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vcs_volPhase update: Made more members private.

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This commit is contained in:
Harry Moffat 2008-06-27 16:33:49 +00:00
parent 92450201d1
commit 2fe5039614
7 changed files with 76 additions and 33 deletions
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7
Cantera/src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -1371,7 +1371,7 @@ namespace VCSnonideal {
*/
if (tMoles > 0.0) {
for (k = 0; k < nSpPhase; k++) {
int kTa = VolPhase->IndSpecies[k];
int kTa = VolPhase->spGlobalIndexVCS(k);
vprob->mf[kTa] = vprob->w[kTa] / tMoles;
}
} else {
@ -1380,7 +1380,7 @@ namespace VCSnonideal {
* But, will start with this.
*/
for (k = 0; k < nSpPhase; k++) {
int kTa = VolPhase->IndSpecies[k];
int kTa = VolPhase->spGlobalIndexVCS(k);
vprob->mf[kTa]= 1.0 / (double) nSpPhase;
}
}
@ -1507,7 +1507,8 @@ namespace VCSnonideal {
kT++;
}
if (volPhase->phiVarIndex() >= 0) {
int kglob = volPhase->IndSpecies[volPhase->phiVarIndex()];
int kphi = volPhase->phiVarIndex();
int kglob = volPhase->spGlobalIndexVCS(kphi);
vprob->w[kglob] = tPhase->electricPotential();
}
volPhase->setMolesFromVCS(VCS_STATECALC_OLD, VCS_DATA_PTR(vprob->w));

29
Cantera/src/equil/vcs_VolPhase.cpp
View file

@ -1239,6 +1239,33 @@ namespace VCSnonideal {
#endif
m_existence = existence;
}
/**********************************************************************/
/**********************************************************************/
// Return the Global VCS index of the kth species in the phase
/*
* @param spIndex local species index (0 to the number of species
* in the phase)
*
* @return Returns the VCS_SOLVE species index of the that species
* This changes as rearrangements are carried out.
*/
int vcs_VolPhase::spGlobalIndexVCS(const int spIndex) const {
return IndSpecies[spIndex];
}
/**********************************************************************/
//! set the Global VCS index of the kth species in the phase
/*!
* @param spIndex local species index (0 to the number of species
* in the phase)
*
* @return Returns the VCS_SOLVE species index of the that species
* This changes as rearrangements are carried out.
*/
void vcs_VolPhase::setSpGlobalIndexVCS(const int spIndex,
const int spGlobalIndex) {
IndSpecies[spIndex] = spGlobalIndex;
}
/**********************************************************************/
}

23
Cantera/src/equil/vcs_VolPhase.h
View file

@ -431,6 +431,27 @@ namespace VCSnonideal {
*/
void setExistence(const int existence);
//! Return the Global VCS index of the kth species in the phase
/*!
* @param spIndex local species index (0 to the number of species
* in the phase)
*
* @return Returns the VCS_SOLVE species index of the that species
* This changes as rearrangements are carried out.
*/
int spGlobalIndexVCS(const int spIndex) const;
//! set the Global VCS index of the kth species in the phase
/*!
* @param spIndex local species index (0 to the number of species
* in the phase)
*
* @return Returns the VCS_SOLVE species index of the that species
* This changes as rearrangements are carried out.
*/
void setSpGlobalIndexVCS(const int spIndex, const int spGlobalIndex);
private:
//! Evaluate the activity coefficients at the current conditions
@ -663,6 +684,7 @@ namespace VCSnonideal {
*/
int Activity_Coeff_Model;
private:
//! Index into the species vectors
/*!
* Maps the phase species number into the global species number.
@ -671,7 +693,6 @@ namespace VCSnonideal {
*/
std::vector<int> IndSpecies;
private:
//! Vector of Species structures for the species belonging to this phase
/*!
* The index into this vector is the species index within the phase.

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

@ -322,7 +322,7 @@ namespace VCSnonideal {
Vphase = VPhaseList[iphase];
Vphase->setState_TP(T, PresPA);
for (int kindex = 0; kindex < Vphase->NVolSpecies; kindex++) {
int kglob = Vphase->IndSpecies[kindex];
int kglob = Vphase->spGlobalIndexVCS(kindex);
plogf("%16s ", SpName[kglob].c_str());
if (kindex == 0) {
plogf("%16s", Vphase->PhaseName.c_str());
@ -454,7 +454,7 @@ namespace VCSnonideal {
* Tell the phase object about the current position of the
* species within the global species vector
*/
volPhase->IndSpecies[k] = kT;
volPhase->setSpGlobalIndexVCS(k, kT);
return kT;
}

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

@ -725,7 +725,7 @@ namespace VCSnonideal {
Vphase = m_VolPhaseList[iph];
for (int k = 0; k < Vphase->NVolSpecies; k++) {
vcs_SpeciesProperties *sProp = Vphase->speciesProperty(k);
int kT = Vphase->IndSpecies[k];
int kT = Vphase->spGlobalIndexVCS(k);
sProp->SpeciesThermo = m_speciesThermoList[kT];
}
}
@ -746,10 +746,10 @@ namespace VCSnonideal {
* So SpecLnMnaught[iSolvent] = 0.0, and the
* loop below starts at 1, not 0.
*/
int iSolvent = Vphase->IndSpecies[0];
int iSolvent = Vphase->spGlobalIndexVCS(0);
double mnaught = m_wtSpecies[iSolvent] / 1000.;
for (int k = 1; k < Vphase->NVolSpecies; k++) {
int kspec = Vphase->IndSpecies[k];
int kspec = Vphase->spGlobalIndexVCS(k);
m_actConventionSpecies[kspec] = Vphase->m_activityConvention;
m_lnMnaughtSpecies[kspec] = log(mnaught);
}
@ -959,24 +959,16 @@ namespace VCSnonideal {
for (int iph = 0; iph < pub->NPhase; iph++) {
vcs_VolPhase *pubPhase = pub->VPhaseList[iph];
vcs_VolPhase *vPhase = m_VolPhaseList[iph];
//pubPhase->setExistence(vPhase->exists());
// Note pubPhase is not the same as vPhase, since they contain
// different indexing into the solution vector.
// pubPhase->TMoles = vPhase->TMoles;
pubPhase->TMolesInert = vPhase->TMolesInert;
pubPhase->setTotalMoles(vPhase->TotalMoles());
pubPhase->setElectricPotential(vPhase->electricPotential());
double sumMoles = pubPhase->TMolesInert;
pubPhase->setMoleFractions(VCS_DATA_PTR(vPhase->moleFractions()));
for (int k = 0; k < pubPhase->NVolSpecies; k++) {
kT = pubPhase->IndSpecies[k];
//pubPhase->SS0ChemicalPotential[k] = vPhase->SS0ChemicalPotential[k];
//pubPhase->StarMolarVol[k] = vPhase->StarMolarVol[k];
//pubPhase->PartialMolarVol[k] = vPhase->PartialMolarVol[k];
//pubPhase->ActCoeff[k] = vPhase->ActCoeff[k];
kT = pubPhase->spGlobalIndexVCS(k);
if (pubPhase->phiVarIndex() == k) {
k1 = vPhase->IndSpecies[k];
k1 = vPhase->spGlobalIndexVCS(k);
double tmp = m_molNumSpecies_old[k1];
if (! vcs_doubleEqual( pubPhase->electricPotential() , tmp)) {
plogf("We have an inconsistency in voltage, %g, %g\n",

26
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -2658,7 +2658,7 @@ namespace VCSnonideal {
}
int irxn, kspec;
if (Vphase->SingleSpecies) {
kspec = Vphase->IndSpecies[0];
kspec = Vphase->spGlobalIndexVCS(0);
irxn = kspec + m_numComponents;
if(m_deltaGRxn_old[irxn] < 0.0) {
return true;
@ -2668,7 +2668,7 @@ namespace VCSnonideal {
double phaseDG = 1.0;
for (int kk = 0; kk < Vphase->NVolSpecies; kk++) {
kspec = Vphase->IndSpecies[kk];
kspec = Vphase->spGlobalIndexVCS(kk);
irxn = kspec + m_numComponents;
if (m_deltaGRxn_old[irxn] > 50.0) m_deltaGRxn_old[irxn] = 50.0;
if (m_deltaGRxn_old[irxn] < -50.0) m_deltaGRxn_old[irxn] = -50.0;
@ -3457,7 +3457,7 @@ namespace VCSnonideal {
if (! Vphase->SingleSpecies) {
double sum = 0.0;
for (k = 0; k < Vphase->NVolSpecies; k++) {
kspec = Vphase->IndSpecies[k];
kspec = Vphase->spGlobalIndexVCS(k);
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
sum += molNumSpecies[kspec];
}
@ -3471,7 +3471,7 @@ namespace VCSnonideal {
if (lneed) {
double poly = 0.0;
for (k = 0; k < Vphase->NVolSpecies; k++) {
kspec = Vphase->IndSpecies[k];
kspec = Vphase->spGlobalIndexVCS(k);
irxn = kspec - m_numComponents;
// We may need to look at deltaGRxn for components!
if (irxn >= 0) {
@ -3486,7 +3486,7 @@ namespace VCSnonideal {
* the phase will come back into existence.
*/
for (k = 0; k < Vphase->NVolSpecies; k++) {
kspec = Vphase->IndSpecies[k];
kspec = Vphase->spGlobalIndexVCS(k);
irxn = kspec - m_numComponents;
if (irxn >= 0) {
deltaGRxn[irxn] = 1.0 - poly;
@ -4390,7 +4390,7 @@ namespace VCSnonideal {
#endif
double tMoles = TPhInertMoles[iph];
for (k = 0; k < nkk; k++) {
kspec = Vphase->IndSpecies[k];
kspec = Vphase->spGlobalIndexVCS(k);
tMoles += molNum[kspec];
}
double tlogMoles = 0.0;
@ -4405,7 +4405,7 @@ namespace VCSnonideal {
double Faraday_phi = m_Faraday_dim * phi;
for (k = 0; k < nkk; k++) {
kspec = Vphase->IndSpecies[k];
kspec = Vphase->spGlobalIndexVCS(k);
if (kspec >= m_numComponents) {
int irxn = kspec - m_numComponents;
if (!do_deleted &&
@ -5009,17 +5009,19 @@ namespace VCSnonideal {
kp1 = m_speciesLocalPhaseIndex[k1];
kp2 = m_speciesLocalPhaseIndex[k2];
#ifdef DEBUG_MODE
if (pv1->IndSpecies[kp1] != k1) {
if (pv1->spGlobalIndexVCS(kp1) != k1) {
plogf("Indexing error in program\n");
exit(-1);
}
if (pv2->IndSpecies[kp2] != k2) {
if (pv2->spGlobalIndexVCS(kp2) != k2) {
plogf("Indexing error in program\n");
exit(-1);
}
#endif
pv1->IndSpecies[kp1] = k2;
pv2->IndSpecies[kp2] = k1;
pv1->setSpGlobalIndexVCS(kp1, k2);
pv2->setSpGlobalIndexVCS(kp2, k1);
//pv1->IndSpecies[kp1] = k2;
//pv2->IndSpecies[kp2] = k1;
vcsUtil_stsw(m_speciesName, k1, k2);
SWAP(m_molNumSpecies_old[k1], m_molNumSpecies_old[k2], t1);
@ -5156,7 +5158,7 @@ namespace VCSnonideal {
* Single species Phase
*/
if (vPhase->SingleSpecies) {
kspec = vPhase->IndSpecies[0];
kspec = vPhase->spGlobalIndexVCS(0);
#ifdef DEBUG_MODE
if (iphase != m_phaseID[kspec]) {
plogf("vcs_deltag_Phase index error\n");

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

@ -391,7 +391,7 @@ double VCS_SOLVE::vcs_Gxs_phase_calc(vcs_VolPhase *Vphase, double *mf_PO)
VCS_SPECIES_THERMO *ts_ptr;
if (Vphase->Activity_Coeff_Model != VCS_AC_CONSTANT) {
for (kspec = 0; kspec < Vphase->NVolSpecies; kspec++) {
kglob = Vphase->IndSpecies[kspec];
kglob = Vphase->spGlobalIndexVCS(kspec);
ts_ptr = m_speciesThermoList[kglob];
ac = ts_ptr->eval_ac(kspec);
Gxs += mf_PO[kspec] * log(ac);