From 7b4b9702539722b5d534731fc7c30e54b20f9f29 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Fri, 16 May 2008 15:25:08 +0000 Subject: [PATCH] Name changes only --- Cantera/src/equil/vcs_Gibbs.cpp | 2 +- Cantera/src/equil/vcs_TP.cpp | 2 +- Cantera/src/equil/vcs_elem.cpp | 19 +- Cantera/src/equil/vcs_elem_rearrange.cpp | 10 +- Cantera/src/equil/vcs_inest.cpp | 22 +- Cantera/src/equil/vcs_prep.cpp | 10 +- Cantera/src/equil/vcs_report.cpp | 14 +- Cantera/src/equil/vcs_rxnadj.cpp | 31 +-- Cantera/src/equil/vcs_solve.cpp | 34 +-- Cantera/src/equil/vcs_solve.h | 24 +- Cantera/src/equil/vcs_solve_TP.cpp | 282 +++++++++++------------ Cantera/src/equil/vcs_species_thermo.cpp | 2 +- 12 files changed, 231 insertions(+), 221 deletions(-) diff --git a/Cantera/src/equil/vcs_Gibbs.cpp b/Cantera/src/equil/vcs_Gibbs.cpp index ffcc0567b..27b514e62 100644 --- a/Cantera/src/equil/vcs_Gibbs.cpp +++ b/Cantera/src/equil/vcs_Gibbs.cpp @@ -71,7 +71,7 @@ namespace VCSnonideal { double g = 0.0; double phaseMols = 0.0; for (int kspec = 0; kspec < m_numSpeciesRdc; ++kspec) { - if (PhaseID[kspec] == iphase) { + if (m_phaseID[kspec] == iphase) { g += w[kspec] * fe[kspec]; phaseMols += w[kspec]; } diff --git a/Cantera/src/equil/vcs_TP.cpp b/Cantera/src/equil/vcs_TP.cpp index 01d67caa5..5162d37d1 100644 --- a/Cantera/src/equil/vcs_TP.cpp +++ b/Cantera/src/equil/vcs_TP.cpp @@ -184,7 +184,7 @@ namespace VCSnonideal { * potential with the value of the standard state chemical * potential. This value doesn't change during the calculation */ - if (SSPhase[i]) { + if (m_SSPhase[i]) { m_feSpecies_curr[i] = m_SSfeSpecies[i]; } } diff --git a/Cantera/src/equil/vcs_elem.cpp b/Cantera/src/equil/vcs_elem.cpp index 6b57874ac..1ef877a5d 100644 --- a/Cantera/src/equil/vcs_elem.cpp +++ b/Cantera/src/equil/vcs_elem.cpp @@ -147,7 +147,7 @@ namespace VCSnonideal { elemAbundPhase[j] = 0.0; for (i = 0; i < m_numSpeciesTot; ++i) { if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - if (PhaseID[i] == iphase) { + if (m_phaseID[i] == iphase) { elemAbundPhase[j] += m_formulaMatrix[j][i] * m_molNumSpecies_old[i]; } } @@ -305,6 +305,7 @@ namespace VCSnonideal { int elType = m_elType[i]; if (elType == VCS_ELEM_TYPE_ABSPOS) { for (kspec = 0; kspec < m_numSpeciesTot; kspec++) { + int irxn = kspec - m_numComponents; if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { double atomComp = m_formulaMatrix[i][kspec]; if (atomComp > 0.0) { @@ -315,22 +316,22 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 3) { plogf(" --- vcs_elcorr: Reduced species %s from %g to %g due to %s max bounds constraint\n", m_speciesName[kspec].c_str(), m_molNumSpecies_old[kspec], - maxPermissible, ElName[i].c_str()); + maxPermissible, m_elementName[i].c_str()); } #endif m_molNumSpecies_old[kspec] = maxPermissible; changed = true; if (m_molNumSpecies_old[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF) { m_molNumSpecies_old[kspec] = 0.0; - if (SSPhase[kspec]) { - spStatus[kspec] = VCS_SPECIES_ZEROEDSS; + if (m_SSPhase[kspec]) { + m_rxnStatus[kspec] = VCS_SPECIES_ZEROEDSS; } else { - spStatus[kspec] = VCS_SPECIES_ZEROEDMS; + m_rxnStatus[kspec] = VCS_SPECIES_ZEROEDMS; } #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- vcs_elcorr: Zeroed species %s and changed status to %d due to max bounds constraint\n", - m_speciesName[kspec].c_str(), spStatus[kspec]); + m_speciesName[kspec].c_str(), m_rxnStatus[irxn]); } #endif } @@ -385,7 +386,7 @@ namespace VCSnonideal { if (tmp > 0.0) { m_molNumSpecies_old[i] = tmp; } else { - if (SSPhase[i]) { + if (m_SSPhase[i]) { m_molNumSpecies_old[i] = 0.0; } else { m_molNumSpecies_old[i] = m_molNumSpecies_old[i] * 0.0001; @@ -398,7 +399,7 @@ namespace VCSnonideal { if (tmp > 0.0) { m_molNumSpecies_old[i] = tmp; } else { - if (SSPhase[i]) { + if (m_SSPhase[i]) { m_molNumSpecies_old[i] = 0.0; } else { m_molNumSpecies_old[i] = m_molNumSpecies_old[i] * 0.0001; @@ -584,7 +585,7 @@ namespace VCSnonideal { plogf(" --- Elem_Abund: Correct Initial " " Final\n"); for (i = 0; i < m_numElemConstraints; ++i) { - plogf(" --- "); plogf("%-2.2s", ElName[i].c_str()); + plogf(" --- "); plogf("%-2.2s", m_elementName[i].c_str()); plogf(" %20.12E %20.12E %20.12E\n", m_elemAbundancesGoal[i], ga_save[i], m_elemAbundances[i]); } plogf(" --- Diff_Norm: %20.12E %20.12E\n", diff --git a/Cantera/src/equil/vcs_elem_rearrange.cpp b/Cantera/src/equil/vcs_elem_rearrange.cpp index f84671eb0..38c8c67e9 100644 --- a/Cantera/src/equil/vcs_elem_rearrange.cpp +++ b/Cantera/src/equil/vcs_elem_rearrange.cpp @@ -107,7 +107,7 @@ namespace VCSnonideal { */ k = m_numElemConstraints; for (ielem = jr; ielem < m_numElemConstraints; ielem++) { - if (ElActive[ielem]) { + if (m_elementActive[ielem]) { if (aw[ielem] != test) { k = ielem; break; @@ -188,9 +188,9 @@ namespace VCSnonideal { if (jr != k) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - plogf(" --- "); plogf("%-2.2s", (ElName[k]).c_str()); + plogf(" --- "); plogf("%-2.2s", (m_elementName[k]).c_str()); plogf("(%9.2g) replaces ", m_elemAbundancesGoal[k]); - plogf("%-2.2s", (ElName[jr]).c_str()); + plogf("%-2.2s", (m_elementName[jr]).c_str()); plogf("(%9.2g) as element %3d", m_elemAbundancesGoal[jr], jr); plogendl(); } @@ -250,11 +250,11 @@ namespace VCSnonideal { vcsUtil_dsw(VCS_DATA_PTR(m_elemAbundances), ipos, jpos); vcsUtil_isw(VCS_DATA_PTR(IndEl), ipos, jpos); vcsUtil_isw(VCS_DATA_PTR(m_elType), ipos, jpos); - vcsUtil_isw(VCS_DATA_PTR(ElActive), ipos, jpos); + vcsUtil_isw(VCS_DATA_PTR(m_elementActive), ipos, jpos); for (j = 0; j < m_numSpeciesTot; ++j) { SWAP(m_formulaMatrix[ipos][j], m_formulaMatrix[jpos][j], dtmp); } - vcsUtil_stsw(ElName, ipos, jpos); + vcsUtil_stsw(m_elementName, ipos, jpos); } } diff --git a/Cantera/src/equil/vcs_inest.cpp b/Cantera/src/equil/vcs_inest.cpp index 9d97d6b20..2e144e6b9 100644 --- a/Cantera/src/equil/vcs_inest.cpp +++ b/Cantera/src/equil/vcs_inest.cpp @@ -113,12 +113,12 @@ namespace VCSnonideal { plogf("%s Element Goal Actual\n", pprefix); int jj = 0; for (int j = 0; j < m_numElemConstraints; j++) { - if (ElActive[j]) { + if (m_elementActive[j]) { double tmp = 0.0; for (kspec = 0; kspec < nspecies; ++kspec) { tmp += m_formulaMatrix[j][kspec] * molNum[kspec]; } - plogf("%s ", pprefix); plogf(" %-9.9s", (ElName[j]).c_str()); + plogf("%s ", pprefix); plogf(" %-9.9s", (m_elementName[j]).c_str()); plogf(" %12.3g %12.3g\n", m_elemAbundancesGoal[j], tmp); jj++; } @@ -134,14 +134,14 @@ namespace VCSnonideal { */ vcs_dzero(VCS_DATA_PTR(m_deltaMolNumSpecies), nspecies); for (kspec = 0; kspec < nspecies; ++kspec) { - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; Vphase = VPhaseList[iph]; if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (molNum[kspec] <= 0.0) { /* * HKM Should eventually include logic here for non SS phases */ - if (!SSPhase[kspec]) { + if (!m_SSPhase[kspec]) { molNum[kspec] = 1.0e-30; } } @@ -152,7 +152,7 @@ namespace VCSnonideal { if (Vphase->Existence == 0) { Vphase->Existence = 1; } - } else if (SSPhase[kspec]) { + } else if (m_SSPhase[kspec]) { Vphase->Existence = 0; } } @@ -179,7 +179,7 @@ namespace VCSnonideal { } for (kspec = 0; kspec < m_numComponents; ++kspec) { if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { - m_tPhaseMoles_new[PhaseID[kspec]] += molNum[kspec]; + m_tPhaseMoles_new[m_phaseID[kspec]] += molNum[kspec]; } } TMolesMultiphase = 0.0; @@ -199,8 +199,8 @@ namespace VCSnonideal { for (kspec = 0; kspec < m_numComponents; ++kspec) { if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { - if (! SSPhase[kspec]) { - iph = PhaseID[kspec]; + if (! m_SSPhase[kspec]) { + iph = m_phaseID[kspec]; m_feSpecies_curr[kspec] += log(m_molNumSpecies_new[kspec] / m_tPhaseMoles_old[iph]); } } else { @@ -237,8 +237,8 @@ namespace VCSnonideal { * doesn't exist in the estimate, it doesn't come into * existence here. */ - if (! SSPhase[kspec]) { - iph = PhaseID[kspec]; + if (! m_SSPhase[kspec]) { + iph = m_phaseID[kspec]; if (m_deltaGRxn_new[irxn] > xtphMax[iph]) m_deltaGRxn_new[irxn] = 0.8 * xtphMax[iph]; if (m_deltaGRxn_new[irxn] < xtphMin[iph]) m_deltaGRxn_new[irxn] = 0.8 * xtphMin[iph]; /* @@ -268,7 +268,7 @@ namespace VCSnonideal { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { plogf("%sdirection (", pprefix); plogf("%-12.12s", m_speciesName[kspec].c_str()); plogf(") = %g", m_deltaMolNumSpecies[kspec]); - if (SSPhase[kspec]) { + if (m_SSPhase[kspec]) { if (molNum[kspec] > 0.0) { plogf(" (ssPhase exists at w = %g moles)", molNum[kspec]); } else { diff --git a/Cantera/src/equil/vcs_prep.cpp b/Cantera/src/equil/vcs_prep.cpp index 9bc1b6cb5..ec951e170 100644 --- a/Cantera/src/equil/vcs_prep.cpp +++ b/Cantera/src/equil/vcs_prep.cpp @@ -43,7 +43,7 @@ namespace VCSnonideal { std::vector numPhSpecies(m_numPhases, 0); for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { - numPhSpecies[PhaseID[kspec]]++; + numPhSpecies[m_phaseID[kspec]]++; } /* * Handle the special case of a single species in a phase that @@ -71,10 +71,10 @@ namespace VCSnonideal { * single species phase or not. */ for (kspec = 0; kspec < m_numSpeciesTot; kspec++) { - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; Vphase = VPhaseList[iph]; - if (Vphase->SingleSpecies) SSPhase[kspec] = TRUE; - else SSPhase[kspec] = FALSE; + if (Vphase->SingleSpecies) m_SSPhase[kspec] = TRUE; + else m_SSPhase[kspec] = FALSE; } } @@ -141,7 +141,7 @@ namespace VCSnonideal { } for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { - int pID = PhaseID[kspec]; + int pID = m_phaseID[kspec]; int spPhIndex = indPhSp[kspec]; vcs_VolPhase *vPhase = VPhaseList[pID]; vcs_SpeciesProperties *spProp = vPhase->ListSpeciesPtr[spPhIndex]; diff --git a/Cantera/src/equil/vcs_report.cpp b/Cantera/src/equil/vcs_report.cpp index 6a73a30e5..916c4067f 100644 --- a/Cantera/src/equil/vcs_report.cpp +++ b/Cantera/src/equil/vcs_report.cpp @@ -231,7 +231,7 @@ int VCS_SOLVE::vcs_report(int iconv) plogf(" | |\n"); plogf(" | Element |"); for (j = 0; j < m_numElemConstraints; j++) { - plogf(" %10.10s", (ElName[j]).c_str()); + plogf(" %10.10s", (m_elementName[j]).c_str()); } plogf(" | |\n"); plogf(" PhaseName |KMolTarget |"); @@ -291,9 +291,9 @@ int VCS_SOLVE::vcs_report(int iconv) plogf("\nElemental Abundances (kmol): "); plogf(" Actual Target Type ElActive\n"); for (i = 0; i < m_numElemConstraints; ++i) { - print_space(26); plogf("%-2.2s", (ElName[i]).c_str()); + print_space(26); plogf("%-2.2s", (m_elementName[i]).c_str()); plogf("%20.12E %20.12E", m_elemAbundances[i], m_elemAbundancesGoal[i]); - plogf(" %3d %3d\n", m_elType[i], ElActive[i]); + plogf(" %3d %3d\n", m_elType[i], m_elementActive[i]); } plogf("\n"); @@ -312,7 +312,7 @@ int VCS_SOLVE::vcs_report(int iconv) print_line("-", 115); for (i = 0; i < nspecies; ++i) { l = sortindex[i]; - int pid = PhaseID[l]; + int pid = m_phaseID[l]; plogf(" %-12.12s", m_speciesName[l].c_str()); plogf(" %14.7E ", m_molNumSpecies_old[l]); plogf("%14.7E ", m_SSfeSpecies[l]); @@ -327,12 +327,14 @@ int VCS_SOLVE::vcs_report(int iconv) if (tpmoles > 0.0 && m_molNumSpecies_old[l] > 0.0) { lx = log(m_molNumSpecies_old[l]) - log(tpmoles); } else { - lx = m_feSpecies_curr[l] - m_SSfeSpecies[l] - log(m_actCoeffSpecies_old[l]) + SpecLnMnaught[l]; + lx = m_feSpecies_curr[l] - m_SSfeSpecies[l] + - log(m_actCoeffSpecies_old[l]) + SpecLnMnaught[l]; } } plogf("%14.7E |", lx); plogf("%14.7E | ", eContrib); - double tmp = m_SSfeSpecies[l] + log(m_actCoeffSpecies_old[l]) + lx - SpecLnMnaught[l] + eContrib; + double tmp = m_SSfeSpecies[l] + log(m_actCoeffSpecies_old[l]) + + lx - SpecLnMnaught[l] + eContrib; if (fabs(m_feSpecies_curr[l] - tmp) > 1.0E-8) { plogf("\n\t\twe have a problem - doesn't add up\n"); exit(-1); diff --git a/Cantera/src/equil/vcs_rxnadj.cpp b/Cantera/src/equil/vcs_rxnadj.cpp index f0a7d1664..1c5687be8 100644 --- a/Cantera/src/equil/vcs_rxnadj.cpp +++ b/Cantera/src/equil/vcs_rxnadj.cpp @@ -73,7 +73,7 @@ namespace VCSnonideal { kspec = ir[irxn]; dnPhase_irxn = m_deltaMolNumPhase[irxn]; - if (m_molNumSpecies_old[kspec] == 0.0 && (! SSPhase[kspec])) { + if (m_molNumSpecies_old[kspec] == 0.0 && (! m_SSPhase[kspec])) { /* *******************************************************************/ /* **** MULTISPECIES PHASE WITH total moles equal to zero ************/ /* *******************************************************************/ @@ -86,7 +86,7 @@ namespace VCSnonideal { (void) sprintf(ANOTE, "MultSpec: come alive DG = %11.3E", m_deltaGRxn_new[irxn]); #endif m_deltaMolNumSpecies[kspec] = 1.0e-10; - spStatus[irxn] = VCS_SPECIES_MAJOR; + m_rxnStatus[irxn] = VCS_SPECIES_MAJOR; --(m_numRxnMinorZeroed); } else { #ifdef DEBUG_MODE @@ -109,7 +109,8 @@ namespace VCSnonideal { #ifdef DEBUG_MODE sprintf(ANOTE,"Skipped: converged DG = %11.3E\n", m_deltaGRxn_new[irxn]); plogf(" --- "); plogf("%-12.12s", m_speciesName[kspec].c_str()); - plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], ANOTE); + plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], + m_deltaMolNumSpecies[kspec], ANOTE); #endif continue; } @@ -117,10 +118,10 @@ namespace VCSnonideal { * Don't calculate for minor or nonexistent species if * their values are to be decreasing anyway. */ - if (spStatus[irxn] <= VCS_SPECIES_MINOR && m_deltaGRxn_new[irxn] >= 0.0) { + if (m_rxnStatus[irxn] <= VCS_SPECIES_MINOR && m_deltaGRxn_new[irxn] >= 0.0) { #ifdef DEBUG_MODE sprintf(ANOTE,"Skipped: IC = %3d and DG >0: %11.3E\n", - spStatus[irxn], m_deltaGRxn_new[irxn]); + m_rxnStatus[irxn], m_deltaGRxn_new[irxn]); plogf(" --- "); plogf("%-12.12s", m_speciesName[kspec].c_str()); plogf(" %12.4E %12.4E | %s\n", m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec], ANOTE); @@ -130,10 +131,12 @@ namespace VCSnonideal { /* * Start of the regular processing */ - if (SSPhase[kspec]) s = 0.0; + if (m_SSPhase[kspec]) s = 0.0; else s = 1.0 / m_molNumSpecies_old[kspec]; for (j = 0; j < m_numComponents; ++j) { - if (! SSPhase[j]) s += SQUARE(m_stoichCoeffRxnMatrix[irxn][j]) / m_molNumSpecies_old[j]; + if (! m_SSPhase[j]) { + s += SQUARE(m_stoichCoeffRxnMatrix[irxn][j]) / m_molNumSpecies_old[j]; + } } for (j = 0; j < m_numPhases; j++) { if (! (VPhaseList[j])->SingleSpecies) { @@ -190,13 +193,13 @@ namespace VCSnonideal { */ if (dss != 0.0) { m_molNumSpecies_old[kspec] += dss; - m_tPhaseMoles_old[PhaseID[kspec]] += dss; + m_tPhaseMoles_old[m_phaseID[kspec]] += dss; for (j = 0; j < m_numComponents; ++j) { m_molNumSpecies_old[j] += dss * m_stoichCoeffRxnMatrix[irxn][j]; - m_tPhaseMoles_old[PhaseID[j]] += dss * m_stoichCoeffRxnMatrix[irxn][j]; + m_tPhaseMoles_old[m_phaseID[j]] += dss * m_stoichCoeffRxnMatrix[irxn][j]; } m_molNumSpecies_old[k] = 0.0; - m_tPhaseMoles_old[PhaseID[k]] = 0.0; + m_tPhaseMoles_old[m_phaseID[k]] = 0.0; #ifdef DEBUG_MODE plogf(" --- vcs_st2 Special section to delete "); plogf("%-12.12s", m_speciesName[k].c_str()); @@ -277,7 +280,7 @@ namespace VCSnonideal { double s; double *sc_irxn; kspec = ir[irxn]; - kph = PhaseID[kspec]; + kph = m_phaseID[kspec]; sc_irxn = m_stoichCoeffRxnMatrix[irxn]; /* * First the diagonal term of the Jacobian @@ -288,13 +291,13 @@ namespace VCSnonideal { * So, it's not too expensive to calculate. */ for (l = 0; l < m_numComponents; l++) { - if (!SSPhase[l]) { + if (!m_SSPhase[l]) { for (k = 0; k < m_numComponents; ++k) { - if (PhaseID[k] == PhaseID[l]) { + if (m_phaseID[k] == m_phaseID[l]) { s += sc_irxn[k] * sc_irxn[l] * dLnActCoeffdMolNum[k][l]; } } - if (kph == PhaseID[l]) { + if (kph == m_phaseID[l]) { s += sc_irxn[l] * (dLnActCoeffdMolNum[kspec][l] + dLnActCoeffdMolNum[l][kspec]); } } diff --git a/Cantera/src/equil/vcs_solve.cpp b/Cantera/src/equil/vcs_solve.cpp index ab5514740..ebc2ff553 100644 --- a/Cantera/src/equil/vcs_solve.cpp +++ b/Cantera/src/equil/vcs_solve.cpp @@ -161,19 +161,19 @@ namespace VCSnonideal { ir.resize(nspecies0, 0); /* Initialize all species to be major species */ - spStatus.resize(nspecies0, 1); + m_rxnStatus.resize(nspecies0, 1); - SSPhase.resize(2*nspecies0, 0); - PhaseID.resize(nspecies0, 0); + m_SSPhase.resize(2*nspecies0, 0); + m_phaseID.resize(nspecies0, 0); m_numElemConstraints = nelements; - ElName.resize(nelements, std::string("")); + m_elementName.resize(nelements, std::string("")); m_speciesName.resize(nspecies0, std::string("")); m_elType.resize(nelements, VCS_ELEM_TYPE_ABSPOS); - ElActive.resize(nelements, 1); + m_elementActive.resize(nelements, 1); /* * Malloc space for activity coefficients for all species * -> Set it equal to one. @@ -622,7 +622,7 @@ namespace VCSnonideal { * ir[] -> will be done below once nc is defined. * ic[] -> Define all species to be major species, initially. */ - for (i = 0; i < nspecies; i++) spStatus[i] = VCS_SPECIES_MAJOR; + for (i = 0; i < nspecies; i++) m_rxnStatus[i] = VCS_SPECIES_MAJOR; /* * PhaseID: Fill in the species to phase mapping * -> Check for bad values at the same time. @@ -638,7 +638,7 @@ namespace VCSnonideal { plogf("\tAllowed values: 0 to %d\n", nph - 1); return VCS_PUB_BAD; } - PhaseID[kspec] = pub->PhaseID[kspec]; + m_phaseID[kspec] = pub->PhaseID[kspec]; indPhSp[kspec] = numPhSp[iph]; numPhSp[iph]++; } @@ -653,7 +653,7 @@ namespace VCSnonideal { } else { if (m_numPhases == 1) { for (kspec = 0; kspec < nspecies; kspec++) { - PhaseID[kspec] = 0; + m_phaseID[kspec] = 0; indPhSp[kspec] = kspec; } } else { @@ -666,16 +666,16 @@ namespace VCSnonideal { * Copy over the element types */ m_elType.resize(nelements, VCS_ELEM_TYPE_ABSPOS); - ElActive.resize(nelements, 1); + m_elementActive.resize(nelements, 1); /* * Copy over the element names */ for (i = 0; i < nelements; i++) { - ElName[i] = pub->ElName[i]; + m_elementName[i] = pub->ElName[i]; m_elType[i] = pub->m_elType[i]; - ElActive[i] = pub->ElActive[i]; - if (!strncmp(ElName[i].c_str(), "cn_", 3)) { + m_elementActive[i] = pub->ElActive[i]; + if (!strncmp(m_elementName[i].c_str(), "cn_", 3)) { m_elType[i] = VCS_ELEM_TYPE_CHARGENEUTRALITY; if (pub->m_elType[i] != VCS_ELEM_TYPE_CHARGENEUTRALITY) { plogf("we have an inconsistency!\n"); @@ -739,9 +739,9 @@ namespace VCSnonideal { * Copy the title info */ if (pub->Title.size() == 0) { - Title = "Unspecified Problem Title"; + m_title = "Unspecified Problem Title"; } else { - Title = pub->Title; + m_title = pub->Title; } /* @@ -807,11 +807,11 @@ namespace VCSnonideal { * Try to do the best job at guessing at the title */ if (pub->Title.size() == 0) { - if (Title.size() == 0) { - Title = "Unspecified Problem Title"; + if (m_title.size() == 0) { + m_title = "Unspecified Problem Title"; } } else { - Title = pub->Title; + m_title = pub->Title; } /* diff --git a/Cantera/src/equil/vcs_solve.h b/Cantera/src/equil/vcs_solve.h index aa0bd09b6..b9fd68e4e 100644 --- a/Cantera/src/equil/vcs_solve.h +++ b/Cantera/src/equil/vcs_solve.h @@ -1168,9 +1168,13 @@ public: */ std::vector ir; - //! Major - Minor status Vector for the noncomponent + //! Major -Minor status vector for the formation reaction /*! - * species irxn : 1 -> Major player VCS_SPECIES_MAJOR + * The index for this is rxn. The species that this is refereing + * to is + * kspec = irxn + m_numComponents + * + * formation rxn irxn : 1 -> Major player VCS_SPECIES_MAJOR * 0 -> Minor player VCS_SPECIES_MINOR * -1 -> Mole number is zero * in inactive phase VCS_SPECIES_ZEROEDPHASE @@ -1180,15 +1184,15 @@ public: * in a stoich phase - VCS_SPECIES_ZEREODSS * -4 -> Species is deleted * - VCS_SPECIES_DELETED - * -> Length equal to number of - * non-components*/ - std::vector spStatus; + * -> Length equal to number of non-components + */ + std::vector m_rxnStatus; //! Mapping from the species number to the phase number - std::vector PhaseID; + std::vector m_phaseID; //! Boolean indicating whether a species belongs to a single-species phase - std::vector SSPhase; + std::vector m_SSPhase; //! Species string name for the kth species @@ -1201,7 +1205,7 @@ public: /*! * ElName[j] = String containing element names */ - std::vector ElName; + std::vector m_elementName; //! Type of the element constraint /*! @@ -1225,7 +1229,7 @@ public: * The default is true * Length = nelements */ - std::vector ElActive; + std::vector m_elementActive; //! Array of Phase Structures /*! @@ -1234,7 +1238,7 @@ public: std::vector VPhaseList; //! String containing the title of the run - std::string Title; + std::string m_title; //! This specifies the current state of units for the Gibbs free energy //! properties in the program. diff --git a/Cantera/src/equil/vcs_solve_TP.cpp b/Cantera/src/equil/vcs_solve_TP.cpp index c08b6189b..5e20da319 100644 --- a/Cantera/src/equil/vcs_solve_TP.cpp +++ b/Cantera/src/equil/vcs_solve_TP.cpp @@ -60,7 +60,7 @@ namespace VCSnonideal { std::vector dchange(m_numPhases, 0.0); for (int k = 0; k < kspec; k++) { if (m_speciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - int iph = PhaseID[k]; + int iph = m_phaseID[k]; dchange[iph] += dsLocal[k]; } } @@ -177,7 +177,7 @@ namespace VCSnonideal { } if (print_lvl != 0) { plogf("VCS CALCULATION METHOD\n\n "); - plogf("%s\n", Title.c_str()); + plogf("%s\n", m_title.c_str()); plogf("\n\n%5d SPECIES%8d ELEMENTS", m_numSpeciesTot, m_numElemConstraints); plogf("%16d COMPONENTS\n%5d PHASE1 SPECIES", m_numComponents, ((VPhaseList[0])->NVolSpecies)); @@ -200,7 +200,7 @@ namespace VCSnonideal { plogf("\n ELEMENTAL ABUNDANCES CORRECT"); plogf(" FROM ESTIMATE Type\n\n"); for (i = 0; i < m_numElemConstraints; ++i) { - print_space(26); plogf("%-2.2s", (ElName[i]).c_str()); + print_space(26); plogf("%-2.2s", (m_elementName[i]).c_str()); plogf("%20.12E%20.12E %3d\n", m_elemAbundancesGoal[i], m_elemAbundances[i], m_elType[i]); } @@ -231,7 +231,7 @@ namespace VCSnonideal { print_space(29); plogf(" STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type\n\n"); print_space(14); - for (i = 0; i < m_numElemConstraints; ++i) plogf(" %-2.2s", ElName[i].c_str()); + for (i = 0; i < m_numElemConstraints; ++i) plogf(" %-2.2s", m_elementName[i].c_str()); plogf(" SI(I)\n"); RT = vcs_nondimMult_TP(m_VCS_UnitsFormat, m_temperature); for (i = 0; i < m_numSpeciesTot; ++i) { @@ -239,9 +239,9 @@ namespace VCSnonideal { for (j = 0; j < m_numElemConstraints; ++j) { plogf("%3g", m_formulaMatrix[j][i]); } - if (PhaseID[i] == 0) { + if (m_phaseID[i] == 0) { plogf(" 1"); - } else if (PhaseID[i] == 1) { + } else if (m_phaseID[i] == 1) { if (liqphase) plogf(" 2"); else plogf(" 0"); } else { @@ -316,9 +316,9 @@ namespace VCSnonideal { m_numRxnMinorZeroed = 0; for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { kspec = ir[irxn]; - spStatus[irxn] = vcs_species_type(kspec); - if (spStatus[irxn] == VCS_SPECIES_MINOR) { - spStatus[irxn] = VCS_SPECIES_MAJOR; + m_rxnStatus[irxn] = vcs_species_type(kspec); + if (m_rxnStatus[irxn] == VCS_SPECIES_MINOR) { + m_rxnStatus[irxn] = VCS_SPECIES_MAJOR; #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { plogf(" --- Minor species changed to major: "); @@ -327,7 +327,7 @@ namespace VCSnonideal { } #endif } - if (spStatus[irxn] != VCS_SPECIES_MAJOR) { + if (m_rxnStatus[irxn] != VCS_SPECIES_MAJOR) { ++m_numRxnMinorZeroed; } } @@ -502,13 +502,13 @@ namespace VCSnonideal { for (irxn = 0; irxn < m_numRxnRdc; irxn++) { kspec = ir[irxn]; sc_irxn = m_stoichCoeffRxnMatrix[irxn]; - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; Vphase = VPhaseList[iph]; #ifdef DEBUG_MODE ANOTE[0] = '\0'; #endif - if (spStatus[irxn] == VCS_SPECIES_INTERFACIALVOLTAGE) { + if (m_rxnStatus[irxn] == VCS_SPECIES_INTERFACIALVOLTAGE) { /********************************************************************/ /************************ VOLTAGE SPECIES ***************************/ /********************************************************************/ @@ -519,7 +519,7 @@ namespace VCSnonideal { #endif m_deltaMolNumSpecies[kspec] = dx; } - else if (spStatus[irxn] < VCS_SPECIES_MINOR) { + else if (m_rxnStatus[irxn] < VCS_SPECIES_MINOR) { /********************************************************************/ /********************** ZEROED OUT SPECIES **************************/ /********************************************************************/ @@ -527,7 +527,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 3) { plogf(" --- %s currently zeroed (SpStatus=%-2d):", - m_speciesName[kspec].c_str(), spStatus[irxn]); + m_speciesName[kspec].c_str(), m_rxnStatus[irxn]); plogf("%3d DG = %11.4E WT = %11.4E W = %11.4E DS = %11.4E\n", irxn, m_deltaGRxn_new[irxn], m_molNumSpecies_new[kspec], m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec]); @@ -554,7 +554,7 @@ namespace VCSnonideal { //if (vcs_debug_print_lvl >= 2) { //plogf(" --- "); plogf("%-12s", m_speciesName[kspec]); //plogf("%3d%11.4E%11.4E%11.4E | %s\n", - // spStatus[irxn], w[kspec], wt[kspec], + // m_rxnStatus[irxn], w[kspec], wt[kspec], // ds[kspec], ANOTE); //} #endif @@ -568,7 +568,7 @@ namespace VCSnonideal { if (maxPermissible < VCS_DELETE_MINORSPECIES_CUTOFF) { #ifdef DEBUG_MODE sprintf(ANOTE, "Species stays zeroed even though dG neg, because of %s elemAbund", - ElName[j].c_str()); + m_elementName[j].c_str()); #endif resurrect = false; break; @@ -589,7 +589,7 @@ namespace VCSnonideal { plogf("%-12s\n", m_speciesName[kspec].c_str()); } #endif - spStatus[irxn] = VCS_SPECIES_MAJOR; + m_rxnStatus[irxn] = VCS_SPECIES_MAJOR; im = FALSE; MajorSpeciesHaveConverged = false; if (m_deltaMolNumSpecies[kspec] > 0.0) { @@ -609,7 +609,7 @@ namespace VCSnonideal { m_deltaMolNumSpecies[kspec] = 0.0; dx = 0.0; } - } else if (spStatus[irxn] == VCS_SPECIES_MINOR) { + } else if (m_rxnStatus[irxn] == VCS_SPECIES_MINOR) { /********************************************************************/ /***************************** MINOR SPECIES ************************/ /********************************************************************/ @@ -626,7 +626,7 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { plogf(" --- "); plogf("%-12s", m_speciesName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", - spStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], + m_rxnStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_deltaMolNumSpecies[kspec], ANOTE); plogendl(); } @@ -710,7 +710,7 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { plogf(" --- "); plogf("%-12s", m_speciesName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", - spStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], + m_rxnStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_deltaMolNumSpecies[kspec], ANOTE); plogendl(); } @@ -762,7 +762,7 @@ namespace VCSnonideal { * species is in a single species phase or in * a multispecies phase. */ - if (! (SSPhase[kspec])) { + if (! (m_SSPhase[kspec])) { /* * Section for multispecies phases: * - Cut reaction adjustment for positive kmoles of @@ -782,7 +782,7 @@ namespace VCSnonideal { * would be wrong. */ if (m_molNumSpecies_new[kspec] < 0.005 * m_totalMolNum) { - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (m_molNumSpecies_new[kspec] < (m_tPhaseMoles_old[iph] * 0.01)) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { @@ -791,7 +791,7 @@ namespace VCSnonideal { plogendl(); } #endif - spStatus[irxn] = VCS_SPECIES_MINOR; + m_rxnStatus[irxn] = VCS_SPECIES_MINOR; ++m_numRxnMinorZeroed; im = (m_numRxnMinorZeroed == m_numRxnRdc); } @@ -832,7 +832,7 @@ namespace VCSnonideal { * We are going to zero the single species phase. * Set the existence flag */ - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; Vphase = VPhaseList[iph]; Vphase->Existence = 0; #ifdef DEBUG_MODE @@ -880,14 +880,14 @@ namespace VCSnonideal { } #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - if (spStatus[irxn] >= 0) { + if (m_rxnStatus[irxn] >= 0) { plogf(" --- SS species changed to zeroedss: "); plogf("%-12s", m_speciesName[kspec].c_str()); plogendl(); } } #endif - spStatus[irxn] = VCS_SPECIES_ZEROEDSS; + m_rxnStatus[irxn] = VCS_SPECIES_ZEROEDSS; ++m_numRxnMinorZeroed; im = (m_numRxnMinorZeroed == m_numRxnRdc); if (im && iti != 0) { @@ -962,7 +962,7 @@ namespace VCSnonideal { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + m_deltaMolNumSpecies[kspec]; plogf(" --- "); plogf("%-12.12s", m_speciesName[kspec].c_str()); plogf("%3d%11.4E%11.4E%11.4E | %s", - spStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], + m_rxnStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_deltaMolNumSpecies[kspec], ANOTE); plogendl(); } @@ -1007,7 +1007,7 @@ namespace VCSnonideal { * If we are here, we then do a step which violates element * conservation. */ - iph = PhaseID[k]; + iph = m_phaseID[k]; m_deltaPhaseMoles[iph] -= m_deltaMolNumSpecies[k]; m_deltaMolNumSpecies[k] = 0.0; } @@ -1118,7 +1118,7 @@ namespace VCSnonideal { for (kspec = m_numComponents; kspec < m_numSpeciesRdc; ++kspec) { irxn = kspec - m_numComponents; plogf(" --- %-12.12s", m_speciesName[kspec].c_str()); - plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", spStatus[irxn], + plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", m_rxnStatus[irxn], m_molNumSpecies_old[kspec], m_molNumSpecies_old[kspec]+m_deltaMolNumSpecies[kspec], m_molNumSpecies_new[kspec], m_deltaGRxn_old[irxn], m_deltaGRxn_tmp[irxn], m_deltaGRxn_new[irxn]); @@ -1163,7 +1163,7 @@ namespace VCSnonideal { l1 = i - m_numComponents; plogf(" --- %-12.12s", m_speciesName[i].c_str()); plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", - spStatus[l1], m_molNumSpecies_old[i], + m_rxnStatus[l1], m_molNumSpecies_old[i], m_molNumSpecies_new[i], m_feSpecies_old[i], m_feSpecies_curr[i], m_deltaGRxn_old[l1], m_deltaGRxn_new[l1]); } @@ -1171,7 +1171,7 @@ namespace VCSnonideal { l1 = kspec - m_numComponents; plogf(" --- %-12.12s", m_speciesName[kspec].c_str()); plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", - spStatus[l1], m_molNumSpecies_old[kspec], + m_rxnStatus[l1], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_feSpecies_old[kspec], m_feSpecies_curr[kspec], m_deltaGRxn_old[l1], m_deltaGRxn_new[l1]); } @@ -1253,7 +1253,7 @@ namespace VCSnonideal { m_tPhaseMoles_old[iph]/m_totalMolNum <= VCS_DELETE_PHASE_CUTOFF) { soldel = 1; for (kspec = 0; kspec < m_numSpeciesRdc; kspec++) { - if (PhaseID[kspec] == iph && m_molNumSpecies_old[kspec] > 0.0) { + if (m_phaseID[kspec] == iph && m_molNumSpecies_old[kspec] > 0.0) { irxn = kspec - m_numComponents; if (kspec < m_numComponents) { if (m_molNumSpecies_old[kspec] > VCS_DELETE_SPECIES_CUTOFF) { @@ -1369,15 +1369,15 @@ namespace VCSnonideal { l = ir[i]; for (j = m_numComponents - 1; j >= 0; j--) { bool doSwap = false; - if (SSPhase[j]) { + if (m_SSPhase[j]) { doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) > (m_molNumSpecies_old[j] * m_spSize[j] * 1.01); - if (!SSPhase[i]) { + if (!m_SSPhase[i]) { if (doSwap) { doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01); } } } else { - if (SSPhase[i]) { + if (m_SSPhase[i]) { doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) > (m_molNumSpecies_old[j] * m_spSize[j] * 1.01); if (!doSwap) { doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01); @@ -1403,7 +1403,7 @@ namespace VCSnonideal { break; } #ifdef DEBUG_NOT - if (spStatus[i] == VCS_SPECIES_ZEROEDMS) { + if (m_rxnStatus[i] == VCS_SPECIES_ZEROEDMS) { if (m_molNumSpecies_old[j] == 0.0) { if (m_stoichCoeffRxnMatrix[i][j] != 0.0) { if (dg[i] < 0.0) { @@ -1429,15 +1429,15 @@ namespace VCSnonideal { l = ir[i]; for (j = 0; j < m_numComponents; ++j) { bool doSwap = false; - if (SSPhase[j]) { + if (m_SSPhase[j]) { doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) > (m_molNumSpecies_old[j] * m_spSize[j] * 1.01); - if (!SSPhase[l]) { + if (!m_SSPhase[l]) { if (doSwap) { doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01); } } } else { - if (SSPhase[l]) { + if (m_SSPhase[l]) { doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) > (m_molNumSpecies_old[j] * m_spSize[j] * 1.01); if (!doSwap) { doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01); @@ -1463,7 +1463,7 @@ namespace VCSnonideal { } } #ifdef DEBUG_NOT - if (spStatus[i] == VCS_SPECIES_ZEROEDMS) { + if (m_rxnStatus[i] == VCS_SPECIES_ZEROEDMS) { if (m_molNumSpecies_old[j] == 0.0) { if (m_stoichCoeffRxnMatrix[i][j] != 0.0) { if (dg[i] < 0.0) { @@ -1512,7 +1512,7 @@ namespace VCSnonideal { if (speciesType < VCS_SPECIES_MINOR) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - if (spStatus[irxn] >= VCS_SPECIES_MINOR) { + if (m_rxnStatus[irxn] >= VCS_SPECIES_MINOR) { plogf(" --- major/minor species is now zeroed out: %s\n", m_speciesName[kspec].c_str()); } @@ -1522,10 +1522,10 @@ namespace VCSnonideal { } else if (speciesType == VCS_SPECIES_MINOR) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - if (spStatus[irxn] != VCS_SPECIES_MINOR) { - if (spStatus[irxn] == VCS_SPECIES_MAJOR) { + if (m_rxnStatus[irxn] != VCS_SPECIES_MINOR) { + if (m_rxnStatus[irxn] == VCS_SPECIES_MAJOR) { plogf(" --- Noncomponent turned from major to minor: "); - } else if (spStatus[irxn] == VCS_SPECIES_COMPONENT) { + } else if (m_rxnStatus[irxn] == VCS_SPECIES_COMPONENT) { plogf(" --- Component turned into a minor species: "); } else { plogf(" --- Zeroed Species turned into a " @@ -1537,12 +1537,12 @@ namespace VCSnonideal { #endif ++m_numRxnMinorZeroed; } else if (speciesType == VCS_SPECIES_MAJOR) { - if (spStatus[irxn] != VCS_SPECIES_MAJOR) { + if (m_rxnStatus[irxn] != VCS_SPECIES_MAJOR) { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { - if (spStatus[irxn] == VCS_SPECIES_MINOR) { + if (m_rxnStatus[irxn] == VCS_SPECIES_MINOR) { plogf(" --- Noncomponent turned from minor to major: "); - } else if (spStatus[irxn] == VCS_SPECIES_COMPONENT) { + } else if (m_rxnStatus[irxn] == VCS_SPECIES_COMPONENT) { plogf(" --- Component turned into a major: "); } else { plogf(" --- Noncomponent turned from zeroed to major: "); @@ -1550,7 +1550,7 @@ namespace VCSnonideal { plogf("%s\n", m_speciesName[kspec].c_str()); } #endif - spStatus[irxn] = VCS_SPECIES_MAJOR; + m_rxnStatus[irxn] = VCS_SPECIES_MAJOR; /* * For this special case, we must reevaluate thermo functions */ @@ -1560,7 +1560,7 @@ namespace VCSnonideal { } } } - spStatus[irxn] = speciesType; + m_rxnStatus[irxn] = speciesType; } /* * This logical variable indicates whether all current @@ -1579,7 +1579,7 @@ namespace VCSnonideal { } #endif for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] == VCS_SPECIES_MAJOR && (fabs(m_deltaGRxn_new[irxn]) > m_tolmaj)) { + if (m_rxnStatus[irxn] == VCS_SPECIES_MAJOR && (fabs(m_deltaGRxn_new[irxn]) > m_tolmaj)) { if (m_VCount->Its >= maxit) { solveFail = -1; /* @@ -1646,7 +1646,7 @@ namespace VCSnonideal { } #endif for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] == VCS_SPECIES_MINOR && (fabs(m_deltaGRxn_new[irxn]) > m_tolmin)) { + if (m_rxnStatus[irxn] == VCS_SPECIES_MINOR && (fabs(m_deltaGRxn_new[irxn]) > m_tolmin)) { if (m_VCount->Its >= maxit) { solveFail = -1; /* @@ -1892,10 +1892,10 @@ namespace VCSnonideal { */ vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot); for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { - if (SSPhase[kspec]) { + if (m_SSPhase[kspec]) { m_molNumSpecies_new[kspec] = 1.0; } else { - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (m_tPhaseMoles_old[iph] != 0.0) { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] / m_tPhaseMoles_old[iph]; } else { @@ -1991,7 +1991,7 @@ namespace VCSnonideal { double wTrial; double *ds_kspec = VCS_DATA_PTR(m_deltaMolNumSpecies) + kspec; double dg_irxn = m_deltaGRxn_new[irxn]; - int iphase = PhaseID[kspec]; + int iphase = m_phaseID[kspec]; vcs_VolPhase *Vphase = VPhaseList[iphase]; *do_delete = FALSE; if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { @@ -2139,10 +2139,10 @@ namespace VCSnonideal { */ *delta_ptr = dx; m_molNumSpecies_old[kspec] += dx; - int iph = PhaseID[kspec]; + int iph = m_phaseID[kspec]; m_tPhaseMoles_old[iph] += dx; for (j = 0; j < m_numComponents; ++j) { - iph = PhaseID[j]; + iph = m_phaseID[j]; tmp = sc_irxn[j] * dx; m_molNumSpecies_old[j] += tmp; m_tPhaseMoles_old[iph] += tmp; @@ -2216,7 +2216,7 @@ namespace VCSnonideal { *************************************************************************/ { int klast = m_numSpeciesRdc - 1; - int iph = PhaseID[kspec]; + int iph = m_phaseID[kspec]; vcs_VolPhase *Vphase = VPhaseList[iph]; int irxn = kspec - m_numComponents; /* This is the noncomponent rxn index */ /* @@ -2232,8 +2232,8 @@ namespace VCSnonideal { * Decrement the minor species counter if the current species is * a minor species */ - if (spStatus[irxn] != VCS_SPECIES_MAJOR) --(m_numRxnMinorZeroed); - spStatus[irxn] = VCS_SPECIES_DELETED; + if (m_rxnStatus[irxn] != VCS_SPECIES_MAJOR) --(m_numRxnMinorZeroed); + m_rxnStatus[irxn] = VCS_SPECIES_DELETED; m_deltaGRxn_new[irxn] = 0.0; m_deltaGRxn_old[irxn] = 0.0; m_feSpecies_curr[kspec] = 0.0; @@ -2261,12 +2261,12 @@ namespace VCSnonideal { * Check to see whether we have just annihilated a multispecies phase. * If it is extinct, call the delete_multiphase() function. */ - if (! SSPhase[klast]) { + if (! m_SSPhase[klast]) { if (Vphase->Existence != 2) { Vphase->Existence = 0; for (kspec = 0; kspec < m_numSpeciesRdc; kspec++) { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - if (PhaseID[kspec] == iph) { + if (m_phaseID[kspec] == iph) { if (m_molNumSpecies_old[kspec] > 0.0) { Vphase->Existence = 1; break; @@ -2305,7 +2305,7 @@ namespace VCSnonideal { */ void VCS_SOLVE::vcs_reinsert_deleted(int kspec) { int i, k, irxn = kspec - m_numComponents; - int *phaseID = VCS_DATA_PTR(PhaseID); + int *phaseID = VCS_DATA_PTR(m_phaseID); double dx; #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { @@ -2319,32 +2319,32 @@ namespace VCSnonideal { */ dx = VCS_DELETE_SPECIES_CUTOFF * 10.; delta_species(kspec, &dx); - spStatus[irxn] = VCS_SPECIES_MINOR; + m_rxnStatus[irxn] = VCS_SPECIES_MINOR; - if (SSPhase[kspec]) { - spStatus[irxn] = VCS_SPECIES_MAJOR; + if (m_SSPhase[kspec]) { + m_rxnStatus[irxn] = VCS_SPECIES_MAJOR; --(m_numRxnMinorZeroed); } - int iph = PhaseID[kspec]; + int iph = m_phaseID[kspec]; vcs_VolPhase *Vphase = VPhaseList[iph]; Vphase->setMolesFromVCSCheck(VCS_DATA_PTR(m_molNumSpecies_old), VCS_DATA_PTR(m_tPhaseMoles_old)); /* * We may have popped a multispecies phase back * into existence. If we did, we have to check * the other species in that phase. - * Take care of the spStatus[] flag. - * The value of spStatus[] must change from + * Take care of the m_rxnStatus[] flag. + * The value of m_rxnStatus[] must change from * VCS_SPECIES_ZEROEDPHASE to VCS_SPECIES_ZEROEDMS * for those other species. */ - if (! SSPhase[kspec]) { + if (! m_SSPhase[kspec]) { if (Vphase->Existence == 0) { Vphase->Existence = 1; for (k = 0; k < m_numSpeciesTot; k++) { if (phaseID[k] == iph) { i = k - m_numComponents; - if (spStatus[i] == VCS_SPECIES_ZEROEDPHASE) - spStatus[i] = VCS_SPECIES_ZEROEDMS; + if (m_rxnStatus[i] == VCS_SPECIES_ZEROEDPHASE) + m_rxnStatus[i] = VCS_SPECIES_ZEROEDMS; } } } @@ -2403,7 +2403,7 @@ namespace VCSnonideal { * Loop over all of the active species in the phase. */ for (kspec = 0; kspec < m_numSpeciesRdc; ++kspec) { - if (PhaseID[kspec] == iph) { + if (m_phaseID[kspec] == iph) { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { irxn = kspec - m_numComponents; /* @@ -2420,7 +2420,7 @@ namespace VCSnonideal { * Change the status flag of the species to that of an * zeroed phase */ - spStatus[irxn] = VCS_SPECIES_ZEROEDPHASE; + m_rxnStatus[irxn] = VCS_SPECIES_ZEROEDPHASE; /* * changed the component mole numbers to account for the * final extent of reaction. Make sure to keep component @@ -2446,12 +2446,12 @@ namespace VCSnonideal { * loop. */ for (kspec = m_numSpeciesRdc; kspec < m_numSpeciesTot; ++kspec) { - if (PhaseID[kspec] == iph) { + if (m_phaseID[kspec] == iph) { irxn = kspec - m_numComponents; m_molNumSpecies_old[kspec] = 0.0; m_molNumSpecies_new[kspec] = 0.0; m_deltaMolNumSpecies[kspec] = 0.0; - spStatus[irxn] = VCS_SPECIES_ZEROEDPHASE; + m_rxnStatus[irxn] = VCS_SPECIES_ZEROEDPHASE; ++(m_numRxnRdc); ++(m_numSpeciesRdc); @@ -2544,7 +2544,7 @@ namespace VCSnonideal { npb = 0; for (irxn = m_numRxnRdc; irxn < m_numRxnTot; ++irxn) { kspec = ir[irxn]; - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (m_tPhaseMoles_old[iph] == 0.0) { if (m_deltaGRxn_new[irxn] < 0.0) { vcs_reinsert_deleted(kspec); @@ -2597,7 +2597,7 @@ namespace VCSnonideal { for (int irxn = m_numRxnRdc; irxn < m_numRxnTot; ++irxn) { kspec = ir[irxn]; - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (m_tPhaseMoles_old[iph] > 0.0) { double maxDG = MIN(m_deltaGRxn_new[irxn], 300); double dx = m_tPhaseMoles_old[iph] * exp(- maxDG); @@ -2824,7 +2824,7 @@ namespace VCSnonideal { dnPhase_irxn = m_deltaMolNumPhase[irxn]; - if (m_molNumSpecies_old[kspec] == 0.0 && (! SSPhase[kspec])) { + if (m_molNumSpecies_old[kspec] == 0.0 && (! m_SSPhase[kspec])) { /********************************************************************/ /******* MULTISPECIES PHASE WITH total moles equal to zero *********/ /*******************************************************************/ @@ -2838,7 +2838,7 @@ namespace VCSnonideal { * First decide if this species is part of a multiphase that * is nontrivial in size. */ - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; double tphmoles = m_tPhaseMoles_old[iph]; double trphmoles = tphmoles / m_totalMolNum; if (trphmoles > VCS_DELETE_PHASE_CUTOFF) { @@ -2890,10 +2890,10 @@ namespace VCSnonideal { * Don't calculate for minor or nonexistent species if * their values are to be decreasing anyway. */ - if ((spStatus[irxn] != VCS_SPECIES_MAJOR) && (m_deltaGRxn_new[irxn] >= 0.0)) { + if ((m_rxnStatus[irxn] != VCS_SPECIES_MAJOR) && (m_deltaGRxn_new[irxn] >= 0.0)) { #ifdef DEBUG_MODE sprintf(ANOTE,"Skipped: IC = %3d and DG >0: %11.3E", - spStatus[irxn], m_deltaGRxn_new[irxn]); + m_rxnStatus[irxn], m_deltaGRxn_new[irxn]); if (vcs_debug_print_lvl >= 2) { plogf(" --- %-12.12s", m_speciesName[kspec].c_str()); plogf(" %12.4E %12.4E %12.4E | %s\n", @@ -2905,13 +2905,13 @@ namespace VCSnonideal { /* * Start of the regular processing */ - if (SSPhase[kspec]) { + if (m_SSPhase[kspec]) { s = 0.0; } else { s = 1.0 / m_molNumSpecies_old[kspec] ; } for (j = 0; j < m_numComponents; ++j) { - if (!SSPhase[j]) { + if (!m_SSPhase[j]) { if (m_molNumSpecies_old[j] > 0.0) { s += SQUARE(m_stoichCoeffRxnMatrix[irxn][j]) / m_molNumSpecies_old[j]; } @@ -3027,13 +3027,13 @@ namespace VCSnonideal { */ if (dss != 0.0) { m_molNumSpecies_old[kspec] += dss; - m_tPhaseMoles_old[PhaseID[kspec]] += dss; + m_tPhaseMoles_old[m_phaseID[kspec]] += dss; for (j = 0; j < m_numComponents; ++j) { m_molNumSpecies_old[j] += dss * m_stoichCoeffRxnMatrix[irxn][j]; - m_tPhaseMoles_old[PhaseID[j]] += dss * m_stoichCoeffRxnMatrix[irxn][j]; + m_tPhaseMoles_old[m_phaseID[j]] += dss * m_stoichCoeffRxnMatrix[irxn][j]; } m_molNumSpecies_old[k] = 0.0; - iph = PhaseID[k]; + iph = m_phaseID[k]; Vphase = VPhaseList[iph]; Vphase->Existence = 0; m_tPhaseMoles_old[iph] = 0.0; @@ -3128,7 +3128,7 @@ namespace VCSnonideal { /* ************************************************* */ if (l < 0) { for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] != VCS_SPECIES_MINOR) { + if (m_rxnStatus[irxn] != VCS_SPECIES_MINOR) { icase = 0; m_deltaGRxn_new[irxn] = m_feSpecies_curr[ir[irxn]]; dtmp_ptr = m_stoichCoeffRxnMatrix[irxn]; @@ -3166,7 +3166,7 @@ namespace VCSnonideal { /* **** MINORS AND ZEROED SPECIES ****************** */ /* ************************************************* */ for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] <= VCS_SPECIES_MINOR) { + if (m_rxnStatus[irxn] <= VCS_SPECIES_MINOR) { icase = 0; m_deltaGRxn_new[irxn] = m_feSpecies_curr[ir[irxn]]; dtmp_ptr = m_stoichCoeffRxnMatrix[irxn]; @@ -3336,13 +3336,13 @@ namespace VCSnonideal { plogf(" --- Formula Matrix used in BASOPT calculation\n"); plogf(" --- Active | "); for (j = 0; j < m_numElemConstraints; j++) { - plogf(" %1d ", ElActive[j]); + plogf(" %1d ", m_elementActive[j]); } plogf("\n"); plogf(" --- Species | "); for (j = 0; j < m_numElemConstraints; j++) { plogf(" "); - vcs_print_stringTrunc(ElName[j].c_str(), 8, 1); + vcs_print_stringTrunc(m_elementName[j].c_str(), 8, 1); } plogf("\n"); for (k = 0; k < m_numSpeciesTot; k++) { @@ -3453,7 +3453,7 @@ namespace VCSnonideal { maxConcPossKspec = 1.0E10; nonZeroesKspec = 0; for (int j = 0; j < m_numElemConstraints; ++j) { - if (ElActive[j]) { + if (m_elementActive[j]) { if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) { double nu = m_formulaMatrix[j][kspec]; if (nu != 0.0) { @@ -3672,15 +3672,15 @@ namespace VCSnonideal { juse = -1; jlose = -1; for (j = 0; j < m_numElemConstraints; j++) { - if (! (ElActive[j])) { - if (!strcmp((ElName[j]).c_str(), "E")) { + if (! (m_elementActive[j])) { + if (!strcmp((m_elementName[j]).c_str(), "E")) { juse = j; } } } for (j = 0; j < m_numElemConstraints; j++) { - if (ElActive[j]) { - if (!strncmp((ElName[j]).c_str(), "cn_", 3)) { + if (m_elementActive[j]) { + if (!strncmp((m_elementName[j]).c_str(), "cn_", 3)) { jlose = j; } } @@ -3783,12 +3783,12 @@ namespace VCSnonideal { scrxn_ptr = m_stoichCoeffRxnMatrix[irxn]; dptr = m_deltaMolNumPhase[irxn]; kspec = ir[irxn]; - int iph = PhaseID[kspec]; + int iph = m_phaseID[kspec]; int *pp_ptr = m_phaseParticipation[irxn]; dptr[iph] = 1.0; pp_ptr[iph]++; for (j = 0; j < ncTrial; ++j) { - iph = PhaseID[j]; + iph = m_phaseID[j]; if (fabs(scrxn_ptr[j]) <= 1.0e-6) { scrxn_ptr[j] = 0.0; } else { @@ -3819,15 +3819,15 @@ namespace VCSnonideal { assert(m_spSize[i] > 0.0); bool doSwap = false; - if (SSPhase[j]) { + if (m_SSPhase[j]) { doSwap = (x[i] * m_spSize[i]) > (big); - if (!SSPhase[i]) { + if (!m_SSPhase[i]) { if (doSwap) { doSwap = (x[i]) > (x[largest]); } } } else { - if (SSPhase[i]) { + if (m_SSPhase[i]) { doSwap = (x[i] * m_spSize[i]) > (big); if (!doSwap) { doSwap = (x[i]) > (x[largest]); @@ -3866,13 +3866,13 @@ namespace VCSnonideal { if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { return VCS_SPECIES_INTERFACIALVOLTAGE; } - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (m_molNumSpecies_old[kspec] <= 0.0) { if (m_deltaGRxn_new[irxn] >= 0.0) { /* * We are here when the species is or should be zeroed out */ - if (SSPhase[kspec]) { + if (m_SSPhase[kspec]) { return VCS_SPECIES_ZEROEDSS; } else { if (m_tPhaseMoles_old[iph] == 0.0) return VCS_SPECIES_ZEROEDPHASE; @@ -3903,7 +3903,7 @@ namespace VCSnonideal { m_speciesName[kspec].c_str(), m_speciesName[j].c_str()); } #endif - if (SSPhase[kspec]) { + if (m_SSPhase[kspec]) { return VCS_SPECIES_ZEROEDSS; } else { return VCS_SPECIES_ZEROEDMS; @@ -3924,10 +3924,10 @@ namespace VCSnonideal { if (vcs_debug_print_lvl >= 2) { plogf(" --- %s would have popped back into existance but" " needed element %s is zero\n", - m_speciesName[kspec].c_str(), (ElName[j]).c_str()); + m_speciesName[kspec].c_str(), (m_elementName[j]).c_str()); } #endif - if (SSPhase[kspec]) { + if (m_SSPhase[kspec]) { return VCS_SPECIES_ZEROEDSS; } else { return VCS_SPECIES_ZEROEDMS; @@ -3942,7 +3942,7 @@ namespace VCSnonideal { /* * Always treat species in single species phases as majors */ - if (SSPhase[kspec]) return VCS_SPECIES_MAJOR; + if (m_SSPhase[kspec]) return VCS_SPECIES_MAJOR; /* * Check to see whether the current species is a major component * of its phase. If it is, it is a major component @@ -3958,7 +3958,7 @@ namespace VCSnonideal { */ double szAdj = m_scSize[irxn] * std::sqrt((double)m_numRxnTot); for (k = 0; k < m_numComponents; ++k) { - if (!(SSPhase[k])) { + if (!(m_SSPhase[k])) { if (m_stoichCoeffRxnMatrix[irxn][k] != 0.0) { if (m_molNumSpecies_old[kspec] * szAdj >= m_molNumSpecies_old[k] * 0.01) { return VCS_SPECIES_MAJOR; @@ -4066,7 +4066,7 @@ namespace VCSnonideal { if (kspec >= m_numComponents) { int irxn = kspec - m_numComponents; if (!do_deleted && - (spStatus[irxn] == VCS_SPECIES_DELETED)) { + (m_rxnStatus[irxn] == VCS_SPECIES_DELETED)) { continue; } } @@ -4083,7 +4083,7 @@ namespace VCSnonideal { #endif mu_i[kspec] = m_SSfeSpecies[kspec] + m_chargeSpecies[kspec] * Faraday_phi; } else { - if (SSPhase[kspec]) { + if (m_SSPhase[kspec]) { mu_i[kspec] = m_SSfeSpecies[kspec] + m_chargeSpecies[kspec] * Faraday_phi; } else if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) { mu_i[kspec] = m_SSfeSpecies[kspec] + log(ac[kspec] * VCS_DELETE_MINORSPECIES_CUTOFF) @@ -4275,7 +4275,7 @@ namespace VCSnonideal { } for (kspec = 0; kspec < m_numSpeciesTot; kspec++) { if(m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; tlogMoles[iph] += z[kspec]; } } @@ -4333,7 +4333,7 @@ namespace VCSnonideal { * species or the minor noncomponent species. */ for (kspec = l1; kspec < l2; ++kspec) { - iphase = PhaseID[kspec]; + iphase = m_phaseID[kspec]; if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { #ifdef DEBUG_MODE if (z[kspec] != m_phasePhi[iphase]) { @@ -4348,22 +4348,22 @@ namespace VCSnonideal { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + m_chargeSpecies[kspec] * Faraday_dim * m_phasePhi[iphase]; } else { - if (SSPhase[kspec]) { + if (m_SSPhase[kspec]) { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; } else { if (z[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) { - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (tPhMoles_ptr[iph] > 0.0) { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(actCoeff_ptr[kspec] * VCS_DELETE_MINORSPECIES_CUTOFF) - - tlogMoles[PhaseID[kspec]] - SpecLnMnaught[kspec] + - tlogMoles[m_phaseID[kspec]] - SpecLnMnaught[kspec] + m_chargeSpecies[kspec] * Faraday_dim * m_phasePhi[iphase]; } else { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; } } else { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(actCoeff_ptr[kspec] * z[kspec]) - - tlogMoles[PhaseID[kspec]] - SpecLnMnaught[kspec] + - tlogMoles[m_phaseID[kspec]] - SpecLnMnaught[kspec] + m_chargeSpecies[kspec] * Faraday_dim * m_phasePhi[iphase]; } } @@ -4374,9 +4374,9 @@ namespace VCSnonideal { /* ************************************************ */ if (ll < 0) { for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] != VCS_SPECIES_MINOR) { + if (m_rxnStatus[irxn] != VCS_SPECIES_MINOR) { kspec = ir[irxn]; - iphase = PhaseID[kspec]; + iphase = m_phaseID[kspec]; if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { #ifdef DEBUG_MODE if (z[kspec] != m_phasePhi[iphase]) { @@ -4391,22 +4391,22 @@ namespace VCSnonideal { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + m_chargeSpecies[kspec] * Faraday_dim * m_phasePhi[iphase]; } else { - if (SSPhase[kspec]) { + if (m_SSPhase[kspec]) { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; } else { if (z[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) { - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (tPhMoles_ptr[iph] > 0.0) { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(actCoeff_ptr[kspec] * VCS_DELETE_MINORSPECIES_CUTOFF) - - tlogMoles[PhaseID[kspec]] - SpecLnMnaught[kspec] + - tlogMoles[m_phaseID[kspec]] - SpecLnMnaught[kspec] + m_chargeSpecies[kspec] * Faraday_dim * m_phasePhi[iphase]; ; } else { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; } } else { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(actCoeff_ptr[kspec] * z[kspec]) - - tlogMoles[PhaseID[kspec]] - SpecLnMnaught[kspec] + - tlogMoles[m_phaseID[kspec]] - SpecLnMnaught[kspec] + m_chargeSpecies[kspec] * Faraday_dim * m_phasePhi[iphase]; } } @@ -4418,9 +4418,9 @@ namespace VCSnonideal { /* ************************************************ */ } else if (ll > 0) { for (irxn = 0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] == VCS_SPECIES_MINOR) { + if (m_rxnStatus[irxn] == VCS_SPECIES_MINOR) { kspec = ir[irxn]; - iphase = PhaseID[kspec]; + iphase = m_phaseID[kspec]; if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { #ifdef DEBUG_MODE if (z[kspec] != m_phasePhi[iphase]) { @@ -4435,22 +4435,22 @@ namespace VCSnonideal { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + m_chargeSpecies[kspec] * Faraday_dim * m_phasePhi[iphase]; ; } else { - if (SSPhase[kspec]) { + if (m_SSPhase[kspec]) { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; } else { if (z[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) { - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (tPhMoles_ptr[iph] > 0.0) { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(actCoeff_ptr[kspec] * VCS_DELETE_MINORSPECIES_CUTOFF) - - tlogMoles[PhaseID[kspec]] - SpecLnMnaught[kspec]; + - tlogMoles[m_phaseID[kspec]] - SpecLnMnaught[kspec]; } else { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; } } else { st_ptr = SpeciesThermo[kspec]; m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(actCoeff_ptr[kspec] * z[kspec]) - - tlogMoles[PhaseID[kspec]] - SpecLnMnaught[kspec]; + - tlogMoles[m_phaseID[kspec]] - SpecLnMnaught[kspec]; } } } @@ -4483,7 +4483,7 @@ namespace VCSnonideal { plogf("ELEMENT ABUNDANCE VECTOR:\n"); plogf(" Element Now Orignal Deviation Type\n"); for (j = 0; j < m_numElemConstraints; ++j) { - plogf(" "); plogf("%-2.2s", (ElName[j]).c_str()); + plogf(" "); plogf("%-2.2s", (m_elementName[j]).c_str()); plogf(" = %15.6E %15.6E %15.6E %3d\n", eav[j], m_elemAbundancesGoal[j], eav[j] - m_elemAbundancesGoal[j], m_elType[j]); if (m_elemAbundancesGoal[j] != 0.) { @@ -4513,9 +4513,9 @@ namespace VCSnonideal { int irxn; if (m_numRxnRdc <= 0) return 0.0; for (irxn = 0, tmp = 0.0; irxn < m_numRxnRdc; ++irxn) { - if (spStatus[irxn] == VCS_SPECIES_MAJOR || spStatus[irxn] == VCS_SPECIES_MINOR || + if (m_rxnStatus[irxn] == VCS_SPECIES_MAJOR || m_rxnStatus[irxn] == VCS_SPECIES_MINOR || dgLocal[irxn] < 0.0) { - if (spStatus[irxn] != VCS_SPECIES_ZEROEDMS) { + if (m_rxnStatus[irxn] != VCS_SPECIES_ZEROEDMS) { tmp += dgLocal[irxn] * dgLocal[irxn]; } } @@ -4538,7 +4538,7 @@ namespace VCSnonideal { } for (i = 0; i < m_numSpeciesTot; i++) { if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) { - m_tPhaseMoles_old[PhaseID[i]] += m_molNumSpecies_old[i]; + m_tPhaseMoles_old[m_phaseID[i]] += m_molNumSpecies_old[i]; } } sum = 0.0; @@ -4644,8 +4644,8 @@ namespace VCSnonideal { /* * Handle the index pointer in the phase structures first */ - pv1 = VPhaseList[PhaseID[k1]]; - pv2 = VPhaseList[PhaseID[k2]]; + pv1 = VPhaseList[m_phaseID[k1]]; + pv2 = VPhaseList[m_phaseID[k2]]; kp1 = indPhSp[k1]; kp2 = indPhSp[k2]; @@ -4672,8 +4672,8 @@ namespace VCSnonideal { SWAP(m_deltaMolNumSpecies[k1], m_deltaMolNumSpecies[k2], t1); SWAP(m_feSpecies_old[k1], m_feSpecies_old[k2], t1); SWAP(m_feSpecies_new[k1], m_feSpecies_new[k2], t1); - SWAP(SSPhase[k1], SSPhase[k2], j); - SWAP(PhaseID[k1], PhaseID[k2], j); + SWAP(m_SSPhase[k1], m_SSPhase[k2], j); + SWAP(m_phaseID[k1], m_phaseID[k2], j); SWAP(m_speciesIndexVector[k1], m_speciesIndexVector[k2], j); SWAP(indPhSp[k1], indPhSp[k2], j); SWAP(SpecActConvention[k1], SpecActConvention[k2], j); @@ -4722,7 +4722,7 @@ namespace VCSnonideal { SWAP(m_deltaGRxn_new[i1], m_deltaGRxn_new[i2], t1); SWAP(m_deltaGRxn_old[i1], m_deltaGRxn_old[i2], t1); SWAP(m_deltaGRxn_tmp[i1], m_deltaGRxn_tmp[i2], t1); - SWAP(spStatus[i1], spStatus[i2], j); + SWAP(m_rxnStatus[i1], m_rxnStatus[i2], j); /* * We don't want to swap ir[], because the values of ir should @@ -4770,7 +4770,7 @@ namespace VCSnonideal { if (vPhase->SingleSpecies) { kspec = vPhase->IndSpecies[0]; #ifdef DEBUG_MODE - if (iphase != PhaseID[kspec]) { + if (iphase != m_phaseID[kspec]) { plogf("vcs_deltag_Phase index error\n"); exit(-1); } @@ -4793,7 +4793,7 @@ namespace VCSnonideal { for (irxn = 0; irxn < irxnl; ++irxn) { kspec = ir[irxn]; if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (iph == iphase ) { if (m_molNumSpecies_old[kspec] > 0.0) zeroedPhase = FALSE; m_deltaGRxn_new[irxn] = m_feSpecies_curr[kspec]; @@ -4849,7 +4849,7 @@ namespace VCSnonideal { double phaseDG = 1.0; for (irxn = 0; irxn < irxnl; ++irxn) { kspec = ir[irxn]; - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (iph == iphase) { if (m_deltaGRxn_new[irxn] > 50.0) m_deltaGRxn_new[irxn] = 50.0; if (m_deltaGRxn_new[irxn] < -50.0) m_deltaGRxn_new[irxn] = -50.0; @@ -4861,7 +4861,7 @@ namespace VCSnonideal { */ for (irxn = 0; irxn < irxnl; ++irxn) { kspec = ir[irxn]; - iph = PhaseID[kspec]; + iph = m_phaseID[kspec]; if (iph == iphase) { m_deltaGRxn_new[irxn] = 1.0 - phaseDG; } @@ -4895,7 +4895,7 @@ namespace VCSnonideal { plogf("we shouldn't be here\n"); exit(-1); } - int ss = SSPhase[kspec]; + int ss = m_SSPhase[kspec]; if (!ss) { /* * Logic to handle species in multiple species phases diff --git a/Cantera/src/equil/vcs_species_thermo.cpp b/Cantera/src/equil/vcs_species_thermo.cpp index 477f8467b..b88751a8c 100644 --- a/Cantera/src/equil/vcs_species_thermo.cpp +++ b/Cantera/src/equil/vcs_species_thermo.cpp @@ -432,7 +432,7 @@ double VCS_SOLVE::vcs_Gxs_calc(int iphase) if (totmol != 0.0 && Vphase->Activity_Coeff_Model != VCS_AC_CONSTANT) { for (kspec = 0; kspec < m_numSpeciesRdc; kspec++) { - if (PhaseID[kspec] == iphase) { + if (m_phaseID[kspec] == iphase) { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { ts_ptr = SpeciesThermo[kspec]; ac = ts_ptr->eval_ac(kspec);