void MolarityIonicVPSSTP::initThermo()
{
GibbsExcessVPSSTP::initThermo();
initLengths();
// Go find the list of cations and anions
cationList_.clear();
anionList_.clear();
passThroughList_.clear();
for (size_t k = 0; k < m_kk; k++) {
double ch = m_speciesCharge[k];
if (ch > 0.0) {
cationList_.push_back(k);
} else if (ch < 0.0) {
anionList_.push_back(k);
} else {
passThroughList_.push_back(k);
}
}
numPBSpecies_ = cationList_.size() + anionList_.size() - 1;
neutralPBindexStart = numPBSpecies_;
PBType_ = PBTYPE_MULTICATIONANION;
if (anionList_.size() == 1) {
PBType_ = PBTYPE_SINGLEANION;
} else if (cationList_.size() == 1) {
PBType_ = PBTYPE_SINGLECATION;
}
if (anionList_.size() == 0 && cationList_.size() == 0) {
PBType_ = PBTYPE_PASSTHROUGH;
}
}
void MolalityVPSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
initLengths();
// The solvent defaults to species 0
setSolvent(0);
VPStandardStateTP::initThermoXML(phaseNode, id_);
}
/*
* initThermoXML() (virtual from ThermoPhase)
* Import and initialize a ThermoPhase object
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
* description of the phase, including all of the
* species data. In other words while "phase" must
* point to an XML phase object, it must have
* sibling nodes "speciesData" that describe
* the species in the phase.
* @param id ID of the phase. If nonnull, a check is done
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void MolalityVPSSTP::initThermoXML(XML_Node& phaseNode, std::string id)
{
initLengths();
/*
* The solvent defaults to species 0
*/
setSolvent(0);
VPStandardStateTP::initThermoXML(phaseNode, id);
}
/*
* Perform initializations after all species have been
* added.
*/
void VPStandardStateTP::initThermo() {
initLengths();
ThermoPhase::initThermo();
m_VPSS_ptr->initThermo();
for (int k = 0; k < m_kk; k++) {
PDSS *kPDSS = m_PDSS_storage[k];
if (kPDSS) {
kPDSS->initThermo();
}
}
}
void MolalityVPSSTP::initThermo()
{
initLengths();
VPStandardStateTP::initThermo();
// The solvent defaults to species 0
setSolvent(0);
// Find the Cl- species
m_indexCLM = findCLMIndex();
}
void LatticeSolidPhase::initThermo()
{
initLengths();
size_t nsp, loc = 0;
for (size_t n = 0; n < m_nlattice; n++) {
nsp = m_lattice[n]->nSpecies();
lkstart_[n] = loc;
for (size_t k = 0; k < nsp; k++) {
m_x[loc] =m_lattice[n]->moleFraction(k) / (double) m_nlattice;
loc++;
}
lkstart_[n+1] = loc;
}
setMoleFractions(DATA_PTR(m_x));
ThermoPhase::initThermo();
}
void MixedSolventElectrolyte::initThermo()
{
initLengths();
MolarityIonicVPSSTP::initThermo();
}
void VPSSMgr_General::initThermo()
{
initLengths();
}
void MargulesVPSSTP::initThermo()
{
initLengths();
GibbsExcessVPSSTP::initThermo();
}
/*
* @internal Initialize. This method is provided to allow
* subclasses to perform any initialization required after all
* species have been added. For example, it might be used to
* resize internal work arrays that must have an entry for
* each species. The base class implementation does nothing,
* and subclasses that do not require initialization do not
* need to overload this method. When importing a CTML phase
* description, this method is called just prior to returning
* from function importPhase.
*
* @see importCTML.cpp
*/
void GibbsExcessVPSSTP::initThermo() {
initLengths();
VPStandardStateTP::initThermo();
getMoleFractions(DATA_PTR(moleFractions_));
}
/*
* @internal Initialize. This method is provided to allow
* subclasses to perform any initialization required after all
* species have been added. For example, it might be used to
* resize internal work arrays that must have an entry for
* each species. The base class implementation does nothing,
* and subclasses that do not require initialization do not
* need to overload this method. When importing a CTML phase
* description, this method is called just prior to returning
* from function importPhase.
*
* @see importCTML.cpp
*/
void MargulesVPSSTP::initThermo() {
initLengths();
PseudoBinaryVPSSTP::initThermo();
}
/*
* @internal Initialize. This method is provided to allow
* subclasses to perform any initialization required after all
* species have been added. For example, it might be used to
* resize internal work arrays that must have an entry for
* each species. The base class implementation does nothing,
* and subclasses that do not require initialization do not
* need to overload this method. When importing a CTML phase
* description, this method is called just prior to returning
* from function importPhase.
*
* @see importCTML.cpp
*/
void PseudoBinaryVPSSTP::initThermo() {
initLengths();
GibbsExcessVPSSTP::initThermo();
}
void IdealSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
if (id_.size() > 0 && phaseNode.id() != id_) {
throw CanteraError("IdealSolidSolnPhase::initThermoXML",
"phasenode and Id are incompatible");
}
/*
* Check on the thermo field. Must have:
* <thermo model="IdealSolidSolution" />
*/
if (phaseNode.hasChild("thermo")) {
XML_Node& thNode = phaseNode.child("thermo");
string mString = thNode.attrib("model");
if (lowercase(mString) != "idealsolidsolution") {
throw CanteraError("IdealSolidSolnPhase::initThermoXML",
"Unknown thermo model: " + mString);
}
} else {
throw CanteraError("IdealSolidSolnPhase::initThermoXML",
"Unspecified thermo model");
}
/*
* Form of the standard concentrations. Must have one of:
*
* <standardConc model="unity" />
* <standardConc model="molar_volume" />
* <standardConc model="solvent_volume" />
*/
if (phaseNode.hasChild("standardConc")) {
XML_Node& scNode = phaseNode.child("standardConc");
string formStringa = scNode.attrib("model");
string formString = lowercase(formStringa);
if (formString == "unity") {
m_formGC = 0;
} else if (formString == "molar_volume") {
m_formGC = 1;
} else if (formString == "solvent_volume") {
m_formGC = 2;
} else {
throw CanteraError("IdealSolidSolnPhase::initThermoXML",
"Unknown standardConc model: " + formStringa);
}
} else {
throw CanteraError("IdealSolidSolnPhase::initThermoXML",
"Unspecified standardConc model");
}
/*
* Initialize all of the lengths now that we know how many species
* there are in the phase.
*/
initLengths();
/*
* Now go get the molar volumes
*/
XML_Node& speciesList = phaseNode.child("speciesArray");
XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
&phaseNode.root());
for (size_t k = 0; k < m_kk; k++) {
XML_Node* s = speciesDB->findByAttr("name", speciesName(k));
XML_Node* ss = s->findByName("standardState");
m_speciesMolarVolume[k] = getFloat(*ss, "molarVolume", "toSI");
}
/*
* Call the base initThermo, which handles setting the initial
* state.
*/
ThermoPhase::initThermoXML(phaseNode, id_);
}
void VPSSMgr::initThermo()
{
initLengths();
}
void RedlichKisterVPSSTP::initThermo()
{
initLengths();
GibbsExcessVPSSTP::initThermo();
}
void MixtureFugacityTP::initThermo()
{
initLengths();
ThermoPhase::initThermo();
}
/*
* Perform initializations after all species have been
* added.
*/
void IdealSolnGasVPSS::initThermo() {
initLengths();
VPStandardStateTP::initThermo();
}
