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This commit is contained in:
Harry Moffat 2008-05-16 15:25:08 +00:00
parent 8a98660831
commit 7b4b970253
12 changed files with 231 additions and 221 deletions
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2
Cantera/src/equil/vcs_Gibbs.cpp
View file

@ -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];
}

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

@ -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];
}
}

19
Cantera/src/equil/vcs_elem.cpp
View file

@ -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",

10
Cantera/src/equil/vcs_elem_rearrange.cpp
View file

@ -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);
}
}

22
Cantera/src/equil/vcs_inest.cpp
View file

@ -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 {

10
Cantera/src/equil/vcs_prep.cpp
View file

@ -43,7 +43,7 @@ namespace VCSnonideal {
std::vector<int> 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];

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

@ -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);

31
Cantera/src/equil/vcs_rxnadj.cpp
View file

@ -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]);
}
}

34
Cantera/src/equil/vcs_solve.cpp
View file

@ -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;
}
/*

24
Cantera/src/equil/vcs_solve.h
View file

@ -1168,9 +1168,13 @@ public:
*/
std::vector<int> 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<int> spStatus;
* -> Length equal to number of non-components
*/
std::vector<int> m_rxnStatus;
//! Mapping from the species number to the phase number
std::vector<int> PhaseID;
std::vector<int> m_phaseID;
//! Boolean indicating whether a species belongs to a single-species phase
std::vector<int> SSPhase;
std::vector<int> m_SSPhase;
//! Species string name for the kth species
@ -1201,7 +1205,7 @@ public:
/*!
* ElName[j] = String containing element names
*/
std::vector<std::string> ElName;
std::vector<std::string> m_elementName;
//! Type of the element constraint
/*!
@ -1225,7 +1229,7 @@ public:
* The default is true
* Length = nelements
*/
std::vector<int> ElActive;
std::vector<int> m_elementActive;
//! Array of Phase Structures
/*!
@ -1234,7 +1238,7 @@ public:
std::vector<vcs_VolPhase *> 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.

282
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -60,7 +60,7 @@ namespace VCSnonideal {
std::vector<double> 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

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

@ -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);