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Incremental update

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This commit is contained in:
Harry Moffat 2010-07-30 19:33:53 +00:00
parent 5cf9a9faf9
commit 72aa3cff01
2 changed files with 28 additions and 41 deletions
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49
Cantera/src/equil/vcs_VolPhase.cpp
View file

@ -63,9 +63,8 @@ namespace VCSnonideal {
m_UpToDate_VolPM(false),
m_UpToDate_GStar(false),
m_UpToDate_G0(false),
Temp(273.15),
Pres(1.01325E5),
RefPres(1.01325E5)
Temp_(273.15),
Pres_(1.01325E5)
{
m_owningSolverObject = owningSolverObject;
}
@ -125,8 +124,8 @@ namespace VCSnonideal {
m_UpToDate_VolPM(false),
m_UpToDate_GStar(false),
m_UpToDate_G0(false),
Temp(b.Temp),
Pres(b.Pres)
Temp_(b.Temp_),
Pres_(b.Pres_)
{
/*
* Call the Assignment operator to do the heavy
@ -241,9 +240,9 @@ namespace VCSnonideal {
m_UpToDate_VolPM = false;
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
Temp = b.Temp;
Pres = b.Pres;
setState_TP(Temp, Pres);
Temp_ = b.Temp_;
Pres_ = b.Pres_;
setState_TP(Temp_, Pres_);
_updateMoleFractionDependencies();
}
return *this;
@ -409,7 +408,7 @@ namespace VCSnonideal {
vcs_SpeciesProperties *sProp = ListSpeciesPtr[k];
VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo;
SS0ChemicalPotential[k] =
R * (sTherm->G0_R_calc(kglob, Temp));
R * (sTherm->G0_R_calc(kglob, Temp_));
}
}
m_UpToDate_G0 = true;
@ -450,7 +449,7 @@ namespace VCSnonideal {
vcs_SpeciesProperties *sProp = ListSpeciesPtr[k];
VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo;
StarChemicalPotential[k] =
R * (sTherm->GStar_R_calc(kglob, Temp, Pres));
R * (sTherm->GStar_R_calc(kglob, Temp_, Pres_));
}
}
m_UpToDate_GStar = true;
@ -508,7 +507,7 @@ namespace VCSnonideal {
void vcs_VolPhase::_updateMoleFractionDependencies() {
if (m_useCanteraCalls) {
if (TP_ptr) {
TP_ptr->setState_PX(Pres, &(Xmol[m_MFStartIndex]));
TP_ptr->setState_PX(Pres_, &(Xmol[m_MFStartIndex]));
}
}
if (!m_isIdealSoln) {
@ -683,7 +682,8 @@ namespace VCSnonideal {
*/
if (stateCalc == VCS_STATECALC_OLD) {
if (v_totalMoles > 0.0) {
creationMoleNumbers_ = Xmol;
vcs_dcopy(VCS_DATA_PTR(creationMoleNumbers_), VCS_DATA_PTR(Xmol), m_numSpecies);
}
}
@ -856,8 +856,8 @@ namespace VCSnonideal {
*/
void vcs_VolPhase::setState_TP(const double temp, const double pres)
{
if (Temp == temp) {
if (Pres == pres) {
if (Temp_ == temp) {
if (Pres_ == pres) {
return;
}
}
@ -865,8 +865,8 @@ namespace VCSnonideal {
TP_ptr->setElectricPotential(m_phi);
TP_ptr->setState_TP(temp, pres);
}
Temp = temp;
Pres = pres;
Temp_ = temp;
Pres_ = pres;
m_UpToDate_AC = false;
m_UpToDate_VolStar = false;
m_UpToDate_VolPM = false;
@ -885,7 +885,7 @@ namespace VCSnonideal {
* @param temperature_Kelvin (Kelvin)
*/
void vcs_VolPhase::setState_T(const double temp) {
setState_TP(temp, Pres);
setState_TP(temp, Pres_);
}
/***************************************************************************/
@ -907,7 +907,7 @@ namespace VCSnonideal {
int kglob = IndSpecies[k];
vcs_SpeciesProperties *sProp = ListSpeciesPtr[k];
VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo;
StarMolarVol[k] = (sTherm->VolStar_calc(kglob, Temp, Pres));
StarMolarVol[k] = (sTherm->VolStar_calc(kglob, Temp_, Pres_));
}
}
m_UpToDate_VolStar = true;
@ -952,7 +952,7 @@ namespace VCSnonideal {
kglob = IndSpecies[k];
vcs_SpeciesProperties *sProp = ListSpeciesPtr[k];
VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo;
StarMolarVol[k] = (sTherm->VolStar_calc(kglob, Temp, Pres));
StarMolarVol[k] = (sTherm->VolStar_calc(kglob, Temp_, Pres_));
}
for (k = 0; k < m_numSpecies; k++) {
PartialMolarVol[k] = StarMolarVol[k];
@ -967,7 +967,7 @@ namespace VCSnonideal {
if (m_totalMolesInert > 0.0) {
if (m_gasPhase) {
double volI = m_totalMolesInert * 8314.47215 * Temp / Pres;
double volI = m_totalMolesInert * 8314.47215 * Temp_ / Pres_;
m_totalVol += volI;
} else {
printf("unknown situation\n");
@ -1101,9 +1101,9 @@ namespace VCSnonideal {
TP_ptr = tp_ptr;
if (TP_ptr) {
m_useCanteraCalls = true;
Temp = TP_ptr->temperature();
Pres = TP_ptr->pressure();
setState_TP(Temp, Pres);
Temp_ = TP_ptr->temperature();
Pres_ = TP_ptr->pressure();
setState_TP(Temp_, Pres_);
p_VCS_UnitsFormat = VCS_UNITS_MKS;
m_phi = TP_ptr->electricPotential();
int nsp = TP_ptr->nSpecies();
@ -1388,8 +1388,7 @@ namespace VCSnonideal {
* @return Returns the VCS_SOLVE species index of the that species
* This changes as rearrangements are carried out.
*/
void vcs_VolPhase::setSpGlobalIndexVCS(const int spIndex,
const int spGlobalIndex) {
void vcs_VolPhase::setSpGlobalIndexVCS(const int spIndex, const int spGlobalIndex) {
IndSpecies[spIndex] = spGlobalIndex;
if (spGlobalIndex >= m_numElemConstraints) {
creationGlobalRxnNumbers_[spIndex] = spGlobalIndex - m_numElemConstraints;

20
Cantera/src/equil/vcs_VolPhase.h
View file

@ -431,10 +431,6 @@ namespace VCSnonideal {
*/
const std::vector<double> & creationMoleNumbers(std::vector<int> &creationGlobalRxnNumbers) const;
//! Return a const reference to the fractionCreationDeltas storred in the
//! object.
const std::vector<double> & fractionCreationDeltas() const;
//! Returns whether the phase is an ideal solution phase
bool isIdealSoln() const;
@ -898,14 +894,7 @@ namespace VCSnonideal {
* 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_;
//! If the potential is a solution variable in VCS, it acts as a species.
//! This is the species index in the phase for the potential
int m_phiVarIndex;
@ -1024,13 +1013,12 @@ namespace VCSnonideal {
mutable bool m_UpToDate_G0;
//! Current value of the temperature for this object, and underlying objects
double Temp;
double Temp_;
//! Current value of the pressure for this object, and underlying objects
double Pres;
double Pres_;
//! Reference pressure for the phase
double RefPres;
};