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Changed variable names.

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This commit is contained in:
Harry Moffat 2008-04-22 22:50:33 +00:00
parent 573ec09d45
commit 6b660b30c9
8 changed files with 56 additions and 55 deletions
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2
Cantera/src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -1591,7 +1591,7 @@ namespace VCSnonideal {
}
int nc = numComponents();
// scMatrix [nrxn][ncomp]
const DoubleStarStar &scMatrix = m_vsolvePtr->sc;
const DoubleStarStar &scMatrix = m_vsolvePtr->m_stoichCoeffRxnMatrix;
const std::vector<int> indSpecies = m_vsolvePtr->ind;
if ((int) rxn > nsp - nc) return;
int j = indSpecies[rxn + nc];

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

@ -255,7 +255,7 @@ namespace VCSnonideal {
* exp(-m_deltaGRxn_new[irxn]);
for (k = 0; k < m_numComponents; ++k) {
m_deltaMolNumSpecies[k] += sc[irxn][k] * m_deltaMolNumSpecies[kspec];
m_deltaMolNumSpecies[k] += m_stoichCoeffRxnMatrix[irxn][k] * m_deltaMolNumSpecies[kspec];
}
for (iph = 0; iph < NPhase; iph++) {

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

@ -203,7 +203,7 @@ int VCS_SOLVE::vcs_report(int iconv)
plogf("%-10.10s", SpName[irxn].c_str());
plogf("|%10.3g |", m_molNumSpecies_old[irxn]);
for (j = 0; j < m_numComponents; j++) {
plogf(" %6.2f", sc[i][j]);
plogf(" %6.2f", m_stoichCoeffRxnMatrix[i][j]);
}
plogf(" |%10.3g |", m_deltaGRxn_new[irxn]);
plogf("\n");

20
Cantera/src/equil/vcs_rxnadj.cpp
View file

@ -138,7 +138,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
if (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(sc[irxn][j]) / m_molNumSpecies_old[j];
if (! SSPhase[j]) s += SQUARE(m_stoichCoeffRxnMatrix[irxn][j]) / m_molNumSpecies_old[j];
}
for (j = 0; j < NPhase; j++) {
if (! (VPhaseList[j])->SingleSpecies) {
@ -164,8 +164,8 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
dss = m_molNumSpecies_old[kspec];
k = kspec;
for (j = 0; j < m_numComponents; ++j) {
if (sc[irxn][j] > 0.0) {
xx = m_molNumSpecies_old[j] / sc[irxn][j];
if (m_stoichCoeffRxnMatrix[irxn][j] > 0.0) {
xx = m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix[irxn][j];
if (xx < dss) {
dss = xx;
k = j;
@ -176,8 +176,8 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
} else {
dss = 1.0e10;
for (j = 0; j < m_numComponents; ++j) {
if (sc[irxn][j] < 0.0) {
xx = -m_molNumSpecies_old[j] / sc[irxn][j];
if (m_stoichCoeffRxnMatrix[irxn][j] < 0.0) {
xx = -m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix[irxn][j];
if (xx < dss) {
dss = xx;
k = j;
@ -197,8 +197,8 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
m_molNumSpecies_old[kspec] += dss;
TPhMoles[PhaseID[kspec]] += dss;
for (j = 0; j < m_numComponents; ++j) {
m_molNumSpecies_old[j] += dss * sc[irxn][j];
TPhMoles[PhaseID[j]] += dss * sc[irxn][j];
m_molNumSpecies_old[j] += dss * m_stoichCoeffRxnMatrix[irxn][j];
TPhMoles[PhaseID[j]] += dss * m_stoichCoeffRxnMatrix[irxn][j];
}
m_molNumSpecies_old[k] = 0.0;
TPhMoles[PhaseID[k]] = 0.0;
@ -298,7 +298,7 @@ double VCS_SOLVE::vcs_Hessian_actCoeff_diag(int irxn)
double *sc_irxn;
kspec = ir[irxn];
kph = PhaseID[kspec];
sc_irxn = sc[irxn];
sc_irxn = m_stoichCoeffRxnMatrix[irxn];
/*
* First the diagonal term of the Jacobian
*/
@ -382,7 +382,7 @@ double VCS_SOLVE::deltaG_Recalc_Rxn(int irxn, const double *const molNum,
}
}
double deltaG = mu_i[kspec];
double *sc_irxn = sc[irxn];
double *sc_irxn = m_stoichCoeffRxnMatrix[irxn];
for (int k = 0; k < m_numComponents; k++) {
deltaG += sc_irxn[k] * mu_i[k];
}
@ -410,7 +410,7 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig)
int kspec = ir[irxn];
const int MAXITS = 10;
double dx = dx_orig;
double *sc_irxn = sc[irxn];
double *sc_irxn = m_stoichCoeffRxnMatrix[irxn];
double *molNumBase = VCS_DATA_PTR(m_molNumSpecies_old);
double *acBase = VCS_DATA_PTR(ActCoeff0);
double *ac = VCS_DATA_PTR(ActCoeff);

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

@ -146,7 +146,7 @@ int VCS_SOLVE::vcs_setMolesLinProg() {
ik = m_numComponents + irxn;
dg_rt = m_SSfeSpecies[ik];
dxi_min = 1.0e10;
const double *sc_irxn = sc[irxn];
const double *sc_irxn = m_stoichCoeffRxnMatrix[irxn];
for (jcomp = 0; jcomp < m_numElemConstraints; jcomp++) {
dg_rt += m_SSfeSpecies[jcomp] * sc_irxn[jcomp];
}

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

@ -104,7 +104,7 @@ namespace VCSnonideal {
* We will initialize sc[] to note the fact that it needs to be
* filled with meaningful information.
*/
sc.resize(nspecies0, nelements, 0.0);
m_stoichCoeffRxnMatrix.resize(nspecies0, nelements, 0.0);
scSize.resize(nspecies0, 0.0);
m_spSize.resize(nspecies0, 1.0);

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

@ -397,7 +397,8 @@ public:
*
* length = [nspecies0][nelements0]
*/
DoubleStarStar sc;
//DoubleStarStar sc;
DoubleStarStar m_stoichCoeffRxnMatrix;
//! Absolute size of the stoichiometric coefficients
/*!

78
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -533,7 +533,7 @@ namespace VCSnonideal {
for (irxn = 0; irxn < m_numRxnRdc; irxn++) {
kspec = ir[irxn];
sc_irxn = sc[irxn];
sc_irxn = m_stoichCoeffRxnMatrix[irxn];
iph = PhaseID[kspec];
Vphase = VPhaseList[iph];
#ifdef DEBUG_MODE
@ -1288,7 +1288,7 @@ namespace VCSnonideal {
}
} else {
for (k = 0; k < m_numComponents; k++) {
if (sc[irxn][k] != 0.0) {
if (m_stoichCoeffRxnMatrix[irxn][k] != 0.0) {
if (m_molNumSpecies_old[kspec]/m_molNumSpecies_old[k] > VCS_DELETE_PHASE_CUTOFF) {
soldel = 0;
break;
@ -1413,13 +1413,13 @@ namespace VCSnonideal {
}
}
if (doSwap) {
if (sc[i][j] != 0.0) {
if (m_stoichCoeffRxnMatrix[i][j] != 0.0) {
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", SpName[l].c_str());
plogf(" is better than comp %s", SpName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
sc[i][j]);
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
}
#endif
@ -1431,14 +1431,14 @@ namespace VCSnonideal {
#ifdef DEBUG_NOT
if (spStatus[i] == VCS_SPECIES_ZEROEDMS) {
if (m_molNumSpecies_old[j] == 0.0) {
if (sc[i][j] != 0.0) {
if (m_stoichCoeffRxnMatrix[i][j] != 0.0) {
if (dg[i] < 0.0) {
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", SpName[l].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num", SpName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
sc[i][j]);
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
}
#endif
@ -1473,7 +1473,7 @@ namespace VCSnonideal {
}
}
if (doSwap) {
if (sc[i][j] != 0.0) {
if (m_stoichCoeffRxnMatrix[i][j] != 0.0) {
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because ");
@ -1481,7 +1481,7 @@ namespace VCSnonideal {
plogf(" is better than comp ");
plogf("%s", SpName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
sc[i][j]);
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
}
#endif
@ -1491,14 +1491,14 @@ namespace VCSnonideal {
#ifdef DEBUG_NOT
if (spStatus[i] == VCS_SPECIES_ZEROEDMS) {
if (m_molNumSpecies_old[j] == 0.0) {
if (sc[i][j] != 0.0) {
if (m_stoichCoeffRxnMatrix[i][j] != 0.0) {
if (dg[i] < 0.0) {
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", SpName[l].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num", SpName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
sc[i][j]);
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
}
#endif
@ -2140,7 +2140,7 @@ namespace VCSnonideal {
* one would work,
*/
double dx = delta;
double *sc_irxn = sc[irxn];
double *sc_irxn = m_stoichCoeffRxnMatrix[irxn];
for (j = 0; j < m_numComponents; ++j) {
if (m_molNumSpecies_old[j] > 0.0) {
tmp = sc_irxn[j] * dx;
@ -2454,7 +2454,7 @@ namespace VCSnonideal {
* HKM -> note, this will cause a loss of moles!
*/
for (j = 0; j < m_numComponents; ++j) {
m_molNumSpecies_old[j] += sc[irxn][j] * dx;
m_molNumSpecies_old[j] += m_stoichCoeffRxnMatrix[irxn][j] * dx;
if (m_molNumSpecies_old[j] < 0.0) {
m_molNumSpecies_old[j] = 0.0;
}
@ -2939,7 +2939,7 @@ namespace VCSnonideal {
for (j = 0; j < m_numComponents; ++j) {
if (!SSPhase[j]) {
if (m_molNumSpecies_old[j] > 0.0) {
s += SQUARE(sc[irxn][j]) / m_molNumSpecies_old[j];
s += SQUARE(m_stoichCoeffRxnMatrix[irxn][j]) / m_molNumSpecies_old[j];
}
}
}
@ -2973,7 +2973,7 @@ namespace VCSnonideal {
*
*/
for (j = 0; j < m_numComponents; ++j) {
double stoicC = sc[irxn][j];
double stoicC = m_stoichCoeffRxnMatrix[irxn][j];
if (stoicC != 0.0) {
double negChangeComp = - stoicC * m_deltaMolNumSpecies[kspec];
if (negChangeComp > m_molNumSpecies_old[j]) {
@ -3022,8 +3022,8 @@ namespace VCSnonideal {
dss = m_molNumSpecies_old[kspec];
k = kspec;
for (j = 0; j < m_numComponents; ++j) {
if (sc[irxn][j] > 0.0) {
xx = m_molNumSpecies_old[j] / sc[irxn][j];
if (m_stoichCoeffRxnMatrix[irxn][j] > 0.0) {
xx = m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix[irxn][j];
if (xx < dss) {
dss = xx;
k = j;
@ -3034,8 +3034,8 @@ namespace VCSnonideal {
} else {
dss = 1.0e10;
for (j = 0; j < m_numComponents; ++j) {
if (sc[irxn][j] < 0.0) {
xx = -m_molNumSpecies_old[j] / sc[irxn][j];
if (m_stoichCoeffRxnMatrix[irxn][j] < 0.0) {
xx = -m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix[irxn][j];
if (xx < dss) {
dss = xx;
k = j;
@ -3055,8 +3055,8 @@ namespace VCSnonideal {
m_molNumSpecies_old[kspec] += dss;
TPhMoles[PhaseID[kspec]] += dss;
for (j = 0; j < m_numComponents; ++j) {
m_molNumSpecies_old[j] += dss * sc[irxn][j];
TPhMoles[PhaseID[j]] += dss * sc[irxn][j];
m_molNumSpecies_old[j] += dss * m_stoichCoeffRxnMatrix[irxn][j];
TPhMoles[PhaseID[j]] += dss * m_stoichCoeffRxnMatrix[irxn][j];
}
m_molNumSpecies_old[k] = 0.0;
iph = PhaseID[k];
@ -3107,7 +3107,7 @@ namespace VCSnonideal {
* This subroutine calculates reaction free energy changes for
* all noncomponent formation reactions. Formation reactions are
* reactions which create each noncomponent species from the component
* species. SC(J,I) are the stoichiometric coefficients for these
* species. M_STOICHCOEFFRXNMATRIX(J,I) are the stoichiometric coefficients for these
* reactions. A stoichiometric coefficient of one is assumed for
* species I in this reaction.
*
@ -3157,7 +3157,7 @@ namespace VCSnonideal {
if (spStatus[irxn] != VCS_SPECIES_MINOR) {
icase = 0;
m_deltaGRxn_new[irxn] = m_feSpecies_curr[ir[irxn]];
dtmp_ptr = sc[irxn];
dtmp_ptr = m_stoichCoeffRxnMatrix[irxn];
for (kspec = 0; kspec < m_numComponents; ++kspec) {
m_deltaGRxn_new[irxn] += dtmp_ptr[kspec] * m_feSpecies_curr[kspec];
if (m_molNumSpecies_old[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF && dtmp_ptr[kspec] < 0.0) {
@ -3176,7 +3176,7 @@ namespace VCSnonideal {
for (irxn = 0; irxn < irxnl; ++irxn) {
icase = 0;
m_deltaGRxn_new[irxn] = m_feSpecies_curr[ir[irxn]];
dtmp_ptr = sc[irxn];
dtmp_ptr = m_stoichCoeffRxnMatrix[irxn];
for (kspec = 0; kspec < m_numComponents; ++kspec) {
m_deltaGRxn_new[irxn] += dtmp_ptr[kspec] * m_feSpecies_curr[kspec];
if (m_molNumSpecies_old[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF && dtmp_ptr[kspec] < 0.0) {
@ -3195,7 +3195,7 @@ namespace VCSnonideal {
if (spStatus[irxn] <= VCS_SPECIES_MINOR) {
icase = 0;
m_deltaGRxn_new[irxn] = m_feSpecies_curr[ir[irxn]];
dtmp_ptr = sc[irxn];
dtmp_ptr = m_stoichCoeffRxnMatrix[irxn];
for (kspec = 0; kspec < m_numComponents; ++kspec) {
m_deltaGRxn_new[irxn] += dtmp_ptr[kspec] * m_feSpecies_curr[kspec];
if (m_molNumSpecies_old[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF && dtmp_ptr[kspec] < 0.0) {
@ -3316,7 +3316,7 @@ namespace VCSnonideal {
* Rearranges the solution data to put the component data at the
* front of the species list.
*
* Then, calculates SC(J,I) the formation reactions for all noncomponent
* Then, calculates M_STOICHCOEFFRXNMATRIX(J,I) the formation reactions for all noncomponent
*
* species in the mechanism.
* Also calculates DNG(I) and DNL(I), the net mole change for each
@ -3325,7 +3325,7 @@ namespace VCSnonideal {
*
* Input
* ---------
* IFIRST = If true, the SC, DNG, and DNL are not calculated.
* IFIRST = If true, the M_STOICHCOEFFRXNMATRIX, DNG, and DNL are not calculated.
* TEST = This is a small negative number dependent upon whether
* an estimate is supplied or not.
* W(I) = Mole fractions which will be used to construct an
@ -3677,14 +3677,14 @@ namespace VCSnonideal {
for (i = 0; i < m_numRxnTot; ++i) {
k = ir[i];
for (j = 0; j < ncTrial; ++j) {
sc[i][j] = FormulaMatrix[j][k];
m_stoichCoeffRxnMatrix[i][j] = FormulaMatrix[j][k];
}
}
/*
* Use Gauss-Jordon block elimination to calculate
* the reaction matrix, sc[][].
* the reaction matrix, m_stoichCoeffRxnMatrix[][].
*/
j = vcsUtil_mlequ(sm, m_numElemConstraints, ncTrial, sc[0], m_numRxnTot);
j = vcsUtil_mlequ(sm, m_numElemConstraints, ncTrial, m_stoichCoeffRxnMatrix[0], m_numRxnTot);
if (j == 1) {
plogf("vcs_solve_TP ERROR: mlequ returned an error condition\n");
return VCS_FAILED_CONVERGENCE;
@ -3740,7 +3740,7 @@ namespace VCSnonideal {
}
i = k - ncTrial;
for (j = 0; j < ncTrial; j++) {
sc[i][j] = aw[j];
m_stoichCoeffRxnMatrix[i][j] = aw[j];
}
}
}
@ -3752,7 +3752,7 @@ namespace VCSnonideal {
for (i = 0; i < m_numRxnTot; i++) {
double szTmp = 0.0;
for (j = 0; j < ncTrial; j++) {
szTmp += fabs(sc[i][j]);
szTmp += fabs(m_stoichCoeffRxnMatrix[i][j]);
}
scSize[i] = szTmp;
}
@ -3779,7 +3779,7 @@ namespace VCSnonideal {
plogf("%-10.10s", SpName[ir[i]].c_str());
plogf("|%10.3g|", m_molNumSpecies_old[ir[i]]);
for (j = 0; j < ncTrial; j++) {
plogf(" %6.2f", sc[i][j]);
plogf(" %6.2f", m_stoichCoeffRxnMatrix[i][j]);
}
//plogf(" | %6.2f", scSize[i]);
plogf("\n");
@ -3806,7 +3806,7 @@ namespace VCSnonideal {
* and the phase participation array, PhaseParticipation[irxn][iphase]
*/
for (irxn = 0; irxn < m_numRxnTot; ++irxn) {
scrxn_ptr = sc[irxn];
scrxn_ptr = m_stoichCoeffRxnMatrix[irxn];
dptr = DnPhase[irxn];
kspec = ir[irxn];
int iph = PhaseID[kspec];
@ -3917,7 +3917,7 @@ namespace VCSnonideal {
* existence.
*/
for (int j = 0; j < m_numComponents; ++j) {
double stoicC = sc[irxn][j];
double stoicC = m_stoichCoeffRxnMatrix[irxn][j];
if (stoicC != 0.0) {
double negChangeComp = - stoicC;
if (negChangeComp > 0.0) {
@ -3985,7 +3985,7 @@ namespace VCSnonideal {
double szAdj = scSize[irxn] * std::sqrt((double)m_numRxnTot);
for (k = 0; k < m_numComponents; ++k) {
if (!(SSPhase[k])) {
if (sc[irxn][k] != 0.0) {
if (m_stoichCoeffRxnMatrix[irxn][k] != 0.0) {
if (m_molNumSpecies_old[kspec] * szAdj >= m_molNumSpecies_old[k] * 0.01) {
return VCS_SPECIES_MAJOR;
}
@ -4718,7 +4718,7 @@ namespace VCSnonideal {
}
#endif
for (j = 0; j < m_numComponents; ++j) {
SWAP(sc[i1][j], sc[i2][j], t1);
SWAP(m_stoichCoeffRxnMatrix[i1][j], m_stoichCoeffRxnMatrix[i2][j], t1);
}
SWAP(scSize[i1], scSize[i2], t1);
for (iph = 0; iph < NPhase; iph++) {
@ -4785,7 +4785,7 @@ namespace VCSnonideal {
if (kspec >= m_numComponents) {
irxn = kspec - m_numComponents;
m_deltaGRxn_new[irxn] = m_feSpecies_curr[kspec];
dtmp_ptr = sc[irxn];
dtmp_ptr = m_stoichCoeffRxnMatrix[irxn];
for (kcomp = 0; kcomp < m_numComponents; ++kcomp) {
m_deltaGRxn_new[irxn] += dtmp_ptr[kcomp] * m_feSpecies_curr[kcomp];
}
@ -4804,7 +4804,7 @@ namespace VCSnonideal {
if (iph == iphase ) {
if (m_molNumSpecies_old[kspec] > 0.0) zeroedPhase = FALSE;
m_deltaGRxn_new[irxn] = m_feSpecies_curr[kspec];
dtmp_ptr = sc[irxn];
dtmp_ptr = m_stoichCoeffRxnMatrix[irxn];
for (kcomp = 0; kcomp < m_numComponents; ++kcomp) {
m_deltaGRxn_new[irxn] += dtmp_ptr[kcomp] * m_feSpecies_curr[kcomp];
}
@ -4933,7 +4933,7 @@ namespace VCSnonideal {
* back from this routine. This evaluation should
* be respected.
*/
double *sc_irxn = sc[irxn];
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) {