diff --git a/Cantera/src/equil/vcs_inest.cpp b/Cantera/src/equil/vcs_inest.cpp index 3d6ee1984..139eec9a2 100644 --- a/Cantera/src/equil/vcs_inest.cpp +++ b/Cantera/src/equil/vcs_inest.cpp @@ -189,10 +189,10 @@ namespace VCSnonideal { TMolesMultiphase += TPhMoles1[iph]; } } - vcs_dcopy(VCS_DATA_PTR(wt), molNum, nspecies); + vcs_dcopy(VCS_DATA_PTR(m_molNumSpecies_new), molNum, nspecies); for (kspec = 0; kspec < m_numComponents; ++kspec) { if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_MOLNUM) { - wt[kspec] = 0.0; + m_molNumSpecies_new[kspec] = 0.0; } } vcs_dcopy(VCS_DATA_PTR(m_feSpecies_curr), VCS_DATA_PTR(m_SSfeSpecies), @@ -202,10 +202,10 @@ namespace VCSnonideal { if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { if (! SSPhase[kspec]) { iph = PhaseID[kspec]; - m_feSpecies_curr[kspec] += log(wt[kspec] / TPhMoles[iph]); + m_feSpecies_curr[kspec] += log(m_molNumSpecies_new[kspec] / TPhMoles[iph]); } } else { - wt[kspec] = 0.0; + m_molNumSpecies_new[kspec] = 0.0; } } vcs_deltag(0, true); @@ -287,7 +287,9 @@ namespace VCSnonideal { par = 0.5; for (kspec = 0; kspec < m_numComponents; ++kspec) { if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - if (par < -ds[kspec] / wt[kspec]) par = -ds[kspec] / wt[kspec]; + if (par < -ds[kspec] / m_molNumSpecies_new[kspec]) { + par = -ds[kspec] / m_molNumSpecies_new[kspec]; + } } } par = 1. / par; @@ -303,7 +305,7 @@ namespace VCSnonideal { do { for (kspec = 0; kspec < m_numComponents; ++kspec) { if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - molNum[kspec] = wt[kspec] + par * ds[kspec]; + molNum[kspec] = m_molNumSpecies_new[kspec] + par * ds[kspec]; } else { ds[kspec] = 0.0; } diff --git a/Cantera/src/equil/vcs_prep.cpp b/Cantera/src/equil/vcs_prep.cpp index e4b2656a2..c39e9c3fe 100644 --- a/Cantera/src/equil/vcs_prep.cpp +++ b/Cantera/src/equil/vcs_prep.cpp @@ -286,7 +286,7 @@ int VCS_SOLVE::vcs_prep(void) { */ vcs_dzero(VCS_DATA_PTR(m_feSpecies_curr), m_numSpeciesTot); vcs_vdzero(m_feSpecies_old, m_numSpeciesTot); - vcs_vdzero(wt, m_numSpeciesTot); + vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot); vcs_dzero(&(DnPhase[0][0]), m_numSpeciesTot*NPhase); vcs_izero(&(PhaseParticipation[0][0]), m_numSpeciesTot*NPhase); vcs_dzero(VCS_DATA_PTR(DelTPhMoles), NPhase); diff --git a/Cantera/src/equil/vcs_report.cpp b/Cantera/src/equil/vcs_report.cpp index e5324b37b..519e9cc9a 100644 --- a/Cantera/src/equil/vcs_report.cpp +++ b/Cantera/src/equil/vcs_report.cpp @@ -122,7 +122,7 @@ int VCS_SOLVE::vcs_report(int iconv) for (i = 0; i < m_numComponents; ++i) { plogf(" %-12.12s", SpName[i].c_str()); print_space(13); - plogf("%14.7E %14.7E %12.4E", soln[i], wt[i], m_feSpecies_curr[i]); + plogf("%14.7E %14.7E %12.4E", soln[i], m_molNumSpecies_new[i], m_feSpecies_curr[i]); plogf(" %3d", SpeciesUnknownType[i]); plogf("\n"); } @@ -132,7 +132,7 @@ int VCS_SOLVE::vcs_report(int iconv) print_space(13); if (SpeciesUnknownType[l] == VCS_SPECIES_TYPE_MOLNUM) { - plogf("%14.7E %14.7E %12.4E", soln[l], wt[l], m_feSpecies_curr[l]); + plogf("%14.7E %14.7E %12.4E", soln[l], m_molNumSpecies_new[l], m_feSpecies_curr[l]); plogf(" MolNum "); } else if (SpeciesUnknownType[l] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { plogf(" NA %14.7E %12.4E", 1.0, m_feSpecies_curr[l]); @@ -161,7 +161,7 @@ int VCS_SOLVE::vcs_report(int iconv) for (kspec = m_numSpeciesRdc; kspec < nspecies; ++kspec) { plogf(" %-12.12s", SpName[kspec].c_str()); plogf(" %14.7E %14.7E %12.4E", - soln[kspec], wt[kspec], dg[kspec]); + soln[kspec], m_molNumSpecies_new[kspec], dg[kspec]); if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) { plogf(" Mol_Num"); } else if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { diff --git a/Cantera/src/equil/vcs_rxnadj.cpp b/Cantera/src/equil/vcs_rxnadj.cpp index df8afdace..b9671da84 100644 --- a/Cantera/src/equil/vcs_rxnadj.cpp +++ b/Cantera/src/equil/vcs_rxnadj.cpp @@ -412,7 +412,6 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig) double *molNumBase = VCS_DATA_PTR(soln); double *acBase = VCS_DATA_PTR(ActCoeff0); double *ac = VCS_DATA_PTR(ActCoeff); - double *molNum = VCS_DATA_PTR(wt); double molSum = 0.0; double slope; /* @@ -448,15 +447,16 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig) } if (dx_orig == 0.0) return 0.0; - vcs_dcopy(molNum, molNumBase, m_numSpeciesRdc); + vcs_dcopy(VCS_DATA_PTR(m_molNumSpecies_new), molNumBase, m_numSpeciesRdc); molSum = molNumBase[kspec]; - molNum[kspec] = molNumBase[kspec] + dx_orig; + m_molNumSpecies_new[kspec] = molNumBase[kspec] + dx_orig; for (k = 0; k < m_numComponents; k++) { - molNum[k] = molNumBase[k] + sc_irxn[k] * dx_orig; + m_molNumSpecies_new[k] = molNumBase[k] + sc_irxn[k] * dx_orig; molSum += molNumBase[k]; } - double deltaG1 = deltaG_Recalc_Rxn(irxn, molNum, ac, VCS_DATA_PTR(m_feSpecies_new)); + double deltaG1 = deltaG_Recalc_Rxn(irxn, VCS_DATA_PTR(m_molNumSpecies_new), + ac, VCS_DATA_PTR(m_feSpecies_new)); /* * If deltaG hasn't switched signs when going the full distance @@ -489,11 +489,12 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig) * the dx *= 0.5 point */ dx *= 0.5; - molNum[kspec] = molNumBase[kspec] + dx; + m_molNumSpecies_new[kspec] = molNumBase[kspec] + dx; for (k = 0; k < m_numComponents; k++) { - molNum[k] = molNumBase[k] + sc_irxn[k] * dx; + m_molNumSpecies_new[k] = molNumBase[k] + sc_irxn[k] * dx; } - double deltaG = deltaG_Recalc_Rxn(irxn, molNum, ac, VCS_DATA_PTR(m_feSpecies_new)); + double deltaG = deltaG_Recalc_Rxn(irxn, VCS_DATA_PTR(m_molNumSpecies_new), + ac, VCS_DATA_PTR(m_feSpecies_new)); /* * If deltaG hasn't switched signs when going the full distance * then we are heading in the appropriate direction, and diff --git a/Cantera/src/equil/vcs_solve.cpp b/Cantera/src/equil/vcs_solve.cpp index 5fe5907aa..059af1121 100644 --- a/Cantera/src/equil/vcs_solve.cpp +++ b/Cantera/src/equil/vcs_solve.cpp @@ -120,7 +120,7 @@ namespace VCSnonideal { PhaseParticipation.resize(nspecies0, nphase0, 0); phasePhi.resize(nphase0, 0.0); - wt.resize(nspecies0, 0.0); + m_molNumSpecies_new.resize(nspecies0, 0.0); dg.resize(nspecies0, 0.0); dgl.resize(nspecies0, 0.0); @@ -788,8 +788,8 @@ namespace VCSnonideal { for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { k = ind[kspec]; soln[kspec] = pub->w[k]; - wt[kspec] = pub->mf[k]; - m_feSpecies_curr[kspec] = pub->m_gibbsSpecies[k]; + m_molNumSpecies_new[kspec] = pub->mf[k]; + m_feSpecies_curr[kspec] = pub->m_gibbsSpecies[k]; } /* @@ -924,7 +924,7 @@ namespace VCSnonideal { pub->w[i] = 0.0; plogf("voltage species = %g\n", soln[k1]); } - pub->mf[i] = wt[k1]; + pub->mf[i] = m_molNumSpecies_new[k1]; pub->m_gibbsSpecies[i] = m_feSpecies_curr[k1]; pub->VolPM[i] = VolPM[k1]; } diff --git a/Cantera/src/equil/vcs_solve.h b/Cantera/src/equil/vcs_solve.h index c94b1053b..89728449c 100644 --- a/Cantera/src/equil/vcs_solve.h +++ b/Cantera/src/equil/vcs_solve.h @@ -496,7 +496,8 @@ public: //! Tentative value of the mole number vector. It's also used to store the //! mole fraction vector. - std::vector wt; + //std::vector wt; + std::vector m_molNumSpecies_new; //! Delta G(I) for the noncomponent species in the mechanism. /*! diff --git a/Cantera/src/equil/vcs_solve_TP.cpp b/Cantera/src/equil/vcs_solve_TP.cpp index a814d96cd..0c93f14ef 100644 --- a/Cantera/src/equil/vcs_solve_TP.cpp +++ b/Cantera/src/equil/vcs_solve_TP.cpp @@ -561,7 +561,7 @@ namespace VCSnonideal { plogf(" --- %s currently zeroed (SpStatus=%-2d):", SpName[kspec].c_str(), spStatus[irxn]); plogf("%3d DG = %11.4E WT = %11.4E W = %11.4E DS = %11.4E\n", - irxn, dg[irxn], wt[kspec], soln[kspec], ds[kspec]); + irxn, dg[irxn], m_molNumSpecies_new[kspec], soln[kspec], ds[kspec]); } #endif // HKM Alternative is to not allow ds[] = 0.0 phases @@ -572,7 +572,7 @@ namespace VCSnonideal { // This could change in the future. //if (dg[irxn] >= 0.0 || ds[kspec] <= 0.0) { if (dg[irxn] >= 0.0 ) { - wt[kspec] = soln[kspec]; + m_molNumSpecies_new[kspec] = soln[kspec]; ds[kspec] = 0.0; resurrect = false; #ifdef DEBUG_MODE @@ -626,17 +626,17 @@ namespace VCSnonideal { if (ds[kspec] > 0.0) { dx = ds[kspec] * 0.01; - wt[kspec] = soln[kspec] + dx; + m_molNumSpecies_new[kspec] = soln[kspec] + dx; } else { - wt[kspec] = TMoles * VCS_DELETE_PHASE_CUTOFF * 10.; - dx = wt[kspec] - soln[kspec]; + m_molNumSpecies_new[kspec] = TMoles * VCS_DELETE_PHASE_CUTOFF * 10.; + dx = m_molNumSpecies_new[kspec] - soln[kspec]; } ds[kspec] = dx; #ifdef DEBUG_MODE sprintf(ANOTE, "Born:IC=-1 to IC=1:DG=%11.4E", dg[irxn]); #endif } else { - wt[kspec] = soln[kspec]; + m_molNumSpecies_new[kspec] = soln[kspec]; ds[kspec] = 0.0; dx = 0.0; } @@ -649,7 +649,7 @@ namespace VCSnonideal { * to minor species. */ if (iti != 0) { - wt[kspec] = soln[kspec]; + m_molNumSpecies_new[kspec] = soln[kspec]; ds[kspec] = 0.0; dx = 0.0; #ifdef DEBUG_MODE @@ -657,7 +657,7 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { plogf(" --- "); plogf("%-12s", SpName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", - spStatus[irxn], soln[kspec], wt[kspec], + spStatus[irxn], soln[kspec], m_molNumSpecies_new[kspec], ds[kspec], ANOTE); plogendl(); } @@ -733,7 +733,7 @@ namespace VCSnonideal { * irxn loop if it is superconverged. */ if (fabs(dg[irxn]) <= tolmaj2) { - wt[kspec] = soln[kspec]; + m_molNumSpecies_new[kspec] = soln[kspec]; ds[kspec] = 0.0; dx = 0.0; #ifdef DEBUG_MODE @@ -741,7 +741,7 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { plogf(" --- "); plogf("%-12s", SpName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", - spStatus[irxn], soln[kspec], wt[kspec], + spStatus[irxn], soln[kspec], m_molNumSpecies_new[kspec], ds[kspec], ANOTE); plogendl(); } @@ -770,17 +770,17 @@ namespace VCSnonideal { /* * Form a tentative value of the new species moles */ - wt[kspec] = soln[kspec] + dx; + m_molNumSpecies_new[kspec] = soln[kspec] + dx; /* * Check for non-positive mole fraction of major species. * If we find one, we branch to a section below. Then, * depending upon the outcome, we branch to sections below, * or we restart the entire iteration. */ - if (wt[kspec] <= 0.0) { + if (m_molNumSpecies_new[kspec] <= 0.0) { #ifdef DEBUG_MODE sprintf(ANOTE, "initial nonpos moles= %11.3E", - wt[kspec]); + m_molNumSpecies_new[kspec]); #endif /* ************************************************* */ /* *** NON-POSITIVE MOLES OF MAJOR SPECIES ********* */ @@ -801,7 +801,7 @@ namespace VCSnonideal { */ dx = -0.9 * soln[kspec]; ds[kspec] = dx; - wt[kspec] = soln[kspec] + dx; + m_molNumSpecies_new[kspec] = soln[kspec] + dx; /* * Change major to minor if the current species * has a mole number that is less than 1/100 of the @@ -811,9 +811,9 @@ namespace VCSnonideal { * we can't call vcs_species_type() because the phase moles * would be wrong. */ - if (wt[kspec] < 0.005 * TMoles) { + if (m_molNumSpecies_new[kspec] < 0.005 * TMoles) { iph = PhaseID[kspec]; - if (wt[kspec] < (TPhMoles[iph] * 0.01)) { + if (m_molNumSpecies_new[kspec] < (TPhMoles[iph] * 0.01)) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- Major species changed to minor: "); @@ -849,8 +849,8 @@ namespace VCSnonideal { wx[j] = soln[j]; } } - wt[kspec] = soln[kspec] + dx; - if (wt[kspec] > 0.0) { + m_molNumSpecies_new[kspec] = soln[kspec] + dx; + if (m_molNumSpecies_new[kspec] > 0.0) { ds[kspec] = dx; #ifdef DEBUG_MODE sprintf(ANOTE, @@ -923,7 +923,7 @@ namespace VCSnonideal { if (im && iti != 0) { goto L_EQUILIB_CHECK; } - wt[kspec] = soln[kspec]; + m_molNumSpecies_new[kspec] = soln[kspec]; ds[kspec] = 0.0; dx = 0.0; } @@ -988,10 +988,10 @@ namespace VCSnonideal { #endif #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - wt[kspec] = soln[kspec] + ds[kspec]; + m_molNumSpecies_new[kspec] = soln[kspec] + ds[kspec]; plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", - spStatus[irxn], soln[kspec], wt[kspec], + spStatus[irxn], soln[kspec], m_molNumSpecies_new[kspec], ds[kspec], ANOTE); plogendl(); } @@ -1072,10 +1072,10 @@ namespace VCSnonideal { * consistent with a new estimate of the state of the system. */ for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { - wt[kspec] = soln[kspec] + ds[kspec]; - if (wt[kspec] < 0.0 && (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE)) { + m_molNumSpecies_new[kspec] = soln[kspec] + ds[kspec]; + if (m_molNumSpecies_new[kspec] < 0.0 && (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE)) { plogf("vcs_solve_TP: ERROR on step change wt[%d:%s]: %g < 0.0", - kspec, SpName[kspec].c_str(), wt[kspec]); + kspec, SpName[kspec].c_str(), m_molNumSpecies_new[kspec]); plogendl(); exit(-1); } @@ -1094,7 +1094,7 @@ namespace VCSnonideal { */ vcs_updateVP(1); //vcs_dfe(VCS_DATA_PTR(wt), 1, iti, 0, m_numSpeciesTot); - vcs_dfe(VCS_DATA_PTR(wt), 1, 0, 0, m_numSpeciesTot); + vcs_dfe(VCS_DATA_PTR(m_molNumSpecies_new), 1, 0, 0, m_numSpeciesTot); /* * Evaluate DeltaG for all components if ITI=0, and for * major components only if ITI NE 0 @@ -1120,7 +1120,7 @@ namespace VCSnonideal { vcs_Total_Gibbs(VCS_DATA_PTR(soln), VCS_DATA_PTR(m_feSpecies_old), VCS_DATA_PTR(TPhMoles))); plogf(" --- Total tentative Dimensionless Gibbs Free Energy = %20.13E", - vcs_Total_Gibbs(VCS_DATA_PTR(wt), VCS_DATA_PTR(m_feSpecies_curr), + vcs_Total_Gibbs(VCS_DATA_PTR(m_molNumSpecies_new), VCS_DATA_PTR(m_feSpecies_curr), VCS_DATA_PTR(TPhMoles1))); plogendl(); } @@ -1138,13 +1138,13 @@ namespace VCSnonideal { plogf(" FINAL MOLES INIT_DEL_G/RT TENT_DEL_G/RT FINAL_DELTA_G/RT\n"); for (i = 0; i < m_numComponents; ++i) { plogf(" --- %-12.12s", SpName[i].c_str()); - plogf(" %14.6E %14.6E %14.6E\n", soln[i], soln[i] + ds[i], wt[i]); + plogf(" %14.6E %14.6E %14.6E\n", soln[i], soln[i] + ds[i], m_molNumSpecies_new[i]); } for (kspec = m_numComponents; kspec < m_numSpeciesRdc; ++kspec) { irxn = kspec - m_numComponents; plogf(" --- %-12.12s", SpName[kspec].c_str()); plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", spStatus[irxn], - soln[kspec], soln[kspec]+ds[kspec], wt[kspec], dgl[irxn], + soln[kspec], soln[kspec]+ds[kspec], m_molNumSpecies_new[kspec], dgl[irxn], m_deltaGRxn_tmp[irxn], dg[irxn]); } print_space(26); @@ -1158,7 +1158,7 @@ namespace VCSnonideal { plogf(" Total moles of liquid = %15.7E\n", 0.0); } plogf(" Total New Dimensionless Gibbs Free Energy = %20.13E\n", - vcs_Total_Gibbs(VCS_DATA_PTR(wt), VCS_DATA_PTR(m_feSpecies_curr), + vcs_Total_Gibbs(VCS_DATA_PTR(m_molNumSpecies_new), VCS_DATA_PTR(m_feSpecies_curr), VCS_DATA_PTR(TPhMoles1))); plogf(" -----------------------------------------------------"); plogendl(); @@ -1181,14 +1181,14 @@ namespace VCSnonideal { for (i = 0; i < m_numComponents; ++i) { plogf(" --- %-12.12s", SpName[i].c_str()); plogf(" "); plogf("%14.6E%14.6E%14.6E%14.6E\n", soln[i], - wt[i], m_feSpecies_old[i], m_feSpecies_curr[i]); + m_molNumSpecies_new[i], m_feSpecies_old[i], m_feSpecies_curr[i]); } for (i = m_numComponents; i < m_numSpeciesRdc; ++i) { l1 = i - m_numComponents; plogf(" --- %-12.12s", SpName[i].c_str()); plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", spStatus[l1], soln[i], - wt[i], m_feSpecies_old[i], m_feSpecies_curr[i], + m_molNumSpecies_new[i], m_feSpecies_old[i], m_feSpecies_curr[i], dgl[l1], dg[l1]); } for (kspec = m_numSpeciesRdc; kspec < m_numSpeciesTot; ++kspec) { @@ -1196,7 +1196,7 @@ namespace VCSnonideal { plogf(" --- %-12.12s", SpName[kspec].c_str()); plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", spStatus[l1], soln[kspec], - wt[kspec], m_feSpecies_old[kspec], m_feSpecies_curr[kspec], + m_molNumSpecies_new[kspec], m_feSpecies_old[kspec], m_feSpecies_curr[kspec], dgl[l1], dg[l1]); } plogf(" ---"); print_space(56); @@ -1216,7 +1216,7 @@ namespace VCSnonideal { vcs_Total_Gibbs(VCS_DATA_PTR(soln), VCS_DATA_PTR(m_feSpecies_old), VCS_DATA_PTR(TPhMoles))); plogf(" --- Total New Dimensionless Gibbs Free Energy = %20.13E", - vcs_Total_Gibbs(VCS_DATA_PTR(wt), VCS_DATA_PTR(m_feSpecies_curr), + vcs_Total_Gibbs(VCS_DATA_PTR(m_molNumSpecies_new), VCS_DATA_PTR(m_feSpecies_curr), VCS_DATA_PTR(TPhMoles1))); plogendl(); if (m_VCount->Its > 550) { @@ -1242,7 +1242,7 @@ namespace VCSnonideal { * loop. */ vcs_dcopy(VCS_DATA_PTR(TPhMoles), VCS_DATA_PTR(TPhMoles1), NPhase); - vcs_dcopy(VCS_DATA_PTR(soln), VCS_DATA_PTR(wt), m_numSpeciesRdc); + vcs_dcopy(VCS_DATA_PTR(soln), VCS_DATA_PTR(m_molNumSpecies_new), m_numSpeciesRdc); vcs_dcopy(VCS_DATA_PTR(dgl), VCS_DATA_PTR(dg), m_numRxnRdc); vcs_dcopy(VCS_DATA_PTR(m_feSpecies_old), VCS_DATA_PTR(m_feSpecies_curr), m_numSpeciesRdc); @@ -1914,14 +1914,14 @@ namespace VCSnonideal { * Evaluate the final mole fractions * storring them in wt[] */ - vcs_vdzero(wt, m_numSpeciesTot); + vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot); for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { if (SSPhase[kspec]) { - wt[kspec] = 1.0; + m_molNumSpecies_new[kspec] = 1.0; } else { iph = PhaseID[kspec]; if (TPhMoles[iph] != 0.0) { - wt[kspec] = soln[kspec] / TPhMoles[iph]; + m_molNumSpecies_new[kspec] = soln[kspec] / TPhMoles[iph]; } else { /* * For MultiSpecies phases that are zeroed out, @@ -1931,7 +1931,7 @@ namespace VCSnonideal { */ i = indPhSp[kspec]; Vphase = VPhaseList[iph]; - wt[kspec] = Vphase->molefraction(i); + m_molNumSpecies_new[kspec] = Vphase->molefraction(i); } } } @@ -2011,7 +2011,7 @@ namespace VCSnonideal { { double dx; double w_kspec = soln[kspec]; - double *wt_kspec = VCS_DATA_PTR(wt) + kspec; + double *wt_kspec = VCS_DATA_PTR(m_molNumSpecies_new) + kspec; double wTrial; double *ds_kspec = VCS_DATA_PTR(ds) + kspec; double dg_irxn = dg[irxn]; @@ -2058,7 +2058,7 @@ namespace VCSnonideal { wTrial = w0 * ac0 / ac * dd; *wt_kspec = wTrial; - Vphase->setMolesFromVCS(VCS_DATA_PTR(wt)); + Vphase->setMolesFromVCS(VCS_DATA_PTR(m_molNumSpecies_new)); Vphase->sendToVCSActCoeff(VCS_DATA_PTR(ActCoeff)); double ac1 = ActCoeff[kspec]; double acprime = 0.0; @@ -2262,7 +2262,7 @@ namespace VCSnonideal { dgl[irxn] = 0.0; m_feSpecies_curr[kspec] = 0.0; m_feSpecies_old[kspec] = 0.0; - wt[kspec] = 0.0; + m_molNumSpecies_new[kspec] = 0.0; /* * Rearrange the data if the current species isn't the last active * species. @@ -2438,7 +2438,7 @@ namespace VCSnonideal { * Set the mole numbers of that species to zero. */ soln[kspec] = 0.0; - wt[kspec] = 0.0; + m_molNumSpecies_new[kspec] = 0.0; ds[kspec] = 0.0; /* * Change the status flag of the species to that of an @@ -2473,7 +2473,7 @@ namespace VCSnonideal { if (PhaseID[kspec] == iph) { irxn = kspec - m_numComponents; soln[kspec] = 0.0; - wt[kspec] = 0.0; + m_molNumSpecies_new[kspec] = 0.0; ds[kspec] = 0.0; spStatus[irxn] = VCS_SPECIES_ZEROEDPHASE; @@ -2746,9 +2746,9 @@ namespace VCSnonideal { } #endif - dptr = VCS_DATA_PTR(wt); + dptr = VCS_DATA_PTR(m_molNumSpecies_new); for (kspec = 0; kspec < m_numSpeciesRdc; ++kspec) { - wt[kspec] = soln[kspec] + al * ds[kspec]; + m_molNumSpecies_new[kspec] = soln[kspec] + al * ds[kspec]; } for (iph = 0; iph < NPhase; iph++) { TPhMoles1[iph] = TPhMoles[iph] + al * DelTPhMoles[iph]; @@ -4582,7 +4582,7 @@ namespace VCSnonideal { Vphase->setMolesFromVCSCheck(VCS_DATA_PTR(soln), VCS_DATA_PTR(TPhMoles), i); } else if (place == 1) { - Vphase->setMolesFromVCSCheck(VCS_DATA_PTR(wt), + Vphase->setMolesFromVCSCheck(VCS_DATA_PTR(m_molNumSpecies_new), VCS_DATA_PTR(TPhMoles1), i); } else { plogf("we shouldn't be here\n"); @@ -4671,7 +4671,7 @@ namespace VCSnonideal { vcsUtil_stsw(SpName, k1, k2); SWAP(soln[k1], soln[k2], t1); SWAP(SpeciesUnknownType[k1], SpeciesUnknownType[k2], j); - SWAP(wt[k1], wt[k2], t1); + SWAP(m_molNumSpecies_new[k1], m_molNumSpecies_new[k2], t1); SWAP(m_SSfeSpecies[k1], m_SSfeSpecies[k2], t1); SWAP(m_spSize[k1], m_spSize[k2], t1); SWAP(m_feSpecies_curr[k1], m_feSpecies_curr[k2], t1);