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Incremental update

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This commit is contained in:
Harry Moffat 2010-07-30 19:04:37 +00:00
parent 0085115f0b
commit 5cf9a9faf9
3 changed files with 51 additions and 28 deletions
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39
Cantera/src/equil/vcs_VolPhase.cpp
View file

@ -51,6 +51,8 @@ namespace VCSnonideal {
m_useCanteraCalls(false),
TP_ptr(0),
v_totalMoles(0.0),
creationMoleNumbers_(0),
creationGlobalRxnNumbers_(0),
m_phiVarIndex(-1),
m_totalVol(0.0),
m_vcsStateStatus(VCS_STATECALC_OLD),
@ -110,7 +112,9 @@ namespace VCSnonideal {
m_MFStartIndex(b.m_MFStartIndex),
m_useCanteraCalls(b.m_useCanteraCalls),
TP_ptr(b.TP_ptr),
v_totalMoles(b.v_totalMoles),
v_totalMoles(b.v_totalMoles),
creationMoleNumbers_(0),
creationGlobalRxnNumbers_(0),
m_phiVarIndex(-1),
m_totalVol(b.m_totalVol),
m_vcsStateStatus(VCS_STATECALC_OLD),
@ -214,7 +218,9 @@ namespace VCSnonideal {
v_totalMoles = b.v_totalMoles;
Xmol = b.Xmol;
fractionCreationDelta_ = b.fractionCreationDelta_;
creationMoleNumbers_ = b.creationMoleNumbers_;
creationGlobalRxnNumbers_ = b.creationGlobalRxnNumbers_;
m_phi = b.m_phi;
m_phiVarIndex = b.m_phiVarIndex;
@ -309,10 +315,12 @@ namespace VCSnonideal {
}
Xmol.resize(nspecies, 0.0);
fractionCreationDelta_.resize(nspecies, 0.0);
creationMoleNumbers_.resize(nspecies, 0.0);
creationGlobalRxnNumbers_.resize(nspecies, -1);
for (int i = 0; i < nspecies; i++) {
Xmol[i] = 1.0/nspecies;
fractionCreationDelta_[i] = 1.0/nspecies;
creationMoleNumbers_[i] = 1.0/nspecies;
creationGlobalRxnNumbers_[i] = IndSpecies[i] - m_numElemConstraints;
}
SS0ChemicalPotential.resize(nspecies, -1.0);
@ -675,7 +683,7 @@ namespace VCSnonideal {
*/
if (stateCalc == VCS_STATECALC_OLD) {
if (v_totalMoles > 0.0) {
fractionCreationDelta_ = Xmol;
creationMoleNumbers_ = Xmol;
}
}
@ -1107,7 +1115,7 @@ namespace VCSnonideal {
resize(VP_ID_, nsp, nelem, PhaseName.c_str());
}
TP_ptr->getMoleFractions(VCS_DATA_PTR(Xmol));
fractionCreationDelta_ = Xmol;
creationMoleNumbers_ = Xmol;
_updateMoleFractionDependencies();
/*
@ -1161,20 +1169,16 @@ namespace VCSnonideal {
void vcs_VolPhase::setCreationMoleNumbers(const double * const n_k,
const std::vector<int> &creationGlobalRxnNumbers) {
vcs_dcopy(VCS_DATA_PTR(fractionCreationDelta_), n_k, m_numSpecies);
// vcs_icopy(VCS_DATA_PTR(creationGlobalRxnNumbers_), VCS_DATA_PTR(creationGlobalRxnNumbers), m_numSpecies);
vcs_dcopy(VCS_DATA_PTR(creationMoleNumbers_), n_k, m_numSpecies);
vcs_icopy(VCS_DATA_PTR(creationGlobalRxnNumbers_), VCS_DATA_PTR(creationGlobalRxnNumbers), m_numSpecies);
}
// void vcs_VolPhase::setFractionCreationDeltas(const double * const F_k) {
// for (int k = 0; k < m_numSpecies; k++) {
// fractionCreationDelta_[k] = F_k[k];
// }
//}
/***************************************************************************/
const std::vector<double> & vcs_VolPhase::fractionCreationDeltas() const {
return fractionCreationDelta_;
const std::vector<double> & vcs_VolPhase::creationMoleNumbers(std::vector<int> &creationGlobalRxnNumbers) const {
creationGlobalRxnNumbers = creationGlobalRxnNumbers_;
return creationMoleNumbers_;
}
/***************************************************************************/
// Sets the total moles in the phase
@ -1387,6 +1391,9 @@ namespace VCSnonideal {
void vcs_VolPhase::setSpGlobalIndexVCS(const int spIndex,
const int spGlobalIndex) {
IndSpecies[spIndex] = spGlobalIndex;
if (spGlobalIndex >= m_numElemConstraints) {
creationGlobalRxnNumbers_[spIndex] = spGlobalIndex - m_numElemConstraints;
}
}
/**********************************************************************/

28
Cantera/src/equil/vcs_VolPhase.h
View file

@ -425,11 +425,11 @@ namespace VCSnonideal {
*/
void setCreationMoleNumbers(const double * const n_k, const std::vector<int> &creationGlobalRxnNumbers);
//! Sets the fractionCreationDelta's within the phase object
//! Return a const reference to the creationMoleNumbers storred in the object.
/*!
* @param F_k Pointer to a vector of F_k's
* @return Returns a const reference to the vector of creationMoleNumbers
*/
// void setFractionCreationDeltas( const double * const F_k);
const std::vector<double> & creationMoleNumbers(std::vector<int> &creationGlobalRxnNumbers) const;
//! Return a const reference to the fractionCreationDeltas storred in the
//! object.
@ -879,11 +879,31 @@ namespace VCSnonideal {
//! in the phase
std::vector<double> Xmol;
//! Vector of current creationMoleNumbers_
/*!
* These are the actual unknowns in the phase stability problem
*/
std::vector<double> creationMoleNumbers_;
//! Vector of creation global reaction numbers for the phase stability problem
/*!
* The phase stability problem requires a global reaction number for each
* species in the phase. Usually this is the krxn = kglob - M for species
* in the phase that are not components. For component species, the
* choice of the reaction is one which maximimes the chance that the phase
* pops into (or remains in) existence.
* The index here is the local phase species index.
* the value of the variable is the global vcs reaction number. Note,
* that the global reaction number will go out of order when the species positions
* are swapped. So, this number has to be recalculated.
*/
std::vector<int> creationGlobalRxnNumbers_;
//! Vector of current fractionalCreationDeltas
/*!
* These are the actual unknowns in the problem
*/
std::vector<double> fractionCreationDelta_;
// std::vector<double> fractionCreationDelta_;
//! If the potential is a solution variable in VCS, it acts as a species.

12
Cantera/src/equil/vcs_phaseStability.cpp
View file

@ -405,10 +405,8 @@ namespace VCSnonideal {
} else {
vector<doublereal> fracDelta(Vphase->nSpecies());
vector<doublereal> X_est(Vphase->nSpecies());
// fracDelta = Vphase->creationMoleNumbers(creationGlobalRxnNumbers);
fracDelta = Vphase->fractionCreationDeltas();
fracDelta = Vphase->creationMoleNumbers(creationGlobalRxnNumbers);
double sumFrac = 0.0;
for (k = 0; k < Vphase->nSpecies(); k++) {
sumFrac += fracDelta[k];
@ -536,8 +534,8 @@ namespace VCSnonideal {
// Get the storred estimate for the composition of the phase if
// it gets created
// fracDelta_new = Vphase->creationMoleNumbers(creationGlobalRxnNumbers);
fracDelta_new = Vphase->fractionCreationDeltas();
fracDelta_new = Vphase->creationMoleNumbers(creationGlobalRxnNumbers);
bool oneIsComponent = false;
std::vector<int> componentList;
@ -793,8 +791,6 @@ namespace VCSnonideal {
Vphase->setMoleFractionsState(0.0, VCS_DATA_PTR(X_est),
VCS_STATECALC_PHASESTABILITY);
Vphase->setCreationMoleNumbers(VCS_DATA_PTR(fracDelta_new), creationGlobalRxnNumbers);
//Vphase->setFractionCreationDeltas(VCS_DATA_PTR(fracDelta_new));
}