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Changed the algorithm within minor_alt_calc() to be more aggressive

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This commit is contained in:
Harry Moffat 2008-06-05 15:47:13 +00:00
parent e3620348ee
commit 4ec3b6bf62
2 changed files with 113 additions and 76 deletions
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48
Cantera/src/equil/vcs_solve.h
View file

@ -1017,8 +1017,37 @@ public:
int VCS_SOLVE::vcs_prob_specify(const VCS_PROB *pub);
private:
int zero_species(int kspec);
int delete_species(int kspec);
//! Zero out the concentration of a species.
/*!
* Zero out the concentration of a species. Make sure to conserve
* elements and keep track of the total moles in all phases.
* w[]
* m_tPhaseMoles_old[]
*
* @param kspec Species index
*
* @return:
* 1: succeeded
* 0: failed.
*/
int zero_species(const int kspec);
//! Change a single species from active to inactive status
/*!
* Rearrange data when species is added or removed. The Lth species is
* moved to the back of the species vector. The back of the species
* vector is indicated by the value of MR, the current number of
* active species in the mechanism.
*
* @param kspec Species Index
* @return
* Returns 0 unless.
* The return is 1 when the current number of
* noncomponent species is equal to zero. A recheck of deleted species
* is carried out in the main code.
*/
int delete_species(const int kspec);
//! This routine handles the bookkeepking involved with the
//! deletion of multiphase phases from the problem.
@ -1035,7 +1064,20 @@ private:
* @param iph Phase to be deleted
*/
void vcs_delete_multiphase(const int iph);
int delta_species(int kspec, double *delta_ptr);
//! Change the concentration of a species by delta moles.
/*!
* Make sure to conserve elements and keep track of the total kmoles in all phases.
*
* @param kspec The species index
* @delta_ptr pointer to the delta for the species. This may change during
* the calculation
*
* @return
* 1: succeeded without change of dx
* 0: Had to adjust dx, perhaps to zero, in order to do the delta.
*/
int delta_species(const int kspec, double * const delta_ptr);
//! Provide an estimate for the deleted species in phases that
//! are not zeroed out

141
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -2041,8 +2041,8 @@ namespace VCSnonideal {
if (w_kspec <= 0.0) {
w_kspec = VCS_DELETE_MINORSPECIES_CUTOFF;
}
if (dg_irxn < -23.) {
dg_irxn = -23.;
if (dg_irxn < -200.) {
dg_irxn = -200.;
}
#ifdef DEBUG_MODE
sprintf(ANOTE,"minor species alternative calc");
@ -2082,9 +2082,6 @@ namespace VCSnonideal {
double w2 = wTrial - fTrial / jac;
if (w2 > 100. * w0) {
double molNumMax = 0.0001 * m_tPhaseMoles_old[iph];
if (molNumMax > 1.0E10 * w0) {
molNumMax = 1.0E10 * w0;
}
if (molNumMax < 100. * w0) {
molNumMax = 100. * w0;
}
@ -2134,21 +2131,20 @@ namespace VCSnonideal {
}
/*****************************************************************************/
int VCS_SOLVE::delta_species(int kspec, double *delta_ptr)
/************************************************************************
*
* delta_species():
*
* Change the concentration of a species by delta moles.
* Make sure to conserve
* elements and keep track of the total kmoles in all phases.
*
* return:
* 1: succeeded
* 0: failed.
************************************************************************/
{
//! Change the concentration of a species by delta moles.
/*!
* Make sure to conserve elements and keep track of the total kmoles in all phases.
*
*
* @param kspec The species index
* @delta_ptr pointer to the delta for the species. This may change during
* the calculation
*
* @return
* 1: succeeded without change of dx
* 0: Had to adjust dx, perhaps to zero, in order to do the delta.
*/
int VCS_SOLVE::delta_species(const int kspec, double * const delta_ptr) {
int irxn = kspec - m_numComponents;
int retn = 1;
int j;
@ -2199,27 +2195,22 @@ namespace VCSnonideal {
}
return retn;
}
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
int VCS_SOLVE::zero_species(int kspec)
/************************************************************************
*
* zero_species:
*
* Zero out the concentration of a species. Make sure to conserve
* elements and keep track of the total moles in all phases.
* w[]
* m_tPhaseMoles_old[]
*
* return:
* 1: succeeded
* 0: failed.
************************************************************************/
{
// Zero out the concentration of a species.
/*
* Zero out the concentration of a species. Make sure to conserve
* elements and keep track of the total moles in all phases.
* w[]
* m_tPhaseMoles_old[]
*
* @param kspec Species index
*
* @return:
* 1: succeeded
* 0: failed.
*/
int VCS_SOLVE::zero_species(const int kspec) {
int retn = 1;
/*
* Calculate a delta that will eliminate the species.
@ -2228,49 +2219,53 @@ namespace VCSnonideal {
double dx = -(m_molNumSpecies_old[kspec]);
if (dx != 0.0) {
retn = delta_species(kspec, &dx);
#ifdef DEBUG_MODE
if (!retn) {
plogf("zero_species: Couldn't zero the species %d, "
"did delta of %g. orig conc of %g\n",
kspec, dx, m_molNumSpecies_old[kspec] + dx);
if (m_debug_print_lvl >= 1) {
plogf("zero_species: Couldn't zero the species %d, "
"did delta of %g. orig conc of %g",
kspec, dx, m_molNumSpecies_old[kspec] + dx);
plogendl();
}
}
#endif
}
}
return retn;
}
/*****************************************************************************/
/**************************************************************************/
int VCS_SOLVE::delete_species(int kspec)
/************************************************************************
*
* delete_species:
*
* Rearrange data when species is added or removed. The Lth species is
* moved to the back of the species vector. The back of the species
* vector is indicated by the value of MR, the current number of
* active species in the mechanism.
*
* Input
* kspec = species number
* Return value
* The return is true when the current number of
* noncomponent species is equal to zero. A recheck of deleted species
* is carried out in the main code.
*************************************************************************/
{
int klast = m_numSpeciesRdc - 1;
int iph = m_phaseID[kspec];
vcs_VolPhase *Vphase = m_VolPhaseList[iph];
int irxn = kspec - m_numComponents; /* This is the noncomponent rxn index */
// Change a single species from active to inactive status
/*
* Rearrange data when species is added or removed. The kspec species is
* moved to the back of the active species vector. The back of the species
* vector is indicated by the value of m_numSpeciesRdc, the current
* number of active species in the mechanism.
*
* @param kspec Species Index
* @return
* Returns 0 unless.
* The return is 1 when the current number of
* noncomponent species is equal to zero. A recheck of deleted species
* is carried out in the main code.
*/
int VCS_SOLVE::delete_species(const int kspec) {
const int klast = m_numSpeciesRdc - 1;
const int iph = m_phaseID[kspec];
vcs_VolPhase * const Vphase = m_VolPhaseList[iph];
const int irxn = kspec - m_numComponents;
/*
* Zero the concentration of the species.
* -> This zeroes w[kspec] and modifies m_tPhaseMoles_old[]
*/
int retn = zero_species(kspec);
const int retn = zero_species(kspec);
#ifdef DEBUG_MODE
if (! retn) {
plogf("Failed to delete a species!\n");
plogf("Failed to delete a species!");
plogendl();
exit(-1);
}
#endif
/*
* Decrement the minor species counter if the current species is
* a minor species
@ -2281,7 +2276,7 @@ namespace VCSnonideal {
m_deltaGRxn_old[irxn] = 0.0;
m_feSpecies_new[kspec] = 0.0;
m_feSpecies_old[kspec] = 0.0;
m_molNumSpecies_new[kspec] = 0.0;
m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec];
/*
* Rearrange the data if the current species isn't the last active
* species.
@ -2308,10 +2303,10 @@ namespace VCSnonideal {
if (! m_SSPhase[klast]) {
if (Vphase->Existence != 2) {
Vphase->Existence = 0;
for (kspec = 0; kspec < m_numSpeciesRdc; kspec++) {
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
if (m_phaseID[kspec] == iph) {
if (m_molNumSpecies_old[kspec] > 0.0) {
for (int k = 0; k < m_numSpeciesRdc; k++) {
if (m_speciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
if (m_phaseID[k] == iph) {
if (m_molNumSpecies_old[k] > 0.0) {
Vphase->Existence = 1;
break;
}