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Changed names of some variables.

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This commit is contained in:
Harry Moffat 2008-05-12 19:37:01 +00:00
parent 03a1f8dca2
commit 9fcced29d0
11 changed files with 134 additions and 134 deletions
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66
Cantera/src/equil/vcs_elem.cpp
View file

@ -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;

4
Cantera/src/equil/vcs_elem_rearrange.cpp
View file

@ -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);
}

18
Cantera/src/equil/vcs_inest.cpp
View file

@ -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;
}
}

4
Cantera/src/equil/vcs_nondim.cpp
View file

@ -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;
}

4
Cantera/src/equil/vcs_prep.cpp
View file

@ -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;

14
Cantera/src/equil/vcs_report.cpp
View file

@ -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) {

2
Cantera/src/equil/vcs_setMolesLinProg.cpp
View file

@ -91,7 +91,7 @@ int VCS_SOLVE::vcs_setMolesLinProg() {
std::vector<double> 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]);
}
}

16
Cantera/src/equil/vcs_solve.cpp
View file

@ -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];
}
}
}

8
Cantera/src/equil/vcs_solve.h
View file

@ -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<double> scSize;
std::vector<double> 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<int> SpeciesUnknownType;
std::vector<int> 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<double> phasePhi;
std::vector<double> m_phasePhi;
//! Tentative value of the mole number vector. It's also used to store the
//! mole fraction vector.

130
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -59,7 +59,7 @@ namespace VCSnonideal {
double * const delTPhMoles, int kspec) {
std::vector<double> 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]) {

2
Cantera/src/equil/vcs_species_thermo.cpp
View file

@ -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);