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Changed the name of a variable.

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This commit is contained in:
Harry Moffat 2008-04-21 16:50:26 +00:00
parent 69e42f89cc
commit 75c11d40b3
7 changed files with 74 additions and 70 deletions
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14
Cantera/src/equil/vcs_inest.cpp
View file

@ -189,10 +189,10 @@ namespace VCSnonideal {
TMolesMultiphase += TPhMoles1[iph];
}
}
vcs_dcopy(VCS_DATA_PTR(wt), molNum, nspecies);
vcs_dcopy(VCS_DATA_PTR(m_molNumSpecies_new), molNum, nspecies);
for (kspec = 0; kspec < m_numComponents; ++kspec) {
if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_MOLNUM) {
wt[kspec] = 0.0;
m_molNumSpecies_new[kspec] = 0.0;
}
}
vcs_dcopy(VCS_DATA_PTR(m_feSpecies_curr), VCS_DATA_PTR(m_SSfeSpecies),
@ -202,10 +202,10 @@ namespace VCSnonideal {
if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) {
if (! SSPhase[kspec]) {
iph = PhaseID[kspec];
m_feSpecies_curr[kspec] += log(wt[kspec] / TPhMoles[iph]);
m_feSpecies_curr[kspec] += log(m_molNumSpecies_new[kspec] / TPhMoles[iph]);
}
} else {
wt[kspec] = 0.0;
m_molNumSpecies_new[kspec] = 0.0;
}
}
vcs_deltag(0, true);
@ -287,7 +287,9 @@ namespace VCSnonideal {
par = 0.5;
for (kspec = 0; kspec < m_numComponents; ++kspec) {
if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
if (par < -ds[kspec] / wt[kspec]) par = -ds[kspec] / wt[kspec];
if (par < -ds[kspec] / m_molNumSpecies_new[kspec]) {
par = -ds[kspec] / m_molNumSpecies_new[kspec];
}
}
}
par = 1. / par;
@ -303,7 +305,7 @@ namespace VCSnonideal {
do {
for (kspec = 0; kspec < m_numComponents; ++kspec) {
if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
molNum[kspec] = wt[kspec] + par * ds[kspec];
molNum[kspec] = m_molNumSpecies_new[kspec] + par * ds[kspec];
} else {
ds[kspec] = 0.0;
}

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

@ -286,7 +286,7 @@ int VCS_SOLVE::vcs_prep(void) {
*/
vcs_dzero(VCS_DATA_PTR(m_feSpecies_curr), m_numSpeciesTot);
vcs_vdzero(m_feSpecies_old, m_numSpeciesTot);
vcs_vdzero(wt, m_numSpeciesTot);
vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot);
vcs_dzero(&(DnPhase[0][0]), m_numSpeciesTot*NPhase);
vcs_izero(&(PhaseParticipation[0][0]), m_numSpeciesTot*NPhase);
vcs_dzero(VCS_DATA_PTR(DelTPhMoles), NPhase);

6
Cantera/src/equil/vcs_report.cpp
View file

@ -122,7 +122,7 @@ int VCS_SOLVE::vcs_report(int iconv)
for (i = 0; i < m_numComponents; ++i) {
plogf(" %-12.12s", SpName[i].c_str());
print_space(13);
plogf("%14.7E %14.7E %12.4E", soln[i], wt[i], m_feSpecies_curr[i]);
plogf("%14.7E %14.7E %12.4E", soln[i], m_molNumSpecies_new[i], m_feSpecies_curr[i]);
plogf(" %3d", SpeciesUnknownType[i]);
plogf("\n");
}
@ -132,7 +132,7 @@ int VCS_SOLVE::vcs_report(int iconv)
print_space(13);
if (SpeciesUnknownType[l] == VCS_SPECIES_TYPE_MOLNUM) {
plogf("%14.7E %14.7E %12.4E", soln[l], wt[l], m_feSpecies_curr[l]);
plogf("%14.7E %14.7E %12.4E", soln[l], m_molNumSpecies_new[l], m_feSpecies_curr[l]);
plogf(" MolNum ");
} else if (SpeciesUnknownType[l] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
plogf(" NA %14.7E %12.4E", 1.0, m_feSpecies_curr[l]);
@ -161,7 +161,7 @@ int VCS_SOLVE::vcs_report(int iconv)
for (kspec = m_numSpeciesRdc; kspec < nspecies; ++kspec) {
plogf(" %-12.12s", SpName[kspec].c_str());
plogf(" %14.7E %14.7E %12.4E",
soln[kspec], wt[kspec], dg[kspec]);
soln[kspec], m_molNumSpecies_new[kspec], dg[kspec]);
if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) {
plogf(" Mol_Num");
} else if (SpeciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {

17
Cantera/src/equil/vcs_rxnadj.cpp
View file

@ -412,7 +412,6 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig)
double *molNumBase = VCS_DATA_PTR(soln);
double *acBase = VCS_DATA_PTR(ActCoeff0);
double *ac = VCS_DATA_PTR(ActCoeff);
double *molNum = VCS_DATA_PTR(wt);
double molSum = 0.0;
double slope;
/*
@ -448,15 +447,16 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig)
}
if (dx_orig == 0.0) return 0.0;
vcs_dcopy(molNum, molNumBase, m_numSpeciesRdc);
vcs_dcopy(VCS_DATA_PTR(m_molNumSpecies_new), molNumBase, m_numSpeciesRdc);
molSum = molNumBase[kspec];
molNum[kspec] = molNumBase[kspec] + dx_orig;
m_molNumSpecies_new[kspec] = molNumBase[kspec] + dx_orig;
for (k = 0; k < m_numComponents; k++) {
molNum[k] = molNumBase[k] + sc_irxn[k] * dx_orig;
m_molNumSpecies_new[k] = molNumBase[k] + sc_irxn[k] * dx_orig;
molSum += molNumBase[k];
}
double deltaG1 = deltaG_Recalc_Rxn(irxn, molNum, ac, VCS_DATA_PTR(m_feSpecies_new));
double deltaG1 = deltaG_Recalc_Rxn(irxn, VCS_DATA_PTR(m_molNumSpecies_new),
ac, VCS_DATA_PTR(m_feSpecies_new));
/*
* If deltaG hasn't switched signs when going the full distance
@ -489,11 +489,12 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig)
* the dx *= 0.5 point
*/
dx *= 0.5;
molNum[kspec] = molNumBase[kspec] + dx;
m_molNumSpecies_new[kspec] = molNumBase[kspec] + dx;
for (k = 0; k < m_numComponents; k++) {
molNum[k] = molNumBase[k] + sc_irxn[k] * dx;
m_molNumSpecies_new[k] = molNumBase[k] + sc_irxn[k] * dx;
}
double deltaG = deltaG_Recalc_Rxn(irxn, molNum, ac, VCS_DATA_PTR(m_feSpecies_new));
double deltaG = deltaG_Recalc_Rxn(irxn, VCS_DATA_PTR(m_molNumSpecies_new),
ac, VCS_DATA_PTR(m_feSpecies_new));
/*
* If deltaG hasn't switched signs when going the full distance
* then we are heading in the appropriate direction, and

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

@ -120,7 +120,7 @@ namespace VCSnonideal {
PhaseParticipation.resize(nspecies0, nphase0, 0);
phasePhi.resize(nphase0, 0.0);
wt.resize(nspecies0, 0.0);
m_molNumSpecies_new.resize(nspecies0, 0.0);
dg.resize(nspecies0, 0.0);
dgl.resize(nspecies0, 0.0);
@ -788,8 +788,8 @@ namespace VCSnonideal {
for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
k = ind[kspec];
soln[kspec] = pub->w[k];
wt[kspec] = pub->mf[k];
m_feSpecies_curr[kspec] = pub->m_gibbsSpecies[k];
m_molNumSpecies_new[kspec] = pub->mf[k];
m_feSpecies_curr[kspec] = pub->m_gibbsSpecies[k];
}
/*
@ -924,7 +924,7 @@ namespace VCSnonideal {
pub->w[i] = 0.0;
plogf("voltage species = %g\n", soln[k1]);
}
pub->mf[i] = wt[k1];
pub->mf[i] = m_molNumSpecies_new[k1];
pub->m_gibbsSpecies[i] = m_feSpecies_curr[k1];
pub->VolPM[i] = VolPM[k1];
}

3
Cantera/src/equil/vcs_solve.h
View file

@ -496,7 +496,8 @@ public:
//! Tentative value of the mole number vector. It's also used to store the
//! mole fraction vector.
std::vector<double> wt;
//std::vector<double> wt;
std::vector<double> m_molNumSpecies_new;
//! Delta G(I) for the noncomponent species in the mechanism.
/*!

94
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -561,7 +561,7 @@ namespace VCSnonideal {
plogf(" --- %s currently zeroed (SpStatus=%-2d):",
SpName[kspec].c_str(), spStatus[irxn]);
plogf("%3d DG = %11.4E WT = %11.4E W = %11.4E DS = %11.4E\n",
irxn, dg[irxn], wt[kspec], soln[kspec], ds[kspec]);
irxn, dg[irxn], m_molNumSpecies_new[kspec], soln[kspec], ds[kspec]);
}
#endif
// HKM Alternative is to not allow ds[] = 0.0 phases
@ -572,7 +572,7 @@ namespace VCSnonideal {
// This could change in the future.
//if (dg[irxn] >= 0.0 || ds[kspec] <= 0.0) {
if (dg[irxn] >= 0.0 ) {
wt[kspec] = soln[kspec];
m_molNumSpecies_new[kspec] = soln[kspec];
ds[kspec] = 0.0;
resurrect = false;
#ifdef DEBUG_MODE
@ -626,17 +626,17 @@ namespace VCSnonideal {
if (ds[kspec] > 0.0) {
dx = ds[kspec] * 0.01;
wt[kspec] = soln[kspec] + dx;
m_molNumSpecies_new[kspec] = soln[kspec] + dx;
} else {
wt[kspec] = TMoles * VCS_DELETE_PHASE_CUTOFF * 10.;
dx = wt[kspec] - soln[kspec];
m_molNumSpecies_new[kspec] = TMoles * VCS_DELETE_PHASE_CUTOFF * 10.;
dx = m_molNumSpecies_new[kspec] - soln[kspec];
}
ds[kspec] = dx;
#ifdef DEBUG_MODE
sprintf(ANOTE, "Born:IC=-1 to IC=1:DG=%11.4E", dg[irxn]);
#endif
} else {
wt[kspec] = soln[kspec];
m_molNumSpecies_new[kspec] = soln[kspec];
ds[kspec] = 0.0;
dx = 0.0;
}
@ -649,7 +649,7 @@ namespace VCSnonideal {
* to minor species.
*/
if (iti != 0) {
wt[kspec] = soln[kspec];
m_molNumSpecies_new[kspec] = soln[kspec];
ds[kspec] = 0.0;
dx = 0.0;
#ifdef DEBUG_MODE
@ -657,7 +657,7 @@ namespace VCSnonideal {
if (vcs_debug_print_lvl >= 2) {
plogf(" --- "); plogf("%-12s", SpName[kspec].c_str());
plogf("%3d%11.4E%11.4E%11.4E | %s",
spStatus[irxn], soln[kspec], wt[kspec],
spStatus[irxn], soln[kspec], m_molNumSpecies_new[kspec],
ds[kspec], ANOTE);
plogendl();
}
@ -733,7 +733,7 @@ namespace VCSnonideal {
* irxn loop if it is superconverged.
*/
if (fabs(dg[irxn]) <= tolmaj2) {
wt[kspec] = soln[kspec];
m_molNumSpecies_new[kspec] = soln[kspec];
ds[kspec] = 0.0;
dx = 0.0;
#ifdef DEBUG_MODE
@ -741,7 +741,7 @@ namespace VCSnonideal {
if (vcs_debug_print_lvl >= 2) {
plogf(" --- "); plogf("%-12s", SpName[kspec].c_str());
plogf("%3d%11.4E%11.4E%11.4E | %s",
spStatus[irxn], soln[kspec], wt[kspec],
spStatus[irxn], soln[kspec], m_molNumSpecies_new[kspec],
ds[kspec], ANOTE);
plogendl();
}
@ -770,17 +770,17 @@ namespace VCSnonideal {
/*
* Form a tentative value of the new species moles
*/
wt[kspec] = soln[kspec] + dx;
m_molNumSpecies_new[kspec] = soln[kspec] + dx;
/*
* Check for non-positive mole fraction of major species.
* If we find one, we branch to a section below. Then,
* depending upon the outcome, we branch to sections below,
* or we restart the entire iteration.
*/
if (wt[kspec] <= 0.0) {
if (m_molNumSpecies_new[kspec] <= 0.0) {
#ifdef DEBUG_MODE
sprintf(ANOTE, "initial nonpos moles= %11.3E",
wt[kspec]);
m_molNumSpecies_new[kspec]);
#endif
/* ************************************************* */
/* *** NON-POSITIVE MOLES OF MAJOR SPECIES ********* */
@ -801,7 +801,7 @@ namespace VCSnonideal {
*/
dx = -0.9 * soln[kspec];
ds[kspec] = dx;
wt[kspec] = soln[kspec] + dx;
m_molNumSpecies_new[kspec] = soln[kspec] + dx;
/*
* Change major to minor if the current species
* has a mole number that is less than 1/100 of the
@ -811,9 +811,9 @@ namespace VCSnonideal {
* we can't call vcs_species_type() because the phase moles
* would be wrong.
*/
if (wt[kspec] < 0.005 * TMoles) {
if (m_molNumSpecies_new[kspec] < 0.005 * TMoles) {
iph = PhaseID[kspec];
if (wt[kspec] < (TPhMoles[iph] * 0.01)) {
if (m_molNumSpecies_new[kspec] < (TPhMoles[iph] * 0.01)) {
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Major species changed to minor: ");
@ -849,8 +849,8 @@ namespace VCSnonideal {
wx[j] = soln[j];
}
}
wt[kspec] = soln[kspec] + dx;
if (wt[kspec] > 0.0) {
m_molNumSpecies_new[kspec] = soln[kspec] + dx;
if (m_molNumSpecies_new[kspec] > 0.0) {
ds[kspec] = dx;
#ifdef DEBUG_MODE
sprintf(ANOTE,
@ -923,7 +923,7 @@ namespace VCSnonideal {
if (im && iti != 0) {
goto L_EQUILIB_CHECK;
}
wt[kspec] = soln[kspec];
m_molNumSpecies_new[kspec] = soln[kspec];
ds[kspec] = 0.0;
dx = 0.0;
}
@ -988,10 +988,10 @@ namespace VCSnonideal {
#endif
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
wt[kspec] = soln[kspec] + ds[kspec];
m_molNumSpecies_new[kspec] = soln[kspec] + ds[kspec];
plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str());
plogf("%3d%11.4E%11.4E%11.4E | %s",
spStatus[irxn], soln[kspec], wt[kspec],
spStatus[irxn], soln[kspec], m_molNumSpecies_new[kspec],
ds[kspec], ANOTE);
plogendl();
}
@ -1072,10 +1072,10 @@ namespace VCSnonideal {
* consistent with a new estimate of the state of the system.
*/
for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
wt[kspec] = soln[kspec] + ds[kspec];
if (wt[kspec] < 0.0 && (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE)) {
m_molNumSpecies_new[kspec] = soln[kspec] + ds[kspec];
if (m_molNumSpecies_new[kspec] < 0.0 && (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(), wt[kspec]);
kspec, SpName[kspec].c_str(), m_molNumSpecies_new[kspec]);
plogendl();
exit(-1);
}
@ -1094,7 +1094,7 @@ namespace VCSnonideal {
*/
vcs_updateVP(1);
//vcs_dfe(VCS_DATA_PTR(wt), 1, iti, 0, m_numSpeciesTot);
vcs_dfe(VCS_DATA_PTR(wt), 1, 0, 0, m_numSpeciesTot);
vcs_dfe(VCS_DATA_PTR(m_molNumSpecies_new), 1, 0, 0, m_numSpeciesTot);
/*
* Evaluate DeltaG for all components if ITI=0, and for
* major components only if ITI NE 0
@ -1120,7 +1120,7 @@ namespace VCSnonideal {
vcs_Total_Gibbs(VCS_DATA_PTR(soln), VCS_DATA_PTR(m_feSpecies_old),
VCS_DATA_PTR(TPhMoles)));
plogf(" --- Total tentative Dimensionless Gibbs Free Energy = %20.13E",
vcs_Total_Gibbs(VCS_DATA_PTR(wt), VCS_DATA_PTR(m_feSpecies_curr),
vcs_Total_Gibbs(VCS_DATA_PTR(m_molNumSpecies_new), VCS_DATA_PTR(m_feSpecies_curr),
VCS_DATA_PTR(TPhMoles1)));
plogendl();
}
@ -1138,13 +1138,13 @@ namespace VCSnonideal {
plogf(" FINAL MOLES INIT_DEL_G/RT TENT_DEL_G/RT FINAL_DELTA_G/RT\n");
for (i = 0; i < m_numComponents; ++i) {
plogf(" --- %-12.12s", SpName[i].c_str());
plogf(" %14.6E %14.6E %14.6E\n", soln[i], soln[i] + ds[i], wt[i]);
plogf(" %14.6E %14.6E %14.6E\n", soln[i], soln[i] + ds[i], m_molNumSpecies_new[i]);
}
for (kspec = m_numComponents; kspec < m_numSpeciesRdc; ++kspec) {
irxn = kspec - m_numComponents;
plogf(" --- %-12.12s", SpName[kspec].c_str());
plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", spStatus[irxn],
soln[kspec], soln[kspec]+ds[kspec], wt[kspec], dgl[irxn],
soln[kspec], soln[kspec]+ds[kspec], m_molNumSpecies_new[kspec], dgl[irxn],
m_deltaGRxn_tmp[irxn], dg[irxn]);
}
print_space(26);
@ -1158,7 +1158,7 @@ namespace VCSnonideal {
plogf(" Total moles of liquid = %15.7E\n", 0.0);
}
plogf(" Total New Dimensionless Gibbs Free Energy = %20.13E\n",
vcs_Total_Gibbs(VCS_DATA_PTR(wt), VCS_DATA_PTR(m_feSpecies_curr),
vcs_Total_Gibbs(VCS_DATA_PTR(m_molNumSpecies_new), VCS_DATA_PTR(m_feSpecies_curr),
VCS_DATA_PTR(TPhMoles1)));
plogf(" -----------------------------------------------------");
plogendl();
@ -1181,14 +1181,14 @@ namespace VCSnonideal {
for (i = 0; i < m_numComponents; ++i) {
plogf(" --- %-12.12s", SpName[i].c_str()); plogf(" ");
plogf("%14.6E%14.6E%14.6E%14.6E\n", soln[i],
wt[i], m_feSpecies_old[i], m_feSpecies_curr[i]);
m_molNumSpecies_new[i], m_feSpecies_old[i], m_feSpecies_curr[i]);
}
for (i = m_numComponents; i < m_numSpeciesRdc; ++i) {
l1 = i - m_numComponents;
plogf(" --- %-12.12s", SpName[i].c_str());
plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n",
spStatus[l1], soln[i],
wt[i], m_feSpecies_old[i], m_feSpecies_curr[i],
m_molNumSpecies_new[i], m_feSpecies_old[i], m_feSpecies_curr[i],
dgl[l1], dg[l1]);
}
for (kspec = m_numSpeciesRdc; kspec < m_numSpeciesTot; ++kspec) {
@ -1196,7 +1196,7 @@ namespace VCSnonideal {
plogf(" --- %-12.12s", SpName[kspec].c_str());
plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n",
spStatus[l1], soln[kspec],
wt[kspec], m_feSpecies_old[kspec], m_feSpecies_curr[kspec],
m_molNumSpecies_new[kspec], m_feSpecies_old[kspec], m_feSpecies_curr[kspec],
dgl[l1], dg[l1]);
}
plogf(" ---"); print_space(56);
@ -1216,7 +1216,7 @@ namespace VCSnonideal {
vcs_Total_Gibbs(VCS_DATA_PTR(soln), VCS_DATA_PTR(m_feSpecies_old),
VCS_DATA_PTR(TPhMoles)));
plogf(" --- Total New Dimensionless Gibbs Free Energy = %20.13E",
vcs_Total_Gibbs(VCS_DATA_PTR(wt), VCS_DATA_PTR(m_feSpecies_curr),
vcs_Total_Gibbs(VCS_DATA_PTR(m_molNumSpecies_new), VCS_DATA_PTR(m_feSpecies_curr),
VCS_DATA_PTR(TPhMoles1)));
plogendl();
if (m_VCount->Its > 550) {
@ -1242,7 +1242,7 @@ namespace VCSnonideal {
* loop.
*/
vcs_dcopy(VCS_DATA_PTR(TPhMoles), VCS_DATA_PTR(TPhMoles1), NPhase);
vcs_dcopy(VCS_DATA_PTR(soln), VCS_DATA_PTR(wt), m_numSpeciesRdc);
vcs_dcopy(VCS_DATA_PTR(soln), VCS_DATA_PTR(m_molNumSpecies_new), m_numSpeciesRdc);
vcs_dcopy(VCS_DATA_PTR(dgl), VCS_DATA_PTR(dg), m_numRxnRdc);
vcs_dcopy(VCS_DATA_PTR(m_feSpecies_old), VCS_DATA_PTR(m_feSpecies_curr), m_numSpeciesRdc);
@ -1914,14 +1914,14 @@ namespace VCSnonideal {
* Evaluate the final mole fractions
* storring them in wt[]
*/
vcs_vdzero(wt, m_numSpeciesTot);
vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot);
for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
if (SSPhase[kspec]) {
wt[kspec] = 1.0;
m_molNumSpecies_new[kspec] = 1.0;
} else {
iph = PhaseID[kspec];
if (TPhMoles[iph] != 0.0) {
wt[kspec] = soln[kspec] / TPhMoles[iph];
m_molNumSpecies_new[kspec] = soln[kspec] / TPhMoles[iph];
} else {
/*
* For MultiSpecies phases that are zeroed out,
@ -1931,7 +1931,7 @@ namespace VCSnonideal {
*/
i = indPhSp[kspec];
Vphase = VPhaseList[iph];
wt[kspec] = Vphase->molefraction(i);
m_molNumSpecies_new[kspec] = Vphase->molefraction(i);
}
}
}
@ -2011,7 +2011,7 @@ namespace VCSnonideal {
{
double dx;
double w_kspec = soln[kspec];
double *wt_kspec = VCS_DATA_PTR(wt) + kspec;
double *wt_kspec = VCS_DATA_PTR(m_molNumSpecies_new) + kspec;
double wTrial;
double *ds_kspec = VCS_DATA_PTR(ds) + kspec;
double dg_irxn = dg[irxn];
@ -2058,7 +2058,7 @@ namespace VCSnonideal {
wTrial = w0 * ac0 / ac * dd;
*wt_kspec = wTrial;
Vphase->setMolesFromVCS(VCS_DATA_PTR(wt));
Vphase->setMolesFromVCS(VCS_DATA_PTR(m_molNumSpecies_new));
Vphase->sendToVCSActCoeff(VCS_DATA_PTR(ActCoeff));
double ac1 = ActCoeff[kspec];
double acprime = 0.0;
@ -2262,7 +2262,7 @@ namespace VCSnonideal {
dgl[irxn] = 0.0;
m_feSpecies_curr[kspec] = 0.0;
m_feSpecies_old[kspec] = 0.0;
wt[kspec] = 0.0;
m_molNumSpecies_new[kspec] = 0.0;
/*
* Rearrange the data if the current species isn't the last active
* species.
@ -2438,7 +2438,7 @@ namespace VCSnonideal {
* Set the mole numbers of that species to zero.
*/
soln[kspec] = 0.0;
wt[kspec] = 0.0;
m_molNumSpecies_new[kspec] = 0.0;
ds[kspec] = 0.0;
/*
* Change the status flag of the species to that of an
@ -2473,7 +2473,7 @@ namespace VCSnonideal {
if (PhaseID[kspec] == iph) {
irxn = kspec - m_numComponents;
soln[kspec] = 0.0;
wt[kspec] = 0.0;
m_molNumSpecies_new[kspec] = 0.0;
ds[kspec] = 0.0;
spStatus[irxn] = VCS_SPECIES_ZEROEDPHASE;
@ -2746,9 +2746,9 @@ namespace VCSnonideal {
}
#endif
dptr = VCS_DATA_PTR(wt);
dptr = VCS_DATA_PTR(m_molNumSpecies_new);
for (kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
wt[kspec] = soln[kspec] + al * ds[kspec];
m_molNumSpecies_new[kspec] = soln[kspec] + al * ds[kspec];
}
for (iph = 0; iph < NPhase; iph++) {
TPhMoles1[iph] = TPhMoles[iph] + al * DelTPhMoles[iph];
@ -4582,7 +4582,7 @@ namespace VCSnonideal {
Vphase->setMolesFromVCSCheck(VCS_DATA_PTR(soln),
VCS_DATA_PTR(TPhMoles), i);
} else if (place == 1) {
Vphase->setMolesFromVCSCheck(VCS_DATA_PTR(wt),
Vphase->setMolesFromVCSCheck(VCS_DATA_PTR(m_molNumSpecies_new),
VCS_DATA_PTR(TPhMoles1), i);
} else {
plogf("we shouldn't be here\n");
@ -4671,7 +4671,7 @@ namespace VCSnonideal {
vcsUtil_stsw(SpName, k1, k2);
SWAP(soln[k1], soln[k2], t1);
SWAP(SpeciesUnknownType[k1], SpeciesUnknownType[k2], j);
SWAP(wt[k1], wt[k2], t1);
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);
SWAP(m_feSpecies_curr[k1], m_feSpecies_curr[k2], t1);