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Working to implement a new phase Pop capability. The old one has been shown to have flaws in it.

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- End of incremental updates.
This commit is contained in:
Harry Moffat 2010-07-30 20:08:35 +00:00
parent 72aa3cff01
commit 300862c1e7
2 changed files with 33 additions and 47 deletions
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78
Cantera/src/equil/vcs_VolPhase.cpp
View file

@ -155,37 +155,30 @@ namespace VCSnonideal {
m_singleSpecies = b.m_singleSpecies;
m_gasPhase = b.m_gasPhase;
m_eqnState = b.m_eqnState;
m_numSpecies = b.m_numSpecies;
m_numElemConstraints = b.m_numElemConstraints;
ChargeNeutralityElement = b.ChargeNeutralityElement;
p_VCS_UnitsFormat = b.p_VCS_UnitsFormat;
p_activityConvention= b.p_activityConvention;
m_numElemConstraints = b.m_numElemConstraints;
m_elementNames.resize(b.m_numElemConstraints);
for (int e = 0; e < b.m_numElemConstraints; e++) {
m_elementNames[e] = b.m_elementNames[e];
}
m_elementActive = b.m_elementActive;
m_elementType = b.m_elementType;
m_formulaMatrix.resize(m_numElemConstraints, m_numSpecies, 0.0);
for (int e = 0; e < m_numElemConstraints; e++) {
for (int k = 0; k < m_numSpecies; k++) {
m_formulaMatrix[e][k] = b.m_formulaMatrix[e][k];
}
}
m_speciesUnknownType = b.m_speciesUnknownType;
m_elemGlobalIndex = b.m_elemGlobalIndex;
m_numSpecies = b.m_numSpecies;
PhaseName = b.PhaseName;
m_totalMolesInert = b.m_totalMolesInert;
p_activityConvention= b.p_activityConvention;
m_isIdealSoln = b.m_isIdealSoln;
m_existence = b.m_existence;
m_MFStartIndex = b.m_MFStartIndex;
/*
* Do a shallow copy because we haven' figured this out.
*/
@ -203,8 +196,6 @@ namespace VCSnonideal {
ListSpeciesPtr[k] =
new vcs_SpeciesProperties(*(b.ListSpeciesPtr[k]));
}
p_VCS_UnitsFormat = b.p_VCS_UnitsFormat;
m_useCanteraCalls = b.m_useCanteraCalls;
/*
* Do a shallow copy of the ThermoPhase object pointer.
@ -215,26 +206,20 @@ namespace VCSnonideal {
*/
TP_ptr = b.TP_ptr;
v_totalMoles = b.v_totalMoles;
Xmol = b.Xmol;
Xmol_ = b.Xmol_;
creationMoleNumbers_ = b.creationMoleNumbers_;
creationGlobalRxnNumbers_ = b.creationGlobalRxnNumbers_;
m_phi = b.m_phi;
m_phiVarIndex = b.m_phiVarIndex;
m_totalVol = b.m_totalVol;
SS0ChemicalPotential = b.SS0ChemicalPotential;
StarChemicalPotential = b.StarChemicalPotential;
StarMolarVol = b.StarMolarVol;
PartialMolarVol = b.PartialMolarVol;
ActCoeff = b.ActCoeff;
dLnActCoeffdMolNumber = b.dLnActCoeffdMolNumber;
m_UpToDate = false;
m_vcsStateStatus = b.m_vcsStateStatus;
m_phi = b.m_phi;
m_UpToDate = false;
m_UpToDate_AC = false;
m_UpToDate_VolStar = false;
m_UpToDate_VolPM = false;
@ -242,6 +227,7 @@ namespace VCSnonideal {
m_UpToDate_G0 = false;
Temp_ = b.Temp_;
Pres_ = b.Pres_;
setState_TP(Temp_, Pres_);
_updateMoleFractionDependencies();
}
@ -313,11 +299,11 @@ namespace VCSnonideal {
ListSpeciesPtr[i] = new vcs_SpeciesProperties(phaseNum, i, this);
}
Xmol.resize(nspecies, 0.0);
Xmol_.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;
Xmol_[i] = 1.0/nspecies;
creationMoleNumbers_[i] = 1.0/nspecies;
creationGlobalRxnNumbers_[i] = IndSpecies[i] - m_numElemConstraints;
}
@ -485,12 +471,12 @@ namespace VCSnonideal {
void vcs_VolPhase::setMoleFractions(const double * const xmol) {
double sum = -1.0;
for (int k = 0; k < m_numSpecies; k++) {
Xmol[k] = xmol[k];
Xmol_[k] = xmol[k];
sum+= xmol[k];
}
if (std::fabs(sum) > 1.0E-13) {
for (int k = 0; k < m_numSpecies; k++) {
Xmol[k] /= sum;
Xmol_[k] /= sum;
}
}
_updateMoleFractionDependencies();
@ -507,7 +493,7 @@ 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) {
@ -519,7 +505,7 @@ namespace VCSnonideal {
// Return a const reference to the mole fraction vector in the phase
const std::vector<double> & vcs_VolPhase::moleFractions() const {
return Xmol;
return Xmol_;
}
/***************************************************************************/
@ -556,7 +542,7 @@ namespace VCSnonideal {
v_totalMoles = totalMoles;
double sum = 0.0;
for (int k = 0; k < m_numSpecies; k++) {
Xmol[k] = moleFractions[k];
Xmol_[k] = moleFractions[k];
sum += moleFractions[k];
}
if (sum == 0.0) {
@ -565,7 +551,7 @@ namespace VCSnonideal {
}
if (sum != 1.0) {
for (int k = 0; k < m_numSpecies; k++) {
Xmol[k] /= sum;
Xmol_[k] /= sum;
}
}
_updateMoleFractionDependencies();
@ -640,7 +626,7 @@ namespace VCSnonideal {
if (m_speciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
kglob = IndSpecies[k];
tmp = MAX(0.0, molesSpeciesVCS[kglob]);
Xmol[k] = tmp / v_totalMoles;
Xmol_[k] = tmp / v_totalMoles;
}
}
m_existence = VCS_PHASE_EXIST_YES;
@ -649,7 +635,7 @@ namespace VCSnonideal {
// for the mole fractions, when the phase doesn't exist.
// This is currently unimplemented.
//for (int k = 0; k < m_numSpecies; k++) {
// Xmol[k] = 1.0 / m_numSpecies;
// Xmol_[k] = 1.0 / m_numSpecies;
//}
m_existence = VCS_PHASE_EXIST_NO;
}
@ -660,9 +646,9 @@ namespace VCSnonideal {
if (m_phiVarIndex >= 0) {
kglob = IndSpecies[m_phiVarIndex];
if (m_numSpecies == 1) {
Xmol[m_phiVarIndex] = 1.0;
Xmol_[m_phiVarIndex] = 1.0;
} else {
Xmol[m_phiVarIndex] = 0.0;
Xmol_[m_phiVarIndex] = 0.0;
}
double phi = molesSpeciesVCS[kglob];
setElectricPotential(phi);
@ -682,7 +668,7 @@ namespace VCSnonideal {
*/
if (stateCalc == VCS_STATECALC_OLD) {
if (v_totalMoles > 0.0) {
vcs_dcopy(VCS_DATA_PTR(creationMoleNumbers_), VCS_DATA_PTR(Xmol), m_numSpecies);
vcs_dcopy(VCS_DATA_PTR(creationMoleNumbers_), VCS_DATA_PTR(Xmol_), m_numSpecies);
}
}
@ -961,7 +947,7 @@ namespace VCSnonideal {
m_totalVol = 0.0;
for (k = 0; k < m_numSpecies; k++) {
m_totalVol += PartialMolarVol[k] * Xmol[k];
m_totalVol += PartialMolarVol[k] * Xmol_[k];
}
m_totalVol *= v_totalMoles;
@ -994,9 +980,9 @@ namespace VCSnonideal {
_updateActCoeff();
}
// Make copies of ActCoeff and Xmol for use in taking differences
// Make copies of ActCoeff and Xmol_ for use in taking differences
std::vector<double> ActCoeff_Base(ActCoeff);
std::vector<double> Xmol_Base(Xmol);
std::vector<double> Xmol_Base(Xmol_);
double TMoles_base = v_totalMoles;
/*
@ -1005,7 +991,7 @@ namespace VCSnonideal {
for (j = 0; j < m_numSpecies; j++) {
/*
* Calculate a value for the delta moles of species j
* -> NOte Xmol[] and Tmoles are always positive or zero
* -> NOte Xmol_[] and Tmoles are always positive or zero
* quantities.
*/
double moles_j_base = v_totalMoles * Xmol_Base[j];
@ -1016,9 +1002,9 @@ namespace VCSnonideal {
*/
v_totalMoles = TMoles_base + deltaMoles_j;
for (k = 0; k < m_numSpecies; k++) {
Xmol[k] = Xmol_Base[k] * TMoles_base / v_totalMoles;
Xmol_[k] = Xmol_Base[k] * TMoles_base / v_totalMoles;
}
Xmol[j] = (moles_j_base + deltaMoles_j) / v_totalMoles;
Xmol_[j] = (moles_j_base + deltaMoles_j) / v_totalMoles;
/*
* Go get new values for the activity coefficients.
@ -1035,10 +1021,10 @@ namespace VCSnonideal {
((ActCoeff[k] + ActCoeff_Base[k]) * 0.5 * deltaMoles_j);
}
/*
* Revert to the base case Xmol, v_totalMoles
* Revert to the base case Xmol_, v_totalMoles
*/
v_totalMoles = TMoles_base;
vcs_vdcopy(Xmol, Xmol_Base, m_numSpecies);
vcs_vdcopy(Xmol_, Xmol_Base, m_numSpecies);
}
/*
* Go get base values for the activity coefficients.
@ -1114,8 +1100,8 @@ namespace VCSnonideal {
}
resize(VP_ID_, nsp, nelem, PhaseName.c_str());
}
TP_ptr->getMoleFractions(VCS_DATA_PTR(Xmol));
creationMoleNumbers_ = Xmol;
TP_ptr->getMoleFractions(VCS_DATA_PTR(Xmol_));
vcs_dcopy(VCS_DATA_PTR(creationMoleNumbers_), VCS_DATA_PTR(Xmol_), m_numSpecies);
_updateMoleFractionDependencies();
/*
@ -1163,7 +1149,7 @@ namespace VCSnonideal {
/***************************************************************************/
double vcs_VolPhase::molefraction(int k) const {
return Xmol[k];
return Xmol_[k];
}
/***************************************************************************/

2
Cantera/src/equil/vcs_VolPhase.h
View file

@ -873,7 +873,7 @@ namespace VCSnonideal {
//! Vector of the current mole fractions for species
//! in the phase
std::vector<double> Xmol;
std::vector<double> Xmol_;
//! Vector of current creationMoleNumbers_
/*!