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Fixed a problem with requesting basopt too much when there are

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interfacial voltages.
This commit is contained in:
Harry Moffat 2008-05-29 19:04:57 +00:00
parent f90580815f
commit 8126059aab
1 changed files with 98 additions and 88 deletions
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186
Cantera/src/equil/vcs_solve_TP.cpp
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@ -1396,121 +1396,131 @@ namespace VCSnonideal {
if (dofast) {
for (i = 0; i < m_numRxnRdc; ++i) {
l = m_indexRxnToSpecies[i];
for (j = m_numComponents - 1; j >= 0; j--) {
bool doSwap = false;
if (m_SSPhase[j]) {
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) > (m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
if (!m_SSPhase[i]) {
if (doSwap) {
doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01);
}
}
} else {
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);
if (m_speciesUnknownType[l] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
for (j = m_numComponents - 1; j >= 0; j--) {
bool doSwap = false;
if (m_SSPhase[j]) {
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
if (!m_SSPhase[i]) {
if (doSwap) {
doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01);
}
}
} else {
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) > (m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
}
}
if (doSwap) {
if (m_stoichCoeffRxnMatrix[i][j] != 0.0) {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
plogf(" is better than comp %s", m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
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);
}
} else {
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
}
#endif
goto L_COMPONENT_CALC;
}
} else {
break;
}
#ifdef DEBUG_NOT
if (m_rxnStatus[i] == VCS_SPECIES_ZEROEDMS) {
if (m_molNumSpecies_old[j] == 0.0) {
if (doSwap) {
if (m_stoichCoeffRxnMatrix[i][j] != 0.0) {
if (dg[i] < 0.0) {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num", m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
}
if (m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
plogf(" is better than comp %s", m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
}
#endif
goto L_COMPONENT_CALC;
goto L_COMPONENT_CALC;
}
} else {
break;
}
#ifdef DEBUG_NOT
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) {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num", m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
}
#endif
goto L_COMPONENT_CALC;
}
}
}
}
}
#endif
}
}
}
} else {
for (i = 0; i < m_numRxnRdc; ++i) {
l = m_indexRxnToSpecies[i];
for (j = 0; j < m_numComponents; ++j) {
bool doSwap = false;
if (m_SSPhase[j]) {
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) > (m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
if (!m_SSPhase[l]) {
if (doSwap) {
doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01);
}
}
} else {
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);
if (m_speciesUnknownType[l] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
for (j = 0; j < m_numComponents; ++j) {
bool doSwap = false;
if (m_SSPhase[j]) {
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
if (!m_SSPhase[l]) {
if (doSwap) {
doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01);
}
}
} else {
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) > (m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
}
}
if (doSwap) {
if (m_stoichCoeffRxnMatrix[i][j] != 0.0) {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because ");
plogf("%s", m_speciesName[l].c_str());
plogf(" is better than comp ");
plogf("%s", m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
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);
}
} else {
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
}
#endif
goto L_COMPONENT_CALC;
}
}
#ifdef DEBUG_NOT
if (m_rxnStatus[i] == VCS_SPECIES_ZEROEDMS) {
if (m_molNumSpecies_old[j] == 0.0) {
if (doSwap) {
if (m_stoichCoeffRxnMatrix[i][j] != 0.0) {
if (dg[i] < 0.0) {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num", m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
}
if (m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because ");
plogf("%s", m_speciesName[l].c_str());
plogf(" is better than comp ");
plogf("%s", m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
}
#endif
goto L_COMPONENT_CALC;
}
}
#ifdef DEBUG_NOT
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) {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num", m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
}
#endif
goto L_COMPONENT_CALC;
goto L_COMPONENT_CALC;
}
}
}
}
}
#endif
}
}
}
}