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cantera/src/equil/vcs_VolPhase.cpp
Ray Speth 801334c84e Merge nested if statements
2015-08-02 23:06:15 -04:00

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/**
* @file vcs_VolPhase.cpp
*/
/*
* Copyright (2005) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
#include "cantera/equil/vcs_VolPhase.h"
#include "cantera/equil/vcs_species_thermo.h"
#include "cantera/equil/vcs_solve.h"
#include "cantera/thermo/ThermoPhase.h"
#include "cantera/thermo/mix_defs.h"
#include "cantera/base/stringUtils.h"
#include <sstream>
#include <cstdio>
namespace Cantera
{
vcs_VolPhase::vcs_VolPhase(VCS_SOLVE* owningSolverObject) :
m_owningSolverObject(0),
VP_ID_(npos),
m_singleSpecies(true),
m_gasPhase(false),
m_eqnState(VCS_EOS_CONSTANT),
ChargeNeutralityElement(npos),
p_VCS_UnitsFormat(VCS_UNITS_MKS),
p_activityConvention(0),
m_numElemConstraints(0),
m_elemGlobalIndex(0),
m_numSpecies(0),
m_totalMolesInert(0.0),
m_isIdealSoln(false),
m_existence(VCS_PHASE_EXIST_NO),
m_MFStartIndex(0),
IndSpecies(0),
TP_ptr(0),
v_totalMoles(0.0),
m_phiVarIndex(npos),
m_totalVol(0.0),
m_vcsStateStatus(VCS_STATECALC_OLD),
m_phi(0.0),
m_UpToDate(false),
m_UpToDate_AC(false),
m_UpToDate_VolStar(false),
m_UpToDate_VolPM(false),
m_UpToDate_GStar(false),
m_UpToDate_G0(false),
Temp_(273.15),
Pres_(1.01325E5)
{
m_owningSolverObject = owningSolverObject;
}
vcs_VolPhase::~vcs_VolPhase()
{
for (size_t k = 0; k < m_numSpecies; k++) {
vcs_SpeciesProperties* sp = ListSpeciesPtr[k];
delete sp;
sp = 0;
}
}
vcs_VolPhase::vcs_VolPhase(const vcs_VolPhase& b) :
m_owningSolverObject(b.m_owningSolverObject),
VP_ID_(b.VP_ID_),
m_singleSpecies(b.m_singleSpecies),
m_gasPhase(b.m_gasPhase),
m_eqnState(b.m_eqnState),
ChargeNeutralityElement(b.ChargeNeutralityElement),
p_VCS_UnitsFormat(b.p_VCS_UnitsFormat),
p_activityConvention(b.p_activityConvention),
m_numElemConstraints(b.m_numElemConstraints),
m_numSpecies(b.m_numSpecies),
m_totalMolesInert(b.m_totalMolesInert),
m_isIdealSoln(b.m_isIdealSoln),
m_existence(b.m_existence),
m_MFStartIndex(b.m_MFStartIndex),
TP_ptr(b.TP_ptr),
v_totalMoles(b.v_totalMoles),
creationMoleNumbers_(0),
creationGlobalRxnNumbers_(0),
m_phiVarIndex(npos),
m_totalVol(b.m_totalVol),
m_vcsStateStatus(VCS_STATECALC_OLD),
m_phi(b.m_phi),
m_UpToDate(false),
m_UpToDate_AC(false),
m_UpToDate_VolStar(false),
m_UpToDate_VolPM(false),
m_UpToDate_GStar(false),
m_UpToDate_G0(false),
Temp_(b.Temp_),
Pres_(b.Pres_)
{
//! Objects that are owned by this object are deep copied here, except for
//! the ThermoPhase object. The assignment operator does most of the work.
*this = b;
}
vcs_VolPhase& vcs_VolPhase::operator=(const vcs_VolPhase& b)
{
if (&b != this) {
size_t old_num = m_numSpecies;
// Note: we comment this out for the assignment operator
// specifically, because it isn't true for the assignment
// operator but is true for a copy constructor
// m_owningSolverObject = b.m_owningSolverObject;
VP_ID_ = b.VP_ID_;
m_singleSpecies = b.m_singleSpecies;
m_gasPhase = b.m_gasPhase;
m_eqnState = b.m_eqnState;
ChargeNeutralityElement = b.ChargeNeutralityElement;
p_VCS_UnitsFormat = b.p_VCS_UnitsFormat;
p_activityConvention= b.p_activityConvention;
m_numSpecies = b.m_numSpecies;
m_numElemConstraints = b.m_numElemConstraints;
m_elementNames.resize(b.m_numElemConstraints);
for (size_t 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 = b.m_formulaMatrix;
m_speciesUnknownType = b.m_speciesUnknownType;
m_elemGlobalIndex = b.m_elemGlobalIndex;
PhaseName = b.PhaseName;
m_totalMolesInert = b.m_totalMolesInert;
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.
*/
IndSpecies = b.IndSpecies;
for (size_t k = 0; k < old_num; k++) {
if (ListSpeciesPtr[k]) {
delete ListSpeciesPtr[k];
ListSpeciesPtr[k] = 0;
}
}
ListSpeciesPtr.resize(m_numSpecies, 0);
for (size_t k = 0; k < m_numSpecies; k++) {
ListSpeciesPtr[k] =
new vcs_SpeciesProperties(*(b.ListSpeciesPtr[k]));
}
/*
* Do a shallow copy of the ThermoPhase object pointer.
* We don't duplicate the object.
* Um, there is no reason we couldn't do a
* duplicateMyselfAsThermoPhase() call here. This will
* have to be looked into.
*/
TP_ptr = b.TP_ptr;
v_totalMoles = b.v_totalMoles;
Xmol_ = b.Xmol_;
creationMoleNumbers_ = b.creationMoleNumbers_;
creationGlobalRxnNumbers_ = b.creationGlobalRxnNumbers_;
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;
np_dLnActCoeffdMolNumber = b.np_dLnActCoeffdMolNumber;
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;
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
Temp_ = b.Temp_;
Pres_ = b.Pres_;
setState_TP(Temp_, Pres_);
_updateMoleFractionDependencies();
}
return *this;
}
void vcs_VolPhase::resize(const size_t phaseNum, const size_t nspecies,
const size_t numElem, const char* const phaseName,
const double molesInert)
{
AssertThrowMsg(nspecies > 0, "vcs_VolPhase::resize", "nspecies Error");
setTotalMolesInert(molesInert);
m_phi = 0.0;
m_phiVarIndex = npos;
if (phaseNum == VP_ID_) {
if (strcmp(PhaseName.c_str(), phaseName)) {
throw CanteraError("vcs_VolPhase::resize",
"Strings are different: " + PhaseName + " " +
phaseName + " :unknown situation");
}
} else {
VP_ID_ = phaseNum;
if (!phaseName) {
std::stringstream sstmp;
sstmp << "Phase_" << VP_ID_;
PhaseName = sstmp.str();
} else {
PhaseName = phaseName;
}
}
if (nspecies > 1) {
m_singleSpecies = false;
} else {
m_singleSpecies = true;
}
if (m_numSpecies == nspecies && numElem == m_numElemConstraints) {
return;
}
m_numSpecies = nspecies;
if (nspecies > 1) {
m_singleSpecies = false;
}
IndSpecies.resize(nspecies, npos);
if (ListSpeciesPtr.size() >= m_numSpecies) {
for (size_t i = 0; i < m_numSpecies; i++) {
if (ListSpeciesPtr[i]) {
delete ListSpeciesPtr[i];
ListSpeciesPtr[i] = 0;
}
}
}
ListSpeciesPtr.resize(nspecies, 0);
for (size_t i = 0; i < nspecies; i++) {
ListSpeciesPtr[i] = new vcs_SpeciesProperties(phaseNum, i, this);
}
Xmol_.resize(nspecies, 0.0);
creationMoleNumbers_.resize(nspecies, 0.0);
creationGlobalRxnNumbers_.resize(nspecies, npos);
for (size_t i = 0; i < nspecies; i++) {
Xmol_[i] = 1.0/nspecies;
creationMoleNumbers_[i] = 1.0/nspecies;
if (IndSpecies[i] >= m_numElemConstraints) {
creationGlobalRxnNumbers_[i] = IndSpecies[i] - m_numElemConstraints;
} else {
creationGlobalRxnNumbers_[i] = npos;
}
}
SS0ChemicalPotential.resize(nspecies, -1.0);
StarChemicalPotential.resize(nspecies, -1.0);
StarMolarVol.resize(nspecies, -1.0);
PartialMolarVol.resize(nspecies, -1.0);
ActCoeff.resize(nspecies, 1.0);
np_dLnActCoeffdMolNumber.resize(nspecies, nspecies, 0.0);
m_speciesUnknownType.resize(nspecies, VCS_SPECIES_TYPE_MOLNUM);
m_UpToDate = false;
m_vcsStateStatus = VCS_STATECALC_OLD;
m_UpToDate_AC = false;
m_UpToDate_VolStar = false;
m_UpToDate_VolPM = false;
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
elemResize(numElem);
}
void vcs_VolPhase::elemResize(const size_t numElemConstraints)
{
m_elementNames.resize(numElemConstraints);
m_elementActive.resize(numElemConstraints+1, 1);
m_elementType.resize(numElemConstraints, VCS_ELEM_TYPE_ABSPOS);
m_formulaMatrix.resize(m_numSpecies, numElemConstraints, 0.0);
m_elementNames.resize(numElemConstraints, "");
m_elemGlobalIndex.resize(numElemConstraints, npos);
m_numElemConstraints = numElemConstraints;
}
void vcs_VolPhase::_updateActCoeff() const
{
if (m_isIdealSoln) {
m_UpToDate_AC = true;
return;
}
TP_ptr->getActivityCoefficients(&ActCoeff[0]);
m_UpToDate_AC = true;
}
double vcs_VolPhase::AC_calc_one(size_t kspec) const
{
if (! m_UpToDate_AC) {
_updateActCoeff();
}
return ActCoeff[kspec];
}
void vcs_VolPhase::_updateG0() const
{
TP_ptr->getGibbs_ref(&SS0ChemicalPotential[0]);
m_UpToDate_G0 = true;
}
double vcs_VolPhase::G0_calc_one(size_t kspec) const
{
if (!m_UpToDate_G0) {
_updateG0();
}
return SS0ChemicalPotential[kspec];
}
void vcs_VolPhase::_updateGStar() const
{
TP_ptr->getStandardChemPotentials(&StarChemicalPotential[0]);
m_UpToDate_GStar = true;
}
double vcs_VolPhase::GStar_calc_one(size_t kspec) const
{
if (!m_UpToDate_GStar) {
_updateGStar();
}
return StarChemicalPotential[kspec];
}
void vcs_VolPhase::setMoleFractions(const double* const xmol)
{
double sum = -1.0;
for (size_t k = 0; k < m_numSpecies; k++) {
Xmol_[k] = xmol[k];
sum+= xmol[k];
}
if (std::fabs(sum) > 1.0E-13) {
for (size_t k = 0; k < m_numSpecies; k++) {
Xmol_[k] /= sum;
}
}
_updateMoleFractionDependencies();
m_UpToDate = false;
m_vcsStateStatus = VCS_STATECALC_TMP;
}
void vcs_VolPhase::_updateMoleFractionDependencies()
{
if (TP_ptr) {
TP_ptr->setState_PX(Pres_, &Xmol_[m_MFStartIndex]);
}
if (!m_isIdealSoln) {
m_UpToDate_AC = false;
m_UpToDate_VolPM = false;
}
}
const std::vector<double> & vcs_VolPhase::moleFractions() const
{
return Xmol_;
}
double vcs_VolPhase::moleFraction(size_t k) const
{
return Xmol_[k];
}
void vcs_VolPhase::setMoleFractionsState(const double totalMoles,
const double* const moleFractions,
const int vcsStateStatus)
{
if (totalMoles != 0.0) {
// There are other ways to set the mole fractions when VCS_STATECALC
// is set to a normal settting.
if (vcsStateStatus != VCS_STATECALC_TMP) {
throw CanteraError("vcs_VolPhase::setMolesFractionsState",
"inappropriate usage");
}
m_UpToDate = false;
m_vcsStateStatus = VCS_STATECALC_TMP;
if (m_existence == VCS_PHASE_EXIST_ZEROEDPHASE) {
throw CanteraError("vcs_VolPhase::setMolesFractionsState",
"inappropriate usage");
}
m_existence = VCS_PHASE_EXIST_YES;
} else {
m_UpToDate = true;
m_vcsStateStatus = vcsStateStatus;
m_existence = std::min(m_existence, VCS_PHASE_EXIST_NO);
}
double fractotal = 1.0;
v_totalMoles = totalMoles;
if (m_totalMolesInert > 0.0) {
if (m_totalMolesInert > v_totalMoles) {
throw CanteraError("vcs_VolPhase::setMolesFractionsState",
"inerts greater than total: " + fp2str(v_totalMoles) + " " +
fp2str(m_totalMolesInert));
}
fractotal = 1.0 - m_totalMolesInert/v_totalMoles;
}
double sum = 0.0;
for (size_t k = 0; k < m_numSpecies; k++) {
Xmol_[k] = moleFractions[k];
sum += moleFractions[k];
}
if (sum == 0.0) {
throw CanteraError("vcs_VolPhase::setMolesFractionsState",
"inappropriate usage");
}
if (sum != fractotal) {
for (size_t k = 0; k < m_numSpecies; k++) {
Xmol_[k] *= (fractotal /sum);
}
}
_updateMoleFractionDependencies();
}
void vcs_VolPhase::setMolesFromVCS(const int stateCalc,
const double* molesSpeciesVCS)
{
v_totalMoles = m_totalMolesInert;
if (molesSpeciesVCS == 0) {
AssertThrowMsg(m_owningSolverObject, "vcs_VolPhase::setMolesFromVCS",
"shouldn't be here");
if (stateCalc == VCS_STATECALC_OLD) {
molesSpeciesVCS = &m_owningSolverObject->m_molNumSpecies_old[0];
} else if (stateCalc == VCS_STATECALC_NEW) {
molesSpeciesVCS = &m_owningSolverObject->m_molNumSpecies_new[0];
} else if (DEBUG_MODE_ENABLED) {
throw CanteraError("vcs_VolPhase::setMolesFromVCS", "shouldn't be here"); }
} else if (DEBUG_MODE_ENABLED && m_owningSolverObject) {
if (stateCalc == VCS_STATECALC_OLD) {
if (molesSpeciesVCS != &m_owningSolverObject->m_molNumSpecies_old[0]) {
throw CanteraError("vcs_VolPhase::setMolesFromVCS", "shouldn't be here");
}
} else if (stateCalc == VCS_STATECALC_NEW) {
if (molesSpeciesVCS != &m_owningSolverObject->m_molNumSpecies_new[0]) {
throw CanteraError("vcs_VolPhase::setMolesFromVCS", "shouldn't be here");
}
}
}
for (size_t k = 0; k < m_numSpecies; k++) {
if (m_speciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
size_t kglob = IndSpecies[k];
v_totalMoles += std::max(0.0, molesSpeciesVCS[kglob]);
}
}
if (v_totalMoles > 0.0) {
for (size_t k = 0; k < m_numSpecies; k++) {
if (m_speciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
size_t kglob = IndSpecies[k];
double tmp = std::max(0.0, molesSpeciesVCS[kglob]);
Xmol_[k] = tmp / v_totalMoles;
}
}
m_existence = VCS_PHASE_EXIST_YES;
} else {
// This is where we will start to store a better approximation
// for the mole fractions, when the phase doesn't exist.
// This is currently unimplemented.
m_existence = VCS_PHASE_EXIST_NO;
}
/*
* Update the electric potential if it is a solution variable
* in the equation system
*/
if (m_phiVarIndex != npos) {
size_t kglob = IndSpecies[m_phiVarIndex];
if (m_numSpecies == 1) {
Xmol_[m_phiVarIndex] = 1.0;
} else {
Xmol_[m_phiVarIndex] = 0.0;
}
double phi = molesSpeciesVCS[kglob];
setElectricPotential(phi);
if (m_numSpecies == 1) {
m_existence = VCS_PHASE_EXIST_YES;
}
}
_updateMoleFractionDependencies();
if (m_totalMolesInert > 0.0) {
m_existence = VCS_PHASE_EXIST_ALWAYS;
}
/*
* If stateCalc is old and the total moles is positive,
* then we have a valid state. If the phase went away, it would
* be a valid starting point for F_k's. So, save the state.
*/
if (stateCalc == VCS_STATECALC_OLD && v_totalMoles > 0.0) {
creationMoleNumbers_ = Xmol_;
}
/*
* Set flags indicating we are up to date with the VCS state vector.
*/
m_UpToDate = true;
m_vcsStateStatus = stateCalc;
}
void vcs_VolPhase::setMolesFromVCSCheck(const int vcsStateStatus,
const double* molesSpeciesVCS,
const double* const TPhMoles)
{
setMolesFromVCS(vcsStateStatus, molesSpeciesVCS);
/*
* Check for consistency with TPhMoles[]
*/
double Tcheck = TPhMoles[VP_ID_];
if (Tcheck != v_totalMoles) {
if (vcs_doubleEqual(Tcheck, v_totalMoles)) {
Tcheck = v_totalMoles;
} else {
throw CanteraError("vcs_VolPhase::setMolesFromVCSCheck",
"We have a consistency problem: " + fp2str(Tcheck) + " " +
fp2str(v_totalMoles));
}
}
}
void vcs_VolPhase::updateFromVCS_MoleNumbers(const int vcsStateStatus)
{
if ((!m_UpToDate || vcsStateStatus != m_vcsStateStatus) && m_owningSolverObject &&
(vcsStateStatus == VCS_STATECALC_OLD || vcsStateStatus == VCS_STATECALC_NEW)) {
setMolesFromVCS(vcsStateStatus);
}
}
void vcs_VolPhase::sendToVCS_ActCoeff(const int vcsStateStatus,
double* const AC)
{
updateFromVCS_MoleNumbers(vcsStateStatus);
if (!m_UpToDate_AC) {
_updateActCoeff();
}
for (size_t k = 0; k < m_numSpecies; k++) {
size_t kglob = IndSpecies[k];
AC[kglob] = ActCoeff[k];
}
}
double vcs_VolPhase::sendToVCS_VolPM(double* const VolPM) const
{
if (!m_UpToDate_VolPM) {
_updateVolPM();
}
for (size_t k = 0; k < m_numSpecies; k++) {
size_t kglob = IndSpecies[k];
VolPM[kglob] = PartialMolarVol[k];
}
return m_totalVol;
}
void vcs_VolPhase::sendToVCS_GStar(double* const gstar) const
{
if (!m_UpToDate_GStar) {
_updateGStar();
}
for (size_t k = 0; k < m_numSpecies; k++) {
size_t kglob = IndSpecies[k];
gstar[kglob] = StarChemicalPotential[k];
}
}
void vcs_VolPhase::setElectricPotential(const double phi)
{
m_phi = phi;
TP_ptr->setElectricPotential(m_phi);
// We have changed the state variable. Set uptodate flags to false
m_UpToDate_AC = false;
m_UpToDate_VolStar = false;
m_UpToDate_VolPM = false;
m_UpToDate_GStar = false;
}
double vcs_VolPhase::electricPotential() const
{
return m_phi;
}
void vcs_VolPhase::setState_TP(const double temp, const double pres)
{
if (Temp_ == temp && Pres_ == pres) {
return;
}
TP_ptr->setElectricPotential(m_phi);
TP_ptr->setState_TP(temp, pres);
Temp_ = temp;
Pres_ = pres;
m_UpToDate_AC = false;
m_UpToDate_VolStar = false;
m_UpToDate_VolPM = false;
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
}
void vcs_VolPhase::setState_T(const double temp)
{
setState_TP(temp, Pres_);
}
void vcs_VolPhase::_updateVolStar() const
{
TP_ptr->getStandardVolumes(&StarMolarVol[0]);
m_UpToDate_VolStar = true;
}
double vcs_VolPhase::VolStar_calc_one(size_t kspec) const
{
if (!m_UpToDate_VolStar) {
_updateVolStar();
}
return StarMolarVol[kspec];
}
double vcs_VolPhase::_updateVolPM() const
{
TP_ptr->getPartialMolarVolumes(&PartialMolarVol[0]);
m_totalVol = 0.0;
for (size_t k = 0; k < m_numSpecies; k++) {
m_totalVol += PartialMolarVol[k] * Xmol_[k];
}
m_totalVol *= v_totalMoles;
if (m_totalMolesInert > 0.0) {
if (m_gasPhase) {
double volI = m_totalMolesInert * GasConstant * Temp_ / Pres_;
m_totalVol += volI;
} else {
throw CanteraError("vcs_VolPhase::_updateVolPM", "unknown situation");
}
}
m_UpToDate_VolPM = true;
return m_totalVol;
}
void vcs_VolPhase::_updateLnActCoeffJac()
{
double phaseTotalMoles = v_totalMoles;
if (phaseTotalMoles < 1.0E-14) {
phaseTotalMoles = 1.0;
}
/*
* Evaluate the current base activity coefficients if necessary
*/
if (!m_UpToDate_AC) {
_updateActCoeff();
}
if (!TP_ptr) {
return;
}
TP_ptr->getdlnActCoeffdlnN(m_numSpecies, &np_dLnActCoeffdMolNumber(0,0));
for (size_t j = 0; j < m_numSpecies; j++) {
double moles_j_base = phaseTotalMoles * Xmol_[j];
double* const np_lnActCoeffCol = np_dLnActCoeffdMolNumber.ptrColumn(j);
if (moles_j_base < 1.0E-200) {
moles_j_base = 1.0E-7 * moles_j_base + 1.0E-13 * phaseTotalMoles + 1.0E-150;
}
for (size_t k = 0; k < m_numSpecies; k++) {
np_lnActCoeffCol[k] = np_lnActCoeffCol[k] * phaseTotalMoles / moles_j_base;
}
}
double deltaMoles_j = 0.0;
// Make copies of ActCoeff and Xmol_ for use in taking differences
std::vector<double> ActCoeff_Base(ActCoeff);
std::vector<double> Xmol_Base(Xmol_);
double TMoles_base = phaseTotalMoles;
/*
* Loop over the columns species to be deltad
*/
for (size_t 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
* quantities.
*/
double moles_j_base = phaseTotalMoles * Xmol_Base[j];
deltaMoles_j = 1.0E-7 * moles_j_base + 1.0E-13 * phaseTotalMoles + 1.0E-150;
/*
* Now, update the total moles in the phase and all of the
* mole fractions based on this.
*/
phaseTotalMoles = TMoles_base + deltaMoles_j;
for (size_t k = 0; k < m_numSpecies; k++) {
Xmol_[k] = Xmol_Base[k] * TMoles_base / phaseTotalMoles;
}
Xmol_[j] = (moles_j_base + deltaMoles_j) / phaseTotalMoles;
/*
* Go get new values for the activity coefficients.
* -> Note this calls setState_PX();
*/
_updateMoleFractionDependencies();
_updateActCoeff();
/*
* Revert to the base case Xmol_, v_totalMoles
*/
v_totalMoles = TMoles_base;
Xmol_ = Xmol_Base;
}
/*
* Go get base values for the activity coefficients.
* -> Note this calls setState_TPX() again;
* -> Just wanted to make sure that cantera is in sync
* with VolPhase after this call.
*/
setMoleFractions(&Xmol_Base[0]);
_updateMoleFractionDependencies();
_updateActCoeff();
}
void vcs_VolPhase::sendToVCS_LnActCoeffJac(Array2D& np_LnACJac_VCS)
{
/*
* update the Ln Act Coeff Jacobian entries with respect to the
* mole number of species in the phase -> we always assume that
* they are out of date.
*/
_updateLnActCoeffJac();
/*
* Now copy over the values
*/
for (size_t j = 0; j < m_numSpecies; j++) {
size_t jglob = IndSpecies[j];
for (size_t k = 0; k < m_numSpecies; k++) {
size_t kglob = IndSpecies[k];
np_LnACJac_VCS(kglob,jglob) = np_dLnActCoeffdMolNumber(k,j);
}
}
}
void vcs_VolPhase::setPtrThermoPhase(ThermoPhase* tp_ptr)
{
TP_ptr = tp_ptr;
Temp_ = TP_ptr->temperature();
Pres_ = TP_ptr->pressure();
setState_TP(Temp_, Pres_);
p_VCS_UnitsFormat = VCS_UNITS_MKS;
m_phi = TP_ptr->electricPotential();
size_t nsp = TP_ptr->nSpecies();
size_t nelem = TP_ptr->nElements();
if (nsp != m_numSpecies) {
if (m_numSpecies != 0) {
plogf("Warning Nsp != NVolSpeces: %d %d \n", nsp, m_numSpecies);
}
resize(VP_ID_, nsp, nelem, PhaseName.c_str());
}
TP_ptr->getMoleFractions(&Xmol_[0]);
creationMoleNumbers_ = Xmol_;
_updateMoleFractionDependencies();
/*
* figure out ideal solution tag
*/
if (nsp == 1) {
m_isIdealSoln = true;
} else {
int eos = TP_ptr->eosType();
switch (eos) {
case cIdealGas:
case cIncompressible:
case cSurf:
case cMetal:
case cStoichSubstance:
case cSemiconductor:
case cLatticeSolid:
case cLattice:
case cEdge:
case cIdealSolidSolnPhase:
m_isIdealSoln = true;
break;
default:
m_isIdealSoln = false;
};
}
}
const ThermoPhase* vcs_VolPhase::ptrThermoPhase() const
{
return TP_ptr;
}
double vcs_VolPhase::totalMoles() const
{
return v_totalMoles;
}
double vcs_VolPhase::molefraction(size_t k) const
{
return Xmol_[k];
}
void vcs_VolPhase::setCreationMoleNumbers(const double* const n_k,
const std::vector<size_t> &creationGlobalRxnNumbers)
{
creationMoleNumbers_.assign(n_k, n_k+m_numSpecies);
for (size_t k = 0; k < m_numSpecies; k++) {
creationGlobalRxnNumbers_[k] = creationGlobalRxnNumbers[k];
}
}
const std::vector<double> & vcs_VolPhase::creationMoleNumbers(std::vector<size_t> &creationGlobalRxnNumbers) const
{
creationGlobalRxnNumbers = creationGlobalRxnNumbers_;
return creationMoleNumbers_;
}
void vcs_VolPhase::setTotalMoles(const double totalMols)
{
v_totalMoles = totalMols;
if (m_totalMolesInert > 0.0) {
m_existence = VCS_PHASE_EXIST_ALWAYS;
AssertThrowMsg(totalMols >= m_totalMolesInert,
"vcs_VolPhase::setTotalMoles",
"totalMoles less than inert moles: " +
fp2str(totalMols) + " " + fp2str(m_totalMolesInert));
} else {
if (m_singleSpecies && (m_phiVarIndex == 0)) {
m_existence = VCS_PHASE_EXIST_ALWAYS;
} else {
if (totalMols > 0.0) {
m_existence = VCS_PHASE_EXIST_YES;
} else {
m_existence = VCS_PHASE_EXIST_NO;
}
}
}
}
void vcs_VolPhase::setMolesOutOfDate(int stateCalc)
{
m_UpToDate = false;
if (stateCalc != -1) {
m_vcsStateStatus = stateCalc;
}
}
void vcs_VolPhase::setMolesCurrent(int stateCalc)
{
m_UpToDate = true;
m_vcsStateStatus = stateCalc;
}
std::string string16_EOSType(int EOSType)
{
char st[32];
st[16] = '\0';
switch (EOSType) {
case VCS_EOS_CONSTANT:
sprintf(st,"Constant ");
break;
case VCS_EOS_IDEAL_GAS:
sprintf(st,"Ideal Gas ");
break;
case VCS_EOS_STOICH_SUB:
sprintf(st,"Stoich Sub ");
break;
case VCS_EOS_IDEAL_SOLN:
sprintf(st,"Ideal Soln ");
break;
case VCS_EOS_DEBEYE_HUCKEL:
sprintf(st,"Debeye Huckel ");
break;
case VCS_EOS_REDLICK_KWONG:
sprintf(st,"Redlick_Kwong ");
break;
case VCS_EOS_REGULAR_SOLN:
sprintf(st,"Regular Soln ");
break;
default:
sprintf(st,"UnkType: %-7d", EOSType);
break;
}
st[16] = '\0';
return st;
}
bool vcs_VolPhase::isIdealSoln() const
{
return m_isIdealSoln;
}
size_t vcs_VolPhase::phiVarIndex() const
{
return m_phiVarIndex;
}
void vcs_VolPhase::setPhiVarIndex(size_t phiVarIndex)
{
m_phiVarIndex = phiVarIndex;
m_speciesUnknownType[m_phiVarIndex] = VCS_SPECIES_TYPE_INTERFACIALVOLTAGE;
if (m_singleSpecies && m_phiVarIndex == 0) {
m_existence = VCS_PHASE_EXIST_ALWAYS;
}
}
vcs_SpeciesProperties* vcs_VolPhase::speciesProperty(const size_t kindex)
{
return ListSpeciesPtr[kindex];
}
int vcs_VolPhase::exists() const
{
return m_existence;
}
void vcs_VolPhase::setExistence(const int existence)
{
if (existence == VCS_PHASE_EXIST_NO || existence == VCS_PHASE_EXIST_ZEROEDPHASE) {
if (v_totalMoles != 0.0) {
if (DEBUG_MODE_ENABLED) {
throw CanteraError("vcs_VolPhase::setExistence",
"setting false existence for phase with moles");
} else {
v_totalMoles = 0.0;
}
}
} else if (DEBUG_MODE_ENABLED && m_totalMolesInert == 0.0) {
if (v_totalMoles == 0.0 && (!m_singleSpecies || m_phiVarIndex != 0)) {
throw CanteraError("vcs_VolPhase::setExistence",
"setting true existence for phase with no moles");
}
}
if (DEBUG_MODE_ENABLED && m_singleSpecies && m_phiVarIndex == 0 && (existence == VCS_PHASE_EXIST_NO || existence == VCS_PHASE_EXIST_ZEROEDPHASE)) {
throw CanteraError("vcs_VolPhase::setExistence",
"Trying to set existence of an electron phase to false");
}
m_existence = existence;
}
size_t vcs_VolPhase::spGlobalIndexVCS(const size_t spIndex) const
{
return IndSpecies[spIndex];
}
void vcs_VolPhase::setSpGlobalIndexVCS(const size_t spIndex,
const size_t spGlobalIndex)
{
IndSpecies[spIndex] = spGlobalIndex;
if (spGlobalIndex >= m_numElemConstraints) {
creationGlobalRxnNumbers_[spIndex] = spGlobalIndex - m_numElemConstraints;
}
}
void vcs_VolPhase::setTotalMolesInert(const double tMolesInert)
{
if (m_totalMolesInert != tMolesInert) {
m_UpToDate = false;
m_UpToDate_AC = false;
m_UpToDate_VolStar = false;
m_UpToDate_VolPM = false;
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
v_totalMoles += (tMolesInert - m_totalMolesInert);
m_totalMolesInert = tMolesInert;
}
if (m_totalMolesInert > 0.0) {
m_existence = VCS_PHASE_EXIST_ALWAYS;
} else if (m_singleSpecies && (m_phiVarIndex == 0)) {
m_existence = VCS_PHASE_EXIST_ALWAYS;
} else {
if (v_totalMoles > 0.0) {
m_existence = VCS_PHASE_EXIST_YES;
} else {
m_existence = VCS_PHASE_EXIST_NO;
}
}
}
double vcs_VolPhase::totalMolesInert() const
{
return m_totalMolesInert;
}
size_t vcs_VolPhase::elemGlobalIndex(const size_t e) const
{
AssertThrow(e < m_numElemConstraints, " vcs_VolPhase::elemGlobalIndex");
return m_elemGlobalIndex[e];
}
void vcs_VolPhase::setElemGlobalIndex(const size_t eLocal, const size_t eGlobal)
{
AssertThrow(eLocal < m_numElemConstraints,
"vcs_VolPhase::setElemGlobalIndex");
m_elemGlobalIndex[eLocal] = eGlobal;
}
size_t vcs_VolPhase::nElemConstraints() const
{
return m_numElemConstraints;
}
std::string vcs_VolPhase::elementName(const size_t e) const
{
return m_elementNames[e];
}
//! This function decides whether a phase has charged species or not.
static bool hasChargedSpecies(const ThermoPhase* const tPhase)
{
for (size_t k = 0; k < tPhase->nSpecies(); k++) {
if (tPhase->charge(k) != 0.0) {
return true;
}
}
return false;
}
/*!
* This utility routine decides whether a Cantera ThermoPhase needs
* a constraint equation representing the charge neutrality of the
* phase. It does this by searching for charged species. If it
* finds one, and if the phase needs one, then it returns true.
*/
static bool chargeNeutralityElement(const ThermoPhase* const tPhase)
{
int hasCharge = hasChargedSpecies(tPhase);
if (tPhase->chargeNeutralityNecessary() && hasCharge) {
return true;
}
return false;
}
size_t vcs_VolPhase::transferElementsFM(const ThermoPhase* const tPhase)
{
size_t nebase = tPhase->nElements();
size_t ne = nebase;
size_t ns = tPhase->nSpecies();
/*
* Decide whether we need an extra element constraint for charge
* neutrality of the phase
*/
bool cne = chargeNeutralityElement(tPhase);
if (cne) {
ChargeNeutralityElement = ne;
ne++;
}
/*
* Assign and malloc structures
*/
elemResize(ne);
if (ChargeNeutralityElement != npos) {
m_elementType[ChargeNeutralityElement] = VCS_ELEM_TYPE_CHARGENEUTRALITY;
}
size_t eFound = npos;
if (hasChargedSpecies(tPhase)) {
if (cne) {
/*
* We need a charge neutrality constraint.
* We also have an Electron Element. These are
* duplicates of each other. To avoid trouble with
* possible range error conflicts, sometimes we eliminate
* the Electron condition. Flag that condition for elimination
* by toggling the ElActive variable. If we find we need it
* later, we will retoggle ElActive to true.
*/
for (size_t eT = 0; eT < nebase; eT++) {
if (tPhase->elementName(eT) == "E") {
eFound = eT;
m_elementActive[eT] = 0;
m_elementType[eT] = VCS_ELEM_TYPE_ELECTRONCHARGE;
}
}
} else {
for (size_t eT = 0; eT < nebase; eT++) {
if (tPhase->elementName(eT) == "E") {
eFound = eT;
m_elementType[eT] = VCS_ELEM_TYPE_ELECTRONCHARGE;
}
}
}
if (eFound == npos) {
eFound = ne;
m_elementType[ne] = VCS_ELEM_TYPE_ELECTRONCHARGE;
m_elementActive[ne] = 0;
std::string ename = "E";
m_elementNames[ne] = ename;
ne++;
elemResize(ne);
}
}
m_formulaMatrix.resize(ns, ne, 0.0);
m_speciesUnknownType.resize(ns, VCS_SPECIES_TYPE_MOLNUM);
elemResize(ne);
size_t e = 0;
for (size_t eT = 0; eT < nebase; eT++) {
m_elementNames[e] = tPhase->elementName(eT);
m_elementType[e] = tPhase->elementType(eT);
e++;
}
if (cne) {
std::string pname = tPhase->id();
if (pname == "") {
std::stringstream sss;
sss << "phase" << VP_ID_;
pname = sss.str();
}
e = ChargeNeutralityElement;
m_elementNames[e] = "cn_" + pname;
}
for (size_t k = 0; k < ns; k++) {
e = 0;
for (size_t eT = 0; eT < nebase; eT++) {
m_formulaMatrix(k,e) = tPhase->nAtoms(k, eT);
e++;
}
if (eFound != npos) {
m_formulaMatrix(k,eFound) = - tPhase->charge(k);
}
}
if (cne) {
for (size_t k = 0; k < ns; k++) {
m_formulaMatrix(k,ChargeNeutralityElement) = tPhase->charge(k);
}
}
/*
* Here, we figure out what is the species types are
* The logic isn't set in stone, and is just for a particular type
* of problem that I'm solving first.
*/
if (ns == 1 && tPhase->charge(0) != 0.0) {
m_speciesUnknownType[0] = VCS_SPECIES_TYPE_INTERFACIALVOLTAGE;
setPhiVarIndex(0);
}
return ne;
}
int vcs_VolPhase::elementType(const size_t e) const
{
return m_elementType[e];
}
void vcs_VolPhase::setElementType(const size_t e, const int eType)
{
m_elementType[e] = eType;
}
const Array2D& vcs_VolPhase::getFormulaMatrix() const
{
return m_formulaMatrix;
}
int vcs_VolPhase::speciesUnknownType(const size_t k) const
{
return m_speciesUnknownType[k];
}
int vcs_VolPhase::elementActive(const size_t e) const
{
return m_elementActive[e];
}
size_t vcs_VolPhase::nSpecies() const
{
return m_numSpecies;
}
}
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