int VCS_SOLVE::vcs_setMolesLinProg()
{
size_t ik, irxn;
double test = -1.0E-10;
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf(" --- call setInitialMoles\n");
}
double dg_rt;
int idir;
double nu;
double delta_xi, dxi_min = 1.0e10;
bool redo = true;
int retn;
int iter = 0;
bool abundancesOK = true;
bool usedZeroedSpecies;
vector_fp sm(m_numElemConstraints*m_numElemConstraints, 0.0);
vector_fp ss(m_numElemConstraints, 0.0);
vector_fp sa(m_numElemConstraints, 0.0);
vector_fp wx(m_numElemConstraints, 0.0);
vector_fp aw(m_numSpeciesTot, 0.0);
for (ik = 0; ik < m_numSpeciesTot; ik++) {
if (m_speciesUnknownType[ik] != VCS_SPECIES_INTERFACIALVOLTAGE) {
m_molNumSpecies_old[ik] = max(0.0, m_molNumSpecies_old[ik]);
}
}
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies);
}
while (redo) {
if (!vcs_elabcheck(0)) {
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf(" --- seMolesLinProg Mole numbers failing element abundances\n");
plogf(" --- seMolesLinProg Call vcs_elcorr to attempt fix\n");
}
retn = vcs_elcorr(&sm[0], &wx[0]);
if (retn >= 2) {
abundancesOK = false;
} else {
abundancesOK = true;
}
} else {
abundancesOK = true;
}
/*
* Now find the optimized basis that spans the stoichiometric
* coefficient matrix, based on the current composition, m_molNumSpecies_old[]
* We also calculate sc[][], the reaction matrix.
*/
retn = vcs_basopt(false, &aw[0], &sa[0], &sm[0], &ss[0],
test, &usedZeroedSpecies);
if (retn != VCS_SUCCESS) {
return retn;
}
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf("iteration %d\n", iter);
}
redo = false;
iter++;
if (iter > 15) {
break;
}
// loop over all reactions
for (irxn = 0; irxn < m_numRxnTot; irxn++) {
// dg_rt is the Delta_G / RT value for the reaction
ik = m_numComponents + irxn;
dg_rt = m_SSfeSpecies[ik];
dxi_min = 1.0e10;
const double* sc_irxn = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
for (size_t jcomp = 0; jcomp < m_numElemConstraints; jcomp++) {
dg_rt += m_SSfeSpecies[jcomp] * sc_irxn[jcomp];
}
// fwd or rev direction.
// idir > 0 implies increasing the current species
// idir < 0 implies decreasing the current species
idir = (dg_rt < 0.0 ? 1 : -1);
if (idir < 0) {
dxi_min = m_molNumSpecies_old[ik];
}
for (size_t jcomp = 0; jcomp < m_numComponents; jcomp++) {
nu = sc_irxn[jcomp];
// set max change in progress variable by
// non-negativity requirement
if (nu*idir < 0) {
delta_xi = fabs(m_molNumSpecies_old[jcomp]/nu);
// if a component has nearly zero moles, redo
// with a new set of components
if (!redo && delta_xi < 1.0e-10 && (m_molNumSpecies_old[ik] >= 1.0E-10)) {
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf(" --- Component too small: %s\n", m_speciesName[jcomp]);
}
redo = true;
}
dxi_min = std::min(dxi_min, delta_xi);
}
}
// step the composition by dxi_min, check against zero, since
// we are zeroing components and species on every step.
// Redo the iteration, if a component went from positive to zero on this step.
double dsLocal = idir*dxi_min;
m_molNumSpecies_old[ik] += dsLocal;
m_molNumSpecies_old[ik] = max(0.0, m_molNumSpecies_old[ik]);
for (size_t jcomp = 0; jcomp < m_numComponents; jcomp++) {
bool full = false;
if (m_molNumSpecies_old[jcomp] > 1.0E-15) {
full = true;
}
m_molNumSpecies_old[jcomp] += sc_irxn[jcomp] * dsLocal;
m_molNumSpecies_old[jcomp] = max(0.0, m_molNumSpecies_old[jcomp]);
if (full && m_molNumSpecies_old[jcomp] < 1.0E-60) {
redo = true;
}
}
}
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies);
}
}
if (DEBUG_MODE_ENABLED && m_debug_print_lvl == 1) {
printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies);
plogf(" --- setInitialMoles end\n");
}
retn = 0;
if (!abundancesOK) {
retn = -1;
} else if (iter > 15) {
retn = 1;
}
return retn;
}
/*!
* This is done by running
* each reaction as far forward or backward as possible, subject
* to the constraint that all mole numbers remain
* non-negative. Reactions for which \f$ \Delta \mu^0 \f$ are
* positive are run in reverse, and ones for which it is negative
* are run in the forward direction. The end result is equivalent
* to solving the linear programming problem of minimizing the
* linear Gibbs function subject to the element and
* non-negativity constraints.
*/
int VCS_SOLVE::vcs_setMolesLinProg() {
int ik, irxn;
double test = -1.0E-10;
#ifdef DEBUG_MODE
std::string pprefix(" --- seMolesLinProg ");
if (m_debug_print_lvl >= 2) {
plogf(" --- call setInitialMoles\n");
}
#endif
// m_mu are standard state chemical potentials
// Boolean on the end specifies standard chem potentials
// m_mix->getValidChemPotentials(not_mu, DATA_PTR(m_mu), true);
// -> This is already done coming into the routine.
double dg_rt;
int idir;
double nu;
double delta_xi, dxi_min = 1.0e10;
bool redo = true;
int jcomp;
int retn;
int iter = 0;
bool abundancesOK = true;
int usedZeroedSpecies;
std::vector<double> sm(m_numElemConstraints*m_numElemConstraints, 0.0);
std::vector<double> ss(m_numElemConstraints, 0.0);
std::vector<double> sa(m_numElemConstraints, 0.0);
std::vector<double> wx(m_numElemConstraints, 0.0);
std::vector<double> aw(m_numSpeciesTot, 0.0);
for (ik = 0; ik < m_numSpeciesTot; ik++) {
if (m_speciesUnknownType[ik] != VCS_SPECIES_INTERFACIALVOLTAGE) {
m_molNumSpecies_old[ik] = MAX(0.0, m_molNumSpecies_old[ik]);
}
}
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies);
}
#endif
while (redo) {
if (!vcs_elabcheck(0)) {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf("%s Mole numbers failing element abundances\n", pprefix.c_str());
plogf("%sCall vcs_elcorr to attempt fix\n", pprefix.c_str());
}
#endif
retn = vcs_elcorr(VCS_DATA_PTR(sm), VCS_DATA_PTR(wx));
if (retn >= 2) {
abundancesOK = false;
} else {
abundancesOK = true;
}
} else {
abundancesOK = true;
}
/*
* Now find the optimized basis that spans the stoichiometric
* coefficient matrix, based on the current composition, m_molNumSpecies_old[]
* We also calculate sc[][], the reaction matrix.
*/
retn = vcs_basopt(FALSE, VCS_DATA_PTR(aw), VCS_DATA_PTR(sa),
VCS_DATA_PTR(sm), VCS_DATA_PTR(ss),
test, &usedZeroedSpecies);
if (retn != VCS_SUCCESS) return retn;
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf("iteration %d\n", iter);
}
#endif
redo = false;
iter++;
if (iter > 15) break;
// loop over all reactions
for (irxn = 0; irxn < m_numRxnTot; irxn++) {
// dg_rt is the Delta_G / RT value for the reaction
ik = m_numComponents + irxn;
dg_rt = m_SSfeSpecies[ik];
dxi_min = 1.0e10;
const double *sc_irxn = m_stoichCoeffRxnMatrix[irxn];
for (jcomp = 0; jcomp < m_numElemConstraints; jcomp++) {
dg_rt += m_SSfeSpecies[jcomp] * sc_irxn[jcomp];
}
// fwd or rev direction.
// idir > 0 implies increasing the current species
// idir < 0 implies decreasing the current species
idir = (dg_rt < 0.0 ? 1 : -1);
if (idir < 0) {
dxi_min = m_molNumSpecies_old[ik];
}
for (jcomp = 0; jcomp < m_numComponents; jcomp++) {
nu = sc_irxn[jcomp];
// set max change in progress variable by
// non-negativity requirement
if (nu*idir < 0) {
delta_xi = fabs(m_molNumSpecies_old[jcomp]/nu);
// if a component has nearly zero moles, redo
// with a new set of components
if (!redo) {
if (delta_xi < 1.0e-10 && (m_molNumSpecies_old[ik] >= 1.0E-10)) {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- Component too small: %s\n", m_speciesName[jcomp].c_str());
}
#endif
redo = true;
}
}
if (delta_xi < dxi_min) dxi_min = delta_xi;
}
}
// step the composition by dxi_min, check against zero, since
// we are zeroing components and species on every step.
// Redo the iteration, if a component went from positive to zero on this step.
double dsLocal = idir*dxi_min;
m_molNumSpecies_old[ik] += dsLocal;
m_molNumSpecies_old[ik] = MAX(0.0, m_molNumSpecies_old[ik]);
for (jcomp = 0; jcomp < m_numComponents; jcomp++) {
bool full = false;
if (m_molNumSpecies_old[jcomp] > 1.0E-15) {
full = true;
}
m_molNumSpecies_old[jcomp] += sc_irxn[jcomp] * dsLocal;
m_molNumSpecies_old[jcomp] = MAX(0.0, m_molNumSpecies_old[jcomp]);
if (full) {
if (m_molNumSpecies_old[jcomp] < 1.0E-60) {
redo = true;
}
}
}
}
// set the moles of the phase objects to match
// updateMixMoles();
// Update the phase objects with the contents of the m_molNumSpecies_old vector
// vcs_updateVP(0);
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies);
}
#endif
}
#ifdef DEBUG_MODE
if (m_debug_print_lvl == 1) {
printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies);
plogf(" --- setInitialMoles end\n");
}
#endif
retn = 0;
if (!abundancesOK) {
retn = -1;
} else if (iter > 15) {
retn = 1;
}
return retn;
}
int VCS_SOLVE::vcs_inest_TP()
{
int retn = 0;
Cantera::clockWC tickTock;
if (m_doEstimateEquil > 0) {
/*
* Calculate the elemental abundances
*/
vcs_elab();
if (vcs_elabcheck(0)) {
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf("%s Initial guess passed element abundances on input\n", pprefix);
plogf("%s m_doEstimateEquil = 1 so will use the input mole "
"numbers as estimates", pprefix);
plogendl();
}
return retn;
} else if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf("%s Initial guess failed element abundances on input\n", pprefix);
plogf("%s m_doEstimateEquil = 1 so will discard input "
"mole numbers and find our own estimate", pprefix);
plogendl();
}
}
/*
* Malloc temporary space for usage in this routine and in
* subroutines
* sm[ne*ne]
* ss[ne]
* sa[ne]
* aw[m]
*/
std::vector<double> sm(m_numElemConstraints*m_numElemConstraints, 0.0);
std::vector<double> ss(m_numElemConstraints, 0.0);
std::vector<double> sa(m_numElemConstraints, 0.0);
std::vector<double> aw(m_numSpeciesTot+ m_numElemConstraints, 0.0);
/*
* Go get the estimate of the solution
*/
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf("%sGo find an initial estimate for the equilibrium problem",
pprefix);
plogendl();
}
double test = -1.0E20;
vcs_inest(VCS_DATA_PTR(aw), VCS_DATA_PTR(sa), VCS_DATA_PTR(sm),
VCS_DATA_PTR(ss), test);
/*
* Calculate the elemental abundances
*/
vcs_elab();
/*
* If we still fail to achieve the correct elemental abundances,
* try to fix the problem again by calling the main elemental abundances
* fixer routine, used in the main program. This
* attempts to tweak the mole numbers of the component species to
* satisfy the element abundance constraints.
*
* Note: We won't do this unless we have to since it involves inverting
* a matrix.
*/
bool rangeCheck = vcs_elabcheck(1);
if (!vcs_elabcheck(0)) {
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf("%sInitial guess failed element abundances\n", pprefix);
plogf("%sCall vcs_elcorr to attempt fix", pprefix);
plogendl();
}
vcs_elcorr(VCS_DATA_PTR(sm), VCS_DATA_PTR(aw));
rangeCheck = vcs_elabcheck(1);
if (!vcs_elabcheck(0)) {
plogf("%sInitial guess still fails element abundance equations\n",
pprefix);
plogf("%s - Inability to ever satisfy element abundance "
"constraints is probable", pprefix);
plogendl();
retn = -1;
} else {
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
if (rangeCheck) {
plogf("%sInitial guess now satisfies element abundances", pprefix);
plogendl();
} else {
plogf("%sElement Abundances RANGE ERROR\n", pprefix);
plogf("%s - Initial guess satisfies NC=%d element abundances, "
"BUT not NE=%d element abundances", pprefix,
m_numComponents, m_numElemConstraints);
plogendl();
}
}
}
} else {
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
if (rangeCheck) {
plogf("%sInitial guess satisfies element abundances", pprefix);
plogendl();
} else {
plogf("%sElement Abundances RANGE ERROR\n", pprefix);
plogf("%s - Initial guess satisfies NC=%d element abundances, "
"BUT not NE=%d element abundances", pprefix,
m_numComponents, m_numElemConstraints);
plogendl();
}
}
}
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf("%sTotal Dimensionless Gibbs Free Energy = %15.7E", pprefix,
vcs_Total_Gibbs(VCS_DATA_PTR(m_molNumSpecies_old), VCS_DATA_PTR(m_feSpecies_new),
VCS_DATA_PTR(m_tPhaseMoles_old)));
plogendl();
}
/*
* Record time
*/
m_VCount->T_Time_inest += tickTock.secondsWC();
(m_VCount->T_Calls_Inest)++;
return retn;
}