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Changed the format of the xml file so that you only need

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2 of the 3 fields:
 DG0, DH0, and S0.

The third field is calculated consistently wrt the first two fields.
This commit is contained in:
Harry Moffat
2010-04-21 18:05:44 +00:00
parent df275cdddf
commit 350988be37
1 changed files with 55 additions and 19 deletions
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74
Cantera/src/thermo/PDSS_HKFT.cpp
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@@ -621,10 +621,10 @@ namespace Cantera {
void PDSS_HKFT::constructPDSSXML(VPStandardStateTP *tp, int spindex,
const XML_Node& speciesNode,
const XML_Node& phaseNode, bool spInstalled) {
//PDSS::initThermo();
// m_p0 = OneAtm;
int hasDGO = 0;
int hasSO = 0;
int hasDHO = 0;
if (!spInstalled) {
throw CanteraError("PDSS_HKFT::constructPDSSXML", "spInstalled false not handled");
}
@@ -666,22 +666,25 @@ namespace Cantera {
if (hh->hasChild("DG0_f_Pr_Tr")) {
doublereal val = getFloat(*hh, "DG0_f_Pr_Tr");
m_deltaG_formation_tr_pr = val;
hasDGO = 1;
} else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DG0_f_Pr_Tr field");
// throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DG0_f_Pr_Tr field");
}
if (hh->hasChild("DH0_f_Pr_Tr")) {
doublereal val = getFloat(*hh, "DH0_f_Pr_Tr");
m_deltaH_formation_tr_pr = val;
hasDHO = 1;
} else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DH0_f_Pr_Tr field");
// throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DH0_f_Pr_Tr field");
}
if (hh->hasChild("S0_Pr_Tr")) {
doublereal val = getFloat(*hh, "S0_Pr_Tr");
m_Entrop_tr_pr= val;
hasSO = 1;
} else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing S0_Pr_Tr field");
// throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing S0_Pr_Tr field");
}
const XML_Node *ss = speciesNode.findByName("standardState");
@@ -720,24 +723,57 @@ namespace Cantera {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a4 field");
}
if (ss->hasChild("c1")) {
if (ss->hasChild("c1")) {
doublereal val = getFloat(*ss, "c1");
m_c1 = val;
} else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c1 field");
}
if (ss->hasChild("c2")) {
} else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c1 field");
}
if (ss->hasChild("c2")) {
doublereal val = getFloat(*ss, "c2");
m_c2 = val;
} else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c2 field");
}
if (ss->hasChild("omega_Pr_Tr")) {
} else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c2 field");
}
if (ss->hasChild("omega_Pr_Tr")) {
doublereal val = getFloat(*ss, "omega_Pr_Tr");
m_omega_pr_tr = val;
} else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing omega_Pr_Tr field");
}
} else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing omega_Pr_Tr field");
}
int isum = hasDGO + hasDHO + hasSO;
if (isum < 2) {
throw CanteraError("PDSS_HKFT::constructPDSSXML",
"Missing 2 or more of DG0_f_Pr_Tr, DH0_f_Pr_Tr, or S0_f_Pr_Tr fields. "
"Need to supply at least two of these fields");
}
// Ok, if we are missing one, then we construct its value from the other two.
// This code has been internally verified.
if (hasDHO == 0) {
m_charge_j = m_tp->charge(m_spindex);
convertDGFormation();
doublereal Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * 1.0E3 * 4.184);
m_deltaH_formation_tr_pr = Hcalc / (1.0E3 * 4.184);
}
if (hasDGO == 0) {
doublereal DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184;
m_Mu0_tr_pr = DHjmol - 298.15 * (m_Entrop_tr_pr * 1.0E3 * 4.184);
m_deltaG_formation_tr_pr = m_Mu0_tr_pr / (1.0E3 * 4.184);
double tmp = m_Mu0_tr_pr;
m_charge_j = m_tp->charge(m_spindex);
convertDGFormation();
double totalSum = m_Mu0_tr_pr - tmp;
m_Mu0_tr_pr = tmp;
m_deltaG_formation_tr_pr = (m_Mu0_tr_pr - totalSum)/ (1.0E3 * 4.184);
}
if (hasSO == 0) {
m_charge_j = m_tp->charge(m_spindex);
convertDGFormation();
doublereal DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184;
m_Entrop_tr_pr = (DHjmol - m_Mu0_tr_pr) / (298.15 * 1.0E3 * 4.184);
}
}