspec = 0; kspec < Vphase->NVolSpecies; kspec++) { - kglob = Vphase->spGlobalIndexVCS(kspec); - ts_ptr = m_speciesThermoList[kglob]; - ac = ts_ptr->eval_ac(kspec); - Gxs += mf_PO[kspec] * log(ac); - } - } - return Gxs; -} - -/*****************************************************************************/ -/*****************************************************************************/ -/*****************************************************************************/ - -double VCS_SOLVE::vcs_Gxs_calc(int iphase) - - /************************************************************************** - * - * vcs_Gxs_calc: - * - * This function evaluates the Gibbs Excess free energy function. - * - * There are two ways. They may be evaluated from the - * activity coefficients themselves - * - * Gxs/RT = sum_i_inphase( X_i * ln (ActCoeff_i)) - * - * Or, the actual formulas for the excess Gibbs free energy may - * be used (which the activity coefficients probably came from anyway. - * - * Input - * - * - * Output - * return value = activity coefficient for species kspec - ***************************************************************************/ -{ - int kspec; - double Gxs = 0.0, ac; - double totmol = m_tPhaseMoles_old[iphase]; - vcs_VolPhase *Vphase = m_VolPhaseList[iphase]; - VCS_SPECIES_THERMO *ts_ptr; - - if (totmol != 0.0 && Vphase->Activity_Coeff_Model != VCS_AC_CONSTANT) { - for (kspec = 0; kspec < m_numSpeciesRdc; kspec++) { - if (m_phaseID[kspec] == iphase) { - if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - ts_ptr = m_speciesThermoList[kspec]; - ac = ts_ptr->eval_ac(kspec); - Gxs += m_molNumSpecies_old[kspec]/totmol * log(ac); - } else { - plogf("FILL IN\n"); - exit(-1); - } - } - } - } - return Gxs; -} /*****************************************************************************/ }