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This commit is contained in:
Dave Goodwin 2006-05-26 22:53:01 +00:00
parent 0db629dcd9
commit 08ebf5f9a8
2 changed files with 39 additions and 1 deletions
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33
Cantera/src/LatticeSolidPhase.cpp
View file

@ -94,6 +94,36 @@ namespace Cantera {
m_cp0_R.resize(leng);
m_s0_R.resize(leng);
setMolarDensity(m_molar_density);
const vector<string>& spnames = speciesNames();
int n, k, kl, namesize;
int nl = m_sitedens.size();
string s;
m_lattice.resize(m_kk,-1);
vector_fp conc(m_kk, 0.0);
compositionMap xx;
for (n = 0; n < nl; n++) {
for (k = 0; k < m_kk; k++) {
xx[speciesName(k)] = -1.0;
}
parseCompString(m_sp[n], xx);
for (k = 0; k < m_kk; k++) {
if (xx[speciesName(k)] != -1.0) {
conc[k] = m_sitedens[n]*xx[speciesName(k)];
m_lattice[k] = n;
}
}
}
for (k = 0; k < m_kk; k++) {
if (m_lattice[k] == -1) {
throw CanteraError("LatticeSolidPhase::"
"setParametersFromXML","Species "+speciesName(k)
+" not a member of any lattice.");
}
}
setMoleFractions(DATA_PTR(conc));
}
@ -125,10 +155,13 @@ namespace Cantera {
doublereal site_density;
string vacancy;
doublereal sum = 0.0;
string s;
for (n = 0; n < nl; n++) {
XML_Node& i = *lattices[n];
site_density = getFloat(i, "site_density", "-");
vacancy = getString(i, "vacancy_species");
s = getString(i, "species");
m_sp.push_back(s);
m_vac.push_back(vacancy);
m_sitedens.push_back(site_density);
sum += site_density;

7
Cantera/src/LatticeSolidPhase.h
View file

@ -96,6 +96,10 @@ namespace Cantera {
// new methods defined here
double latticeMoleFraction(int k) {
return moleFraction(k)*molarDensity()/m_sitedens[m_lattice[k]];
}
const array_fp& enthalpy_RT() const {
_updateThermo();
return m_h0_RT;
@ -144,7 +148,8 @@ namespace Cantera {
vector<string> m_vac;
vector_fp m_sitedens;
doublereal m_molar_density;
vector<int> m_lattice;
vector<string> m_sp;
private:
void _updateThermo() const;