void MineralEQ3::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
/*
* Find the Thermo XML node
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("HMWSoln::initThermoXML",
"no thermo XML node");
}
std::vector<const XML_Node*> xspecies = speciesData();
const XML_Node* xsp = xspecies[0];
XML_Node* aStandardState = 0;
if (xsp->hasChild("standardState")) {
aStandardState = &xsp->child("standardState");
} else {
throw CanteraError("MineralEQ3::initThermoXML",
"no standard state mode");
}
doublereal volVal = 0.0;
string smodel = (*aStandardState)["model"];
if (smodel != "constantVolume") {
throw CanteraError("MineralEQ3::initThermoXML",
"wrong standard state mode");
}
if (aStandardState->hasChild("V0_Pr_Tr")) {
XML_Node& aV = aStandardState->child("V0_Pr_Tr");
string Aunits = "";
double Afactor = toSI("cm3/gmol");
if (aV.hasAttrib("units")) {
Aunits = aV.attrib("units");
Afactor = toSI(Aunits);
}
volVal = ctml::getFloat(*aStandardState, "V0_Pr_Tr");
m_V0_pr_tr= volVal;
volVal *= Afactor;
m_speciesSize[0] = volVal;
} else {
throw CanteraError("MineralEQ3::initThermoXML",
"wrong standard state mode");
}
doublereal rho = molecularWeight(0) / volVal;
setDensity(rho);
const XML_Node& sThermo = xsp->child("thermo");
const XML_Node& MinEQ3node = sThermo.child("MinEQ3");
m_deltaG_formation_pr_tr =
ctml::getFloatDefaultUnits(MinEQ3node, "DG0_f_Pr_Tr", "cal/gmol", "actEnergy");
m_deltaH_formation_pr_tr =
ctml::getFloatDefaultUnits(MinEQ3node, "DH0_f_Pr_Tr", "cal/gmol", "actEnergy");
m_Entrop_pr_tr = ctml::getFloatDefaultUnits(MinEQ3node, "S0_Pr_Tr", "cal/gmol/K");
m_a = ctml::getFloatDefaultUnits(MinEQ3node, "a", "cal/gmol/K");
m_b = ctml::getFloatDefaultUnits(MinEQ3node, "b", "cal/gmol/K2");
m_c = ctml::getFloatDefaultUnits(MinEQ3node, "c", "cal-K/gmol");
convertDGFormation();
}
void MineralEQ3::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
// Find the Thermo XML node
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("HMWSoln::initThermoXML",
"no thermo XML node");
}
const XML_Node* xsp = speciesData()[0];
XML_Node* aStandardState = 0;
if (xsp->hasChild("standardState")) {
aStandardState = &xsp->child("standardState");
} else {
throw CanteraError("MineralEQ3::initThermoXML",
"no standard state mode");
}
doublereal volVal = 0.0;
if (aStandardState->attrib("model") != "constantVolume") {
throw CanteraError("MineralEQ3::initThermoXML",
"wrong standard state mode");
}
if (aStandardState->hasChild("V0_Pr_Tr")) {
XML_Node& aV = aStandardState->child("V0_Pr_Tr");
double Afactor = toSI("cm3/gmol");
if (aV.hasAttrib("units")) {
Afactor = toSI(aV.attrib("units"));
}
volVal = getFloat(*aStandardState, "V0_Pr_Tr");
m_V0_pr_tr= volVal;
volVal *= Afactor;
} else {
throw CanteraError("MineralEQ3::initThermoXML",
"wrong standard state mode");
}
setDensity(molecularWeight(0) / volVal);
const XML_Node& MinEQ3node = xsp->child("thermo").child("MinEQ3");
m_deltaG_formation_pr_tr =
getFloat(MinEQ3node, "DG0_f_Pr_Tr", "actEnergy") / actEnergyToSI("cal/gmol");
m_deltaH_formation_pr_tr =
getFloat(MinEQ3node, "DH0_f_Pr_Tr", "actEnergy") / actEnergyToSI("cal/gmol");
m_Entrop_pr_tr = getFloat(MinEQ3node, "S0_Pr_Tr", "toSI") / toSI("cal/gmol/K");
m_a = getFloat(MinEQ3node, "a", "toSI") / toSI("cal/gmol/K");
m_b = getFloat(MinEQ3node, "b", "toSI") / toSI("cal/gmol/K2");
m_c = getFloat(MinEQ3node, "c", "toSI") / toSI("cal-K/gmol");
convertDGFormation();
}
