From 9fcced29d085a0bc3c069cfd28c974b50a44c9a6 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Mon, 12 May 2008 19:37:01 +0000 Subject: [PATCH] Changed names of some variables. --- Cantera/src/equil/vcs_elem.cpp | 66 +++++------ Cantera/src/equil/vcs_elem_rearrange.cpp | 4 +- Cantera/src/equil/vcs_inest.cpp | 18 +-- Cantera/src/equil/vcs_nondim.cpp | 4 +- Cantera/src/equil/vcs_prep.cpp | 4 +- Cantera/src/equil/vcs_report.cpp | 14 +-- Cantera/src/equil/vcs_setMolesLinProg.cpp | 2 +- Cantera/src/equil/vcs_solve.cpp | 16 +-- Cantera/src/equil/vcs_solve.h | 8 +- Cantera/src/equil/vcs_solve_TP.cpp | 130 +++++++++++----------- Cantera/src/equil/vcs_species_thermo.cpp | 2 +- 11 files changed, 134 insertions(+), 134 deletions(-) diff --git a/Cantera/src/equil/vcs_elem.cpp b/Cantera/src/equil/vcs_elem.cpp index bba1ec12e..f2e9f007c 100644 --- a/Cantera/src/equil/vcs_elem.cpp +++ b/Cantera/src/equil/vcs_elem.cpp @@ -24,8 +24,8 @@ namespace VCSnonideal { for (int j = 0; j < m_numElemConstraints; ++j) { m_elemAbundances[j] = 0.0; for (int i = 0; i < m_numSpeciesTot; ++i) { - if (SpeciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - m_elemAbundances[j] += FormulaMatrix[j][i] * m_molNumSpecies_old[i]; + if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + m_elemAbundances[j] += m_formulaMatrix[j][i] * m_molNumSpecies_old[i]; } } } @@ -92,7 +92,7 @@ namespace VCSnonideal { numNonZero = 0; multisign = false; for (int kspec = 0; kspec < m_numSpeciesTot; kspec++) { - eval = FormulaMatrix[i][kspec]; + eval = m_formulaMatrix[i][kspec]; if (eval < 0.0) { multisign = true; } @@ -146,9 +146,9 @@ namespace VCSnonideal { for (j = 0; j < m_numElemConstraints; ++j) { elemAbundPhase[j] = 0.0; for (i = 0; i < m_numSpeciesTot; ++i) { - if (SpeciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (PhaseID[i] == iphase) { - elemAbundPhase[j] += FormulaMatrix[j][i] * m_molNumSpecies_old[i]; + elemAbundPhase[j] += m_formulaMatrix[j][i] * m_molNumSpecies_old[i]; } } } @@ -190,7 +190,7 @@ namespace VCSnonideal { * ga Current element abundances * m_elemAbundancesGoal Required elemental abundances * m_molNumSpecies_old Current mole number of species. - * FormulaMatrix[][] Formular matrix of the species + * m_formulaMatrix[][] Formular matrix of the species * ne Number of elements * nc Number of components. * @@ -240,8 +240,8 @@ namespace VCSnonideal { numNonZero = 0; multisign = false; for (kspec = 0; kspec < m_numSpeciesTot; kspec++) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - double eval = FormulaMatrix[i][kspec]; + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + double eval = m_formulaMatrix[i][kspec]; if (eval < 0.0) { multisign = true; } @@ -253,8 +253,8 @@ namespace VCSnonideal { if (!multisign) { if (numNonZero < 2) { for (kspec = 0; kspec < m_numSpeciesTot; kspec++) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - double eval = FormulaMatrix[i][kspec]; + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + double eval = m_formulaMatrix[i][kspec]; if (eval > 0.0) { m_molNumSpecies_old[kspec] = m_elemAbundancesGoal[i] / eval; changed = true; @@ -265,8 +265,8 @@ namespace VCSnonideal { int numCompNonZero = 0; int compID = -1; for (kspec = 0; kspec < m_numComponents; kspec++) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - double eval = FormulaMatrix[i][kspec]; + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + double eval = m_formulaMatrix[i][kspec]; if (eval > 0.0) { compID = kspec; numCompNonZero++; @@ -276,11 +276,11 @@ namespace VCSnonideal { if (numCompNonZero == 1) { double diff = m_elemAbundancesGoal[i]; for (kspec = m_numComponents; kspec < m_numSpeciesTot; kspec++) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - double eval = FormulaMatrix[i][kspec]; + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + double eval = m_formulaMatrix[i][kspec]; diff -= eval * m_molNumSpecies_old[kspec]; } - m_molNumSpecies_old[compID] = MAX(0.0,diff/FormulaMatrix[i][compID]); + m_molNumSpecies_old[compID] = MAX(0.0,diff/m_formulaMatrix[i][compID]); changed = true; } } @@ -305,8 +305,8 @@ namespace VCSnonideal { int elType = m_elType[i]; if (elType == VCS_ELEM_TYPE_ABSPOS) { for (kspec = 0; kspec < m_numSpeciesTot; kspec++) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - double atomComp = FormulaMatrix[i][kspec]; + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + double atomComp = m_formulaMatrix[i][kspec]; if (atomComp > 0.0) { double maxPermissible = m_elemAbundancesGoal[i] / atomComp; if (m_molNumSpecies_old[kspec] > maxPermissible) { @@ -354,7 +354,7 @@ namespace VCSnonideal { x[i] = m_elemAbundances[i] - m_elemAbundancesGoal[i]; if (fabs(x[i]) > 1.0E-13) retn = 1; for (j = 0; j < m_numComponents; ++j) { - aa[j + i*m_numElemConstraints] = FormulaMatrix[j][i]; + aa[j + i*m_numElemConstraints] = m_formulaMatrix[j][i]; } } i = vcsUtil_mlequ(aa, m_numElemConstraints, m_numComponents, x, 1); @@ -424,13 +424,13 @@ namespace VCSnonideal { * situation. */ for (kspec = 0; kspec < m_numSpeciesTot; kspec++) { - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { continue; } saveDir = 0.0; goodSpec = TRUE; for (i = 0; i < m_numComponents; ++i) { - dir = FormulaMatrix[i][kspec] * (m_elemAbundancesGoal[i] - m_elemAbundances[i]); + dir = m_formulaMatrix[i][kspec] * (m_elemAbundancesGoal[i] - m_elemAbundances[i]); if (fabs(dir) > 1.0E-10) { if (dir > 0.0) { if (saveDir < 0.0) { @@ -445,7 +445,7 @@ namespace VCSnonideal { } saveDir = dir; } else { - if (FormulaMatrix[i][kspec] != 0.) { + if (m_formulaMatrix[i][kspec] != 0.) { goodSpec = FALSE; break; } @@ -455,8 +455,8 @@ namespace VCSnonideal { its = 0; xx = 0.0; for (i = 0; i < m_numComponents; ++i) { - if (FormulaMatrix[i][kspec] != 0.0) { - xx += (m_elemAbundancesGoal[i] - m_elemAbundances[i]) / FormulaMatrix[i][kspec]; + if (m_formulaMatrix[i][kspec] != 0.0) { + xx += (m_elemAbundancesGoal[i] - m_elemAbundances[i]) / m_formulaMatrix[i][kspec]; its++; } } @@ -487,8 +487,8 @@ namespace VCSnonideal { (m_elType[i] == VCS_ELEM_TYPE_ABSPOS && m_elemAbundancesGoal[i] == 0.0)) { for (kspec = 0; kspec < m_numSpeciesRdc; kspec++) { if (m_elemAbundances[i] > 0.0) { - if (FormulaMatrix[i][kspec] < 0.0) { - m_molNumSpecies_old[kspec] -= m_elemAbundances[i] / FormulaMatrix[i][kspec] ; + if (m_formulaMatrix[i][kspec] < 0.0) { + m_molNumSpecies_old[kspec] -= m_elemAbundances[i] / m_formulaMatrix[i][kspec] ; if (m_molNumSpecies_old[kspec] < 0.0) { m_molNumSpecies_old[kspec] = 0.0; } @@ -497,8 +497,8 @@ namespace VCSnonideal { } } if (m_elemAbundances[i] < 0.0) { - if (FormulaMatrix[i][kspec] > 0.0) { - m_molNumSpecies_old[kspec] -= m_elemAbundances[i] / FormulaMatrix[i][kspec]; + if (m_formulaMatrix[i][kspec] > 0.0) { + m_molNumSpecies_old[kspec] -= m_elemAbundances[i] / m_formulaMatrix[i][kspec]; if (m_molNumSpecies_old[kspec] < 0.0) { m_molNumSpecies_old[kspec] = 0.0; } @@ -525,13 +525,13 @@ namespace VCSnonideal { bool useZeroed = true; for (kspec = 0; kspec < m_numSpeciesRdc; kspec++) { if (dev < 0.0) { - if (FormulaMatrix[i][kspec] < 0.0) { + if (m_formulaMatrix[i][kspec] < 0.0) { if (m_molNumSpecies_old[kspec] > 0.0) { useZeroed = false; } } } else { - if (FormulaMatrix[i][kspec] > 0.0) { + if (m_formulaMatrix[i][kspec] > 0.0) { if (m_molNumSpecies_old[kspec] > 0.0) { useZeroed = false; } @@ -541,8 +541,8 @@ namespace VCSnonideal { for (kspec = 0; kspec < m_numSpeciesRdc; kspec++) { if (m_molNumSpecies_old[kspec] > 0.0 || useZeroed) { if (dev < 0.0) { - if (FormulaMatrix[i][kspec] < 0.0) { - double delta = dev / FormulaMatrix[i][kspec] ; + if (m_formulaMatrix[i][kspec] < 0.0) { + double delta = dev / m_formulaMatrix[i][kspec] ; m_molNumSpecies_old[kspec] += delta; if (m_molNumSpecies_old[kspec] < 0.0) { m_molNumSpecies_old[kspec] = 0.0; @@ -552,8 +552,8 @@ namespace VCSnonideal { } } if (dev > 0.0) { - if (FormulaMatrix[i][kspec] > 0.0) { - double delta = dev / FormulaMatrix[i][kspec] ; + if (m_formulaMatrix[i][kspec] > 0.0) { + double delta = dev / m_formulaMatrix[i][kspec] ; m_molNumSpecies_old[kspec] += delta; if (m_molNumSpecies_old[kspec] < 0.0) { m_molNumSpecies_old[kspec] = 0.0; diff --git a/Cantera/src/equil/vcs_elem_rearrange.cpp b/Cantera/src/equil/vcs_elem_rearrange.cpp index dbd7c14c4..f84671eb0 100644 --- a/Cantera/src/equil/vcs_elem_rearrange.cpp +++ b/Cantera/src/equil/vcs_elem_rearrange.cpp @@ -141,7 +141,7 @@ namespace VCSnonideal { * from the current component. */ for (j = 0; j < ncomponents; ++j) { - sm[j + jr*ncomponents] = FormulaMatrix[k][j]; + sm[j + jr*ncomponents] = m_formulaMatrix[k][j]; } if (jl > 0) { /* @@ -252,7 +252,7 @@ namespace VCSnonideal { vcsUtil_isw(VCS_DATA_PTR(m_elType), ipos, jpos); vcsUtil_isw(VCS_DATA_PTR(ElActive), ipos, jpos); for (j = 0; j < m_numSpeciesTot; ++j) { - SWAP(FormulaMatrix[ipos][j], FormulaMatrix[jpos][j], dtmp); + SWAP(m_formulaMatrix[ipos][j], m_formulaMatrix[jpos][j], dtmp); } vcsUtil_stsw(ElName, ipos, jpos); } diff --git a/Cantera/src/equil/vcs_inest.cpp b/Cantera/src/equil/vcs_inest.cpp index e48cff09b..8baafc26f 100644 --- a/Cantera/src/equil/vcs_inest.cpp +++ b/Cantera/src/equil/vcs_inest.cpp @@ -116,7 +116,7 @@ namespace VCSnonideal { if (ElActive[j]) { double tmp = 0.0; for (kspec = 0; kspec < nspecies; ++kspec) { - tmp += FormulaMatrix[j][kspec] * molNum[kspec]; + tmp += m_formulaMatrix[j][kspec] * molNum[kspec]; } plogf("%s ", pprefix); plogf(" %-9.9s", (ElName[j]).c_str()); plogf(" %12.3g %12.3g\n", m_elemAbundancesGoal[j], tmp); @@ -136,7 +136,7 @@ namespace VCSnonideal { for (kspec = 0; kspec < nspecies; ++kspec) { iph = PhaseID[kspec]; Vphase = VPhaseList[iph]; - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (molNum[kspec] <= 0.0) { /* * HKM Should eventually include logic here for non SS phases @@ -178,7 +178,7 @@ namespace VCSnonideal { m_tPhaseMoles_new[iph] = TPhInertMoles[iph] + 1.0E-20; } for (kspec = 0; kspec < m_numComponents; ++kspec) { - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { m_tPhaseMoles_new[PhaseID[kspec]] += molNum[kspec]; } } @@ -190,7 +190,7 @@ namespace VCSnonideal { } vcs_dcopy(VCS_DATA_PTR(m_molNumSpecies_new), molNum, nspecies); for (kspec = 0; kspec < m_numComponents; ++kspec) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_MOLNUM) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_MOLNUM) { m_molNumSpecies_new[kspec] = 0.0; } } @@ -198,7 +198,7 @@ namespace VCSnonideal { nspecies); for (kspec = 0; kspec < m_numComponents; ++kspec) { - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { if (! SSPhase[kspec]) { iph = PhaseID[kspec]; m_feSpecies_curr[kspec] += log(m_molNumSpecies_new[kspec] / m_tPhaseMoles_old[iph]); @@ -265,7 +265,7 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { for (kspec = 0; kspec < nspecies; ++kspec) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { plogf("%sdirection (", pprefix); plogf("%-12.12s", SpName[kspec].c_str()); plogf(") = %g", m_deltaMolNumSpecies[kspec]); if (SSPhase[kspec]) { @@ -285,7 +285,7 @@ namespace VCSnonideal { /* *********************************************************** */ par = 0.5; for (kspec = 0; kspec < m_numComponents; ++kspec) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (par < -m_deltaMolNumSpecies[kspec] / m_molNumSpecies_new[kspec]) { par = -m_deltaMolNumSpecies[kspec] / m_molNumSpecies_new[kspec]; } @@ -303,14 +303,14 @@ namespace VCSnonideal { finished = FALSE; do { for (kspec = 0; kspec < m_numComponents; ++kspec) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { molNum[kspec] = m_molNumSpecies_new[kspec] + par * m_deltaMolNumSpecies[kspec]; } else { m_deltaMolNumSpecies[kspec] = 0.0; } } for (kspec = m_numComponents; kspec < nspecies; ++kspec) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_deltaMolNumSpecies[kspec] != 0.0) molNum[kspec] = m_deltaMolNumSpecies[kspec] * par; } } diff --git a/Cantera/src/equil/vcs_nondim.cpp b/Cantera/src/equil/vcs_nondim.cpp index 980f27a28..5f31bcff8 100644 --- a/Cantera/src/equil/vcs_nondim.cpp +++ b/Cantera/src/equil/vcs_nondim.cpp @@ -125,7 +125,7 @@ namespace VCSnonideal { Faraday_dim = vcs_nondim_Farad(m_VCS_UnitsFormat, m_temperature); if (m_VCS_UnitsFormat == VCS_UNITS_MKS) { for (i = 0; i < m_numSpeciesTot; ++i) { - if (SpeciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { //m_molNumSpecies_old[i] *= 1.0E3; m_molNumSpecies_old[i] *= 1.0; } @@ -170,7 +170,7 @@ namespace VCSnonideal { } if (m_VCS_UnitsFormat == VCS_UNITS_MKS) { for (i = 0; i < m_numSpeciesTot; ++i) { - if (SpeciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { //m_molNumSpecies_old[i] /= 1.0E3; m_molNumSpecies_old[i] /= 1.0; } diff --git a/Cantera/src/equil/vcs_prep.cpp b/Cantera/src/equil/vcs_prep.cpp index e382b9973..997450ea6 100644 --- a/Cantera/src/equil/vcs_prep.cpp +++ b/Cantera/src/equil/vcs_prep.cpp @@ -180,7 +180,7 @@ namespace VCSnonideal { if (m_doEstimateEquil < 0) { double sum = 0.0; for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { sum += fabs(m_molNumSpecies_old[kspec]); } } @@ -190,7 +190,7 @@ namespace VCSnonideal { else pres = m_pressurePA; retn = vcs_evalSS_TP(0, 0, m_temperature, pres); for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) { m_molNumSpecies_old[kspec] = - m_SSfeSpecies[kspec]; } else { m_molNumSpecies_old[kspec] = 0.0; diff --git a/Cantera/src/equil/vcs_report.cpp b/Cantera/src/equil/vcs_report.cpp index 850010155..a7438a2a1 100644 --- a/Cantera/src/equil/vcs_report.cpp +++ b/Cantera/src/equil/vcs_report.cpp @@ -124,7 +124,7 @@ int VCS_SOLVE::vcs_report(int iconv) plogf(" %-12.12s", SpName[i].c_str()); print_space(13); plogf("%14.7E %14.7E %12.4E", m_molNumSpecies_old[i], m_molNumSpecies_new[i], m_feSpecies_curr[i]); - plogf(" %3d", SpeciesUnknownType[i]); + plogf(" %3d", m_speciesUnknownType[i]); plogf("\n"); } for (i = m_numComponents; i < m_numSpeciesRdc; ++i) { @@ -132,10 +132,10 @@ int VCS_SOLVE::vcs_report(int iconv) plogf(" %-12.12s", SpName[l].c_str()); print_space(13); - if (SpeciesUnknownType[l] == VCS_SPECIES_TYPE_MOLNUM) { + if (m_speciesUnknownType[l] == VCS_SPECIES_TYPE_MOLNUM) { plogf("%14.7E %14.7E %12.4E", m_molNumSpecies_old[l], m_molNumSpecies_new[l], m_feSpecies_curr[l]); plogf(" KMolNum "); - } else if (SpeciesUnknownType[l] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + } else if (m_speciesUnknownType[l] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { plogf(" NA %14.7E %12.4E", 1.0, m_feSpecies_curr[l]); plogf(" Voltage = %14.7E", m_molNumSpecies_old[l]); } else { @@ -163,9 +163,9 @@ int VCS_SOLVE::vcs_report(int iconv) plogf(" %-12.12s", SpName[kspec].c_str()); plogf(" %14.7E %14.7E %12.4E", m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_deltaGRxn_new[kspec]); - if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) { + if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) { plogf(" KMol_Num"); - } else if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + } else if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { plogf(" Voltage"); } else { plogf(" Unknown"); @@ -317,10 +317,10 @@ int VCS_SOLVE::vcs_report(int iconv) plogf("%14.7E ", m_SSfeSpecies[l]); plogf("%14.7E ", log(ActCoeff[l])); double tpmoles = m_tPhaseMoles_old[pid]; - double phi = phasePhi[pid]; + double phi = m_phasePhi[pid]; double eContrib = phi * Charge[l] * Faraday_dim; double lx = 0.0; - if (SpeciesUnknownType[l] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[l] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { lx = 0.0; } else { if (tpmoles > 0.0 && m_molNumSpecies_old[l] > 0.0) { diff --git a/Cantera/src/equil/vcs_setMolesLinProg.cpp b/Cantera/src/equil/vcs_setMolesLinProg.cpp index ddd696ead..e8d186f52 100644 --- a/Cantera/src/equil/vcs_setMolesLinProg.cpp +++ b/Cantera/src/equil/vcs_setMolesLinProg.cpp @@ -91,7 +91,7 @@ int VCS_SOLVE::vcs_setMolesLinProg() { std::vector aw(m_numSpeciesTot, 0.0); for (ik = 0; ik < m_numSpeciesTot; ik++) { - if (SpeciesUnknownType[ik] != VCS_SPECIES_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[ik] != VCS_SPECIES_INTERFACIALVOLTAGE) { m_molNumSpecies_old[ik] = MAX(0.0, m_molNumSpecies_old[ik]); } } diff --git a/Cantera/src/equil/vcs_solve.cpp b/Cantera/src/equil/vcs_solve.cpp index 3224a7f83..4535b7a4b 100644 --- a/Cantera/src/equil/vcs_solve.cpp +++ b/Cantera/src/equil/vcs_solve.cpp @@ -106,7 +106,7 @@ namespace VCSnonideal { */ m_stoichCoeffRxnMatrix.resize(nspecies0, nelements, 0.0); - scSize.resize(nspecies0, 0.0); + m_scSize.resize(nspecies0, 0.0); m_spSize.resize(nspecies0, 1.0); m_feSpecies_curr.resize(nspecies0, 0.0); @@ -114,11 +114,11 @@ namespace VCSnonideal { m_feSpecies_new.resize(nspecies0, 0.0); m_molNumSpecies_old.resize(nspecies0, 0.0); - SpeciesUnknownType.resize(nspecies0, VCS_SPECIES_TYPE_MOLNUM); + m_speciesUnknownType.resize(nspecies0, VCS_SPECIES_TYPE_MOLNUM); DnPhase.resize(nspecies0, nphase0, 0.0); PhaseParticipation.resize(nspecies0, nphase0, 0); - phasePhi.resize(nphase0, 0.0); + m_phasePhi.resize(nphase0, 0.0); m_molNumSpecies_new.resize(nspecies0, 0.0); @@ -137,7 +137,7 @@ namespace VCSnonideal { TmpPhase.resize(nphase0, 0.0); TmpPhase2.resize(nphase0, 0.0); - FormulaMatrix.resize(nelements, nspecies0); + m_formulaMatrix.resize(nelements, nspecies0); TPhInertMoles.resize(nphase0, 0.0); @@ -497,7 +497,7 @@ namespace VCSnonideal { */ for (i = 0; i < nspecies; i++) { for (j = 0; j < nelements; j++) { - FormulaMatrix[j][i] = pub->FormulaMatrix[j][i]; + m_formulaMatrix[j][i] = pub->FormulaMatrix[j][i]; } } @@ -530,7 +530,7 @@ namespace VCSnonideal { /* * Copy the species unknown type */ - vcs_icopy(VCS_DATA_PTR(SpeciesUnknownType), + vcs_icopy(VCS_DATA_PTR(m_speciesUnknownType), VCS_DATA_PTR(pub->SpeciesUnknownType), nspecies); /* @@ -558,8 +558,8 @@ namespace VCSnonideal { for (j = 0; j < nelements; j++) { m_elemAbundancesGoal[j] = 0.0; for (kspec = 0; kspec < nspecies; kspec++) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - m_elemAbundancesGoal[j] += FormulaMatrix[j][kspec] * m_molNumSpecies_old[kspec]; + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + m_elemAbundancesGoal[j] += m_formulaMatrix[j][kspec] * m_molNumSpecies_old[kspec]; } } } diff --git a/Cantera/src/equil/vcs_solve.h b/Cantera/src/equil/vcs_solve.h index 912bb61ed..e82122712 100644 --- a/Cantera/src/equil/vcs_solve.h +++ b/Cantera/src/equil/vcs_solve.h @@ -733,7 +733,7 @@ public: * * Both element and species indecies are swapped. */ - DoubleStarStar FormulaMatrix; + DoubleStarStar m_formulaMatrix; //! Stoichiometric coefficient matrix for the reaction mechanism //! expressed in Reduced Canonical Form. @@ -763,7 +763,7 @@ public: * handled by the alt_min treatment or * should be handled as a major species. */ - std::vector scSize; + std::vector m_scSize; //! total size of the species /*! @@ -837,7 +837,7 @@ public: * set to zero in this initial treatment. * Later we may have non-zero interfacial currents. */ - std::vector SpeciesUnknownType; + std::vector m_speciesUnknownType; //! Change in the number of moles of phase, iphase, due to the noncomponent formation //! reaction, irxn, for species, k: @@ -851,7 +851,7 @@ public: IntStarStar PhaseParticipation; //! electric potential of the iph phase - std::vector phasePhi; + std::vector m_phasePhi; //! Tentative value of the mole number vector. It's also used to store the //! mole fraction vector. diff --git a/Cantera/src/equil/vcs_solve_TP.cpp b/Cantera/src/equil/vcs_solve_TP.cpp index c700dbfcc..45c968ed8 100644 --- a/Cantera/src/equil/vcs_solve_TP.cpp +++ b/Cantera/src/equil/vcs_solve_TP.cpp @@ -59,7 +59,7 @@ namespace VCSnonideal { double * const delTPhMoles, int kspec) { std::vector dchange(m_numPhases, 0.0); for (int k = 0; k < kspec; k++) { - if (SpeciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { int iph = PhaseID[k]; dchange[iph] += dsLocal[k]; } @@ -291,7 +291,7 @@ namespace VCSnonideal { for (i = 0; i < m_numSpeciesTot; ++i) { plogf(" %-12s", SpName[i].c_str()); for (j = 0; j < m_numElemConstraints; ++j) { - plogf("%3g", FormulaMatrix[j][i]); + plogf("%3g", m_formulaMatrix[j][i]); } if (PhaseID[i] == 0) { plogf(" 1"); @@ -303,9 +303,9 @@ namespace VCSnonideal { } print_space(47-m_numElemConstraints*3); plogf("%12.5E %12.5E", RT * m_SSfeSpecies[i], m_molNumSpecies_old[i]); - if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) { + if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) { plogf(" Mol_Num"); - } else if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + } else if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { plogf(" Voltage"); } else { plogf(" Unknown"); @@ -602,7 +602,7 @@ namespace VCSnonideal { for (int j = 0; j < m_numElemConstraints; ++j) { int elType = m_elType[j]; if (elType == VCS_ELEM_TYPE_ABSPOS) { - double atomComp = FormulaMatrix[j][kspec]; + double atomComp = m_formulaMatrix[j][kspec]; if (atomComp > 0.0) { double maxPermissible = m_elemAbundancesGoal[j] / atomComp; if (maxPermissible < VCS_DELETE_MINORSPECIES_CUTOFF) { @@ -945,7 +945,7 @@ namespace VCSnonideal { * Skip the line search if we are birthing a species */ if (dx != 0.0 && (m_molNumSpecies_old[kspec] > 0.0) && - (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE)) { + (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE)) { double dx_old = dx; #ifdef DEBUG_MODE dx = vcs_line_search(irxn, dx_old, ANOTE); @@ -959,7 +959,7 @@ namespace VCSnonideal { /***********************************************************************/ /****** CALCULATE KMOLE NUMBER CHANGE FOR THE COMPONENT BASIS **********/ /***********************************************************************/ - if (dx != 0.0 && (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE)) { + if (dx != 0.0 && (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE)) { /* * Change the amount of the component compounds according * to the reaction delta that we just computed. @@ -1083,7 +1083,7 @@ namespace VCSnonideal { */ for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) { m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + m_deltaMolNumSpecies[kspec]; - if (m_molNumSpecies_new[kspec] < 0.0 && (SpeciesUnknownType[kspec] + if (m_molNumSpecies_new[kspec] < 0.0 && (m_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(), m_molNumSpecies_new[kspec]); @@ -2030,7 +2030,7 @@ namespace VCSnonideal { int iphase = PhaseID[kspec]; vcs_VolPhase *Vphase = VPhaseList[iphase]; *do_delete = FALSE; - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (w_kspec <= 0.0) { w_kspec = VCS_DELETE_MINORSPECIES_CUTOFF; } @@ -2144,7 +2144,7 @@ namespace VCSnonideal { int j; double tmp; double delta = *delta_ptr; - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { /* * Attempt the given dx. If it doesn't work, try to see if a smaller * one would work, @@ -2214,7 +2214,7 @@ namespace VCSnonideal { /* * Calculate a delta that will eliminate the species. */ - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { double dx = -(m_molNumSpecies_old[kspec]); if (dx != 0.0) { retn = delta_species(kspec, &dx); @@ -2301,7 +2301,7 @@ namespace VCSnonideal { if (Vphase->Existence != 2) { Vphase->Existence = 0; for (kspec = 0; kspec < m_numSpeciesRdc; kspec++) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (PhaseID[kspec] == iph) { if (m_molNumSpecies_old[kspec] > 0.0) { Vphase->Existence = 1; @@ -2440,7 +2440,7 @@ namespace VCSnonideal { */ for (kspec = 0; kspec < m_numSpeciesRdc; ++kspec) { if (PhaseID[kspec] == iph) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { irxn = kspec - m_numComponents; /* * calculate an extent of rxn, dx, that zeroes out the species. @@ -2856,7 +2856,7 @@ namespace VCSnonideal { kspec = ir[irxn]; - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { dnPhase_irxn = DnPhase[irxn]; @@ -3099,7 +3099,7 @@ namespace VCSnonideal { m_deltaGRxn_new[irxn], ANOTE); } #endif - } /* End of loop over SpeciesUnknownType */ + } /* End of loop over m_speciesUnknownType */ } /* End of loop over non-component stoichiometric formation reactions */ #ifdef DEBUG_MODE if (vcs_debug_print_lvl >= 2) { @@ -3268,7 +3268,7 @@ namespace VCSnonideal { double sum = 0.0; for (k = 0; k < Vphase->NVolSpecies; k++) { kspec = Vphase->IndSpecies[k]; - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { sum += m_molNumSpecies_old[kspec]; } if (sum > 0.0) break; @@ -3386,7 +3386,7 @@ namespace VCSnonideal { vcs_print_stringTrunc(SpName[k].c_str(), 11, 1); plogf(" | "); for (j = 0; j < m_numElemConstraints; j++) { - plogf(" %8.2g", FormulaMatrix[j][k]); + plogf(" %8.2g", m_formulaMatrix[j][k]); } plogf("\n"); } @@ -3412,7 +3412,7 @@ namespace VCSnonideal { * Take out the Voltage unknowns from consideration */ for (k = 0; k < m_numSpeciesTot; k++) { - if (SpeciesUnknownType[k] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[k] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { aw[k] = test; } } @@ -3485,13 +3485,13 @@ namespace VCSnonideal { int nonZeroesKspec = 0; for (kspec = ncTrial; kspec < m_numSpeciesTot; kspec++) { if (aw[kspec] >= 0.0) { - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { maxConcPossKspec = 1.0E10; nonZeroesKspec = 0; for (int j = 0; j < m_numElemConstraints; ++j) { if (ElActive[j]) { if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) { - double nu = FormulaMatrix[j][kspec]; + double nu = m_formulaMatrix[j][kspec]; if (nu != 0.0) { nonZeroesKspec++; maxConcPossKspec = MIN(m_elemAbundancesGoal[j] / nu, maxConcPossKspec); @@ -3573,7 +3573,7 @@ namespace VCSnonideal { */ jl = jr; for (j = 0; j < m_numElemConstraints; ++j) { - sm[j + jr*m_numElemConstraints] = FormulaMatrix[j][k]; + sm[j + jr*m_numElemConstraints] = m_formulaMatrix[j][k]; } if (jl > 0) { /* @@ -3662,12 +3662,12 @@ namespace VCSnonideal { * This algorithm makes the assumption that the * first nc rows of the formula matrix aren't rank deficient. * However, this might not be the case. For example, assume - * that the first element in FormulaMatrix[] is argon. Assume that + * that the first element in m_formulaMatrix[] is argon. Assume that * no species in the matrix problem actually includes argon. * Then, the first row in sm[], below will be indentically * zero. bleh. * What needs to be done is to perform a rearrangement - * of the ELEMENTS -> i.e. rearrange, FormulaMatrix, sp, and m_elemAbundancesGoal, such + * of the ELEMENTS -> i.e. rearrange, m_formulaMatrix, sp, and m_elemAbundancesGoal, such * that the first nc elements form in combination with the * nc components create an invertible sm[]. not a small * project, but very doable. @@ -3681,13 +3681,13 @@ namespace VCSnonideal { */ for (j = 0; j < ncTrial; ++j) { for (i = 0; i < ncTrial; ++i) { - sm[i + j*m_numElemConstraints] = FormulaMatrix[i][j]; + sm[i + j*m_numElemConstraints] = m_formulaMatrix[i][j]; } } for (i = 0; i < m_numRxnTot; ++i) { k = ir[i]; for (j = 0; j < ncTrial; ++j) { - m_stoichCoeffRxnMatrix[i][j] = FormulaMatrix[j][k]; + m_stoichCoeffRxnMatrix[i][j] = m_formulaMatrix[j][k]; } } /* @@ -3722,14 +3722,14 @@ namespace VCSnonideal { } } for (k = 0; k < m_numSpeciesTot; k++) { - if (SpeciesUnknownType[k] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[k] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { for (j = 0; j < ncTrial; ++j) { for (i = 0; i < ncTrial; ++i) { if (i == jlose) { - sm[i + j*m_numElemConstraints] = FormulaMatrix[juse][j]; + sm[i + j*m_numElemConstraints] = m_formulaMatrix[juse][j]; } else { - sm[i + j*m_numElemConstraints] = FormulaMatrix[i][j]; + sm[i + j*m_numElemConstraints] = m_formulaMatrix[i][j]; } } } @@ -3737,9 +3737,9 @@ namespace VCSnonideal { k = ir[i]; for (j = 0; j < ncTrial; ++j) { if (j == jlose) { - aw[j] = FormulaMatrix[juse][k]; + aw[j] = m_formulaMatrix[juse][k]; } else { - aw[j] = FormulaMatrix[j][k]; + aw[j] = m_formulaMatrix[j][k]; } } } @@ -3764,7 +3764,7 @@ namespace VCSnonideal { for (j = 0; j < ncTrial; j++) { szTmp += fabs(m_stoichCoeffRxnMatrix[i][j]); } - scSize[i] = szTmp; + m_scSize[i] = szTmp; } @@ -3782,7 +3782,7 @@ namespace VCSnonideal { for (j = 0; j < ncTrial; j++) { plogf("%-10.10s", SpName[j].c_str()); } - //plogf("| scSize"); + //plogf("| m_scSize"); plogf("\n"); for (i = 0; i < m_numRxnTot; i++) { plogf(" --- %3d ", ir[i]); @@ -3791,7 +3791,7 @@ namespace VCSnonideal { for (j = 0; j < ncTrial; j++) { plogf(" %6.2f", m_stoichCoeffRxnMatrix[i][j]); } - //plogf(" | %6.2f", scSize[i]); + //plogf(" | %6.2f", m_scSize[i]); plogf("\n"); } plogf(" "); for(i=0; i<77; i++) plogf("-"); plogf("\n"); @@ -3899,7 +3899,7 @@ namespace VCSnonideal { int iph, k; if (kspec < m_numComponents) return VCS_SPECIES_COMPONENT; - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { return VCS_SPECIES_INTERFACIALVOLTAGE; } iph = PhaseID[kspec]; @@ -3952,7 +3952,7 @@ namespace VCSnonideal { for (int j = 0; j < m_numElemConstraints; ++j) { int elType = m_elType[j]; if (elType == VCS_ELEM_TYPE_ABSPOS) { - double atomComp = FormulaMatrix[j][kspec]; + double atomComp = m_formulaMatrix[j][kspec]; if (atomComp > 0.0) { double maxPermissible = m_elemAbundancesGoal[j] / atomComp; if (maxPermissible < VCS_DELETE_MINORSPECIES_CUTOFF) { @@ -3992,7 +3992,7 @@ namespace VCSnonideal { * phase and shares a non-zero stoichiometric coefficient, then * the current species is a major species. */ - double szAdj = scSize[irxn] * std::sqrt((double)m_numRxnTot); + double szAdj = m_scSize[irxn] * std::sqrt((double)m_numRxnTot); for (k = 0; k < m_numComponents; ++k) { if (!(SSPhase[k])) { if (m_stoichCoeffRxnMatrix[irxn][k] != 0.0) { @@ -4106,7 +4106,7 @@ namespace VCSnonideal { continue; } } - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { #ifdef DEBUG_MODE if (molNum[kspec] != phi) { plogf("We have an inconsistency!\n"); @@ -4159,7 +4159,7 @@ namespace VCSnonideal { * Ideal Mixtures: * * m_feSpecies(I) = m_SSfeSpecies(I) + ln(z(I)) - ln(m_tPhaseMoles[iph]) - * + Charge[I] * Faraday_dim * phasePhi[iphase]; + * + Charge[I] * Faraday_dim * m_phasePhi[iphase]; * * ( This is equivalent to the adding the log of the * mole fraction onto the standard chemical @@ -4170,7 +4170,7 @@ namespace VCSnonideal { * * m_feSpecies(I) = m_SSfeSpecies(I) * + ln(ActCoeff[I] * z(I)) - ln(m_tPhaseMoles[iph]) - * + Charge[I] * Faraday_dim * phasePhi[iphase]; + * + Charge[I] * Faraday_dim * m_phasePhi[iphase]; * * ( This is equivalent to the adding the log of the * mole fraction multiplied by the activity coefficient @@ -4184,7 +4184,7 @@ namespace VCSnonideal { * m_feSpecies(I) = m_SSfeSpecies(I) * + ln(ActCoeff[I] * z(I)) - ln(m_tPhaseMoles[iph]) * - ln(Mnaught * m_units) - * + Charge[I] * Faraday_dim * phasePhi[iphase]; + * + Charge[I] * Faraday_dim * m_phasePhi[iphase]; * * note: m_SSfeSpecies(I) is the molality based standard state. * However, ActCoeff[I] is the molar based activity coefficient @@ -4196,7 +4196,7 @@ namespace VCSnonideal { * * m_feSpecies(I) = m_SSfeSpecies(I) * + ln(ActCoeff_M[I] * m(I)) - * + Charge[I] * Faraday_dim * phasePhi[iphase]; + * + Charge[I] * Faraday_dim * m_phasePhi[iphase]; * where m[I] is the molality of the ith solute * * m[I] = Xmol[I] / ( Xmol[N] * Mnaught * m_units) @@ -4299,7 +4299,7 @@ namespace VCSnonideal { } for (kspec = 0; kspec < m_numSpeciesTot; kspec++) { - if(SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if(m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { iph = PhaseID[kspec]; tlogMoles[iph] += z[kspec]; } @@ -4344,7 +4344,7 @@ namespace VCSnonideal { Vphase->setMolesFromVCS(z); Vphase->sendToVCSActCoeff(VCS_DATA_PTR(ActCoeff)); } - phasePhi[iphase] = Vphase->electricPotential(); + m_phasePhi[iphase] = Vphase->electricPotential(); CurrPhAC[iphase] = 1; } } @@ -4359,9 +4359,9 @@ namespace VCSnonideal { */ for (kspec = l1; kspec < l2; ++kspec) { iphase = PhaseID[kspec]; - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { #ifdef DEBUG_MODE - if (z[kspec] != phasePhi[iphase]) { + if (z[kspec] != m_phasePhi[iphase]) { plogf("We have an inconsistency!\n"); exit(-1); } @@ -4371,7 +4371,7 @@ namespace VCSnonideal { } #endif m_feSpecies_curr[kspec] = - m_SSfeSpecies[kspec] + Charge[kspec] * Faraday_dim * phasePhi[iphase]; + m_SSfeSpecies[kspec] + Charge[kspec] * Faraday_dim * m_phasePhi[iphase]; } else { if (SSPhase[kspec]) { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; @@ -4382,14 +4382,14 @@ namespace VCSnonideal { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(ActCoeff[kspec] * VCS_DELETE_MINORSPECIES_CUTOFF) - tlogMoles[PhaseID[kspec]] - SpecLnMnaught[kspec] - + Charge[kspec] * Faraday_dim * phasePhi[iphase]; + + Charge[kspec] * Faraday_dim * m_phasePhi[iphase]; } else { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; } } else { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(ActCoeff[kspec] * z[kspec]) - tlogMoles[PhaseID[kspec]] - SpecLnMnaught[kspec] - + Charge[kspec] * Faraday_dim * phasePhi[iphase]; + + Charge[kspec] * Faraday_dim * m_phasePhi[iphase]; } } } @@ -4402,9 +4402,9 @@ namespace VCSnonideal { if (spStatus[irxn] != VCS_SPECIES_MINOR) { kspec = ir[irxn]; iphase = PhaseID[kspec]; - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { #ifdef DEBUG_MODE - if (z[kspec] != phasePhi[iphase]) { + if (z[kspec] != m_phasePhi[iphase]) { plogf("We have an inconsistency!\n"); exit(-1); } @@ -4414,7 +4414,7 @@ namespace VCSnonideal { } #endif m_feSpecies_curr[kspec] = - m_SSfeSpecies[kspec] + Charge[kspec] * Faraday_dim * phasePhi[iphase]; + m_SSfeSpecies[kspec] + Charge[kspec] * Faraday_dim * m_phasePhi[iphase]; } else { if (SSPhase[kspec]) { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; @@ -4425,14 +4425,14 @@ namespace VCSnonideal { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(ActCoeff[kspec] * VCS_DELETE_MINORSPECIES_CUTOFF) - tlogMoles[PhaseID[kspec]] - SpecLnMnaught[kspec] - + Charge[kspec] * Faraday_dim * phasePhi[iphase]; ; + + Charge[kspec] * Faraday_dim * m_phasePhi[iphase]; ; } else { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; } } else { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec] + log(ActCoeff[kspec] * z[kspec]) - tlogMoles[PhaseID[kspec]] - SpecLnMnaught[kspec] - + Charge[kspec] * Faraday_dim * phasePhi[iphase]; + + Charge[kspec] * Faraday_dim * m_phasePhi[iphase]; } } } @@ -4446,9 +4446,9 @@ namespace VCSnonideal { if (spStatus[irxn] == VCS_SPECIES_MINOR) { kspec = ir[irxn]; iphase = PhaseID[kspec]; - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { #ifdef DEBUG_MODE - if (z[kspec] != phasePhi[iphase]) { + if (z[kspec] != m_phasePhi[iphase]) { plogf("We have an inconsistency!\n"); exit(-1); } @@ -4458,7 +4458,7 @@ namespace VCSnonideal { } #endif m_feSpecies_curr[kspec] = - m_SSfeSpecies[kspec] + Charge[kspec] * Faraday_dim * phasePhi[iphase]; ; + m_SSfeSpecies[kspec] + Charge[kspec] * Faraday_dim * m_phasePhi[iphase]; ; } else { if (SSPhase[kspec]) { m_feSpecies_curr[kspec] = m_SSfeSpecies[kspec]; @@ -4499,8 +4499,8 @@ namespace VCSnonideal { for (j = 0; j < m_numElemConstraints; ++j) { for (int i = 0; i < m_numSpeciesTot; ++i) { - if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { - eav[j] += FormulaMatrix[j][i] * m_molNumSpecies_old[i]; + if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + eav[j] += m_formulaMatrix[j][i] * m_molNumSpecies_old[i]; } } } @@ -4565,7 +4565,7 @@ namespace VCSnonideal { m_tPhaseMoles_old[i] = TPhInertMoles[i]; } for (i = 0; i < m_numSpeciesTot; i++) { - if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) { + if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) { m_tPhaseMoles_old[PhaseID[i]] += m_molNumSpecies_old[i]; } } @@ -4697,7 +4697,7 @@ namespace VCSnonideal { vcsUtil_stsw(SpName, k1, k2); SWAP(m_molNumSpecies_old[k1], m_molNumSpecies_old[k2], t1); - SWAP(SpeciesUnknownType[k1], SpeciesUnknownType[k2], j); + SWAP(m_speciesUnknownType[k1], m_speciesUnknownType[k2], j); 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); @@ -4719,7 +4719,7 @@ namespace VCSnonideal { SWAP(VolPM[k1], VolPM[k2], t1); for (j = 0; j < m_numElemConstraints; ++j) { - SWAP(FormulaMatrix[j][k1], FormulaMatrix[j][k2], t1); + SWAP(m_formulaMatrix[j][k1], m_formulaMatrix[j][k2], t1); } if (UseActCoeffJac) { vcs_switch2D(dLnActCoeffdMolNum.baseDataAddr(), k1, k2); @@ -4746,7 +4746,7 @@ namespace VCSnonideal { for (j = 0; j < m_numComponents; ++j) { SWAP(m_stoichCoeffRxnMatrix[i1][j], m_stoichCoeffRxnMatrix[i2][j], t1); } - SWAP(scSize[i1], scSize[i2], t1); + SWAP(m_scSize[i1], m_scSize[i2], t1); for (iph = 0; iph < m_numPhases; iph++) { SWAP(DnPhase[i1][iph], DnPhase[i2][iph], t1); SWAP(PhaseParticipation[i1][iph], @@ -4825,7 +4825,7 @@ namespace VCSnonideal { for (irxn = 0; irxn < irxnl; ++irxn) { kspec = ir[irxn]; - if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { iph = PhaseID[kspec]; if (iph == iphase ) { if (m_molNumSpecies_old[kspec] > 0.0) zeroedPhase = FALSE; @@ -4917,7 +4917,7 @@ namespace VCSnonideal { int irxn = kspec - m_numComponents; int soldel = false; double dx = 0.0; - if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { return dx; } double w_kspec = VCS_DELETE_SPECIES_CUTOFF; @@ -4962,7 +4962,7 @@ namespace VCSnonideal { double *sc_irxn = m_stoichCoeffRxnMatrix[irxn]; for (int j = 0; j < m_numComponents; ++j) { // Only loop over element contraints that involve positive def. constraints - if (SpeciesUnknownType[j] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[j] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_molNumSpecies_old[j] > 0.0) { double tmp = sc_irxn[j] * dx; if (3.0*(-tmp) > m_molNumSpecies_old[j]) { diff --git a/Cantera/src/equil/vcs_species_thermo.cpp b/Cantera/src/equil/vcs_species_thermo.cpp index c3baace58..477f8467b 100644 --- a/Cantera/src/equil/vcs_species_thermo.cpp +++ b/Cantera/src/equil/vcs_species_thermo.cpp @@ -433,7 +433,7 @@ 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 (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { + if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { ts_ptr = SpeciesThermo[kspec]; ac = ts_ptr->eval_ac(kspec); Gxs += m_molNumSpecies_old[kspec]/totmol * log(ac);