void MixtureFugacityTP::setStateFromXML(const XML_Node& state)
{
int doTP = 0;
string comp = ctml::getChildValue(state,"moleFractions");
if (comp != "") {
// not overloaded in current object -> phase state is not calculated.
setMoleFractionsByName(comp);
doTP = 1;
} else {
comp = ctml::getChildValue(state,"massFractions");
if (comp != "") {
// not overloaded in current object -> phase state is not calculated.
setMassFractionsByName(comp);
doTP = 1;
}
}
double t = temperature();
if (state.hasChild("temperature")) {
t = ctml::getFloat(state, "temperature", "temperature");
doTP = 1;
}
if (state.hasChild("pressure")) {
double p = ctml::getFloat(state, "pressure", "pressure");
setState_TP(t, p);
} else if (state.hasChild("density")) {
double rho = ctml::getFloat(state, "density", "density");
setState_TR(t, rho);
} else if (doTP) {
double rho = Phase::density();
setState_TR(t, rho);
}
}
void Phase::setMoleFractionsByName(const std::string& x)
{
size_t kk = nSpecies();
compositionMap xx;
for (size_t k = 0; k < kk; k++) {
xx[speciesName(k)] = -1.0;
}
parseCompString(x, xx);
setMoleFractionsByName(xx);
}
void Phase::setMoleFractionsByName(const std::string& x) {
compositionMap xx;
int kk = nSpecies();
for (int k = 0; k < kk; k++) {
xx[speciesName(k)] = -1.0;
}
parseCompString(x, xx);
setMoleFractionsByName(xx);
//int kk = nSpecies();
//vector_fp mf(kk);
//for (int k = 0; k < kk; k++) {
// mf[k] = xx[speciesName(k)];
//}
//setMoleFractions(mf.begin());
}
TEST(LatticeSolidPhase, fromScratch)
{
auto base = make_shared<StoichSubstance>();
base->setName("Li7Si3(S)");
base->setDensity(1390.0);
auto sLi7Si3 = make_shomate2_species("Li7Si3(S)", "Li:7 Si:3", li7si3_shomate_coeffs);
base->addSpecies(sLi7Si3);
base->initThermo();
auto interstital = make_shared<LatticePhase>();
interstital->setName("Li7Si3_Interstitial");
auto sLii = make_const_cp_species("Li(i)", "Li:1", 298.15, 0, 2e4, 2e4);
auto sVac = make_const_cp_species("V(i)", "", 298.15, 8.98e4, 0, 0);
sLii->extra["molar_volume"] = 0.2;
interstital->setSiteDensity(10.46344);
interstital->addSpecies(sLii);
interstital->addSpecies(sVac);
interstital->initThermo();
interstital->setMoleFractionsByName("Li(i):0.01 V(i):0.99");
LatticeSolidPhase p;
p.addLattice(base);
p.addLattice(interstital);
p.setLatticeStoichiometry(parseCompString("Li7Si3(S):1.0 Li7Si3_Interstitial:1.0"));
p.initThermo();
p.setState_TP(725, 10 * OneAtm);
// Regression test based on modified version of Li7Si3_ls.xml
EXPECT_NEAR(p.enthalpy_mass(), -2077821.9295456698, 1e-6);
double mu_ref[] = {-4.62717474e+08, -4.64248485e+07, 1.16370186e+05};
double vol_ref[] = {0.09557086, 0.2, 0.09557086};
vector_fp mu(p.nSpecies());
vector_fp vol(p.nSpecies());
p.getChemPotentials(mu.data());
p.getPartialMolarVolumes(vol.data());
for (size_t k = 0; k < p.nSpecies(); k++) {
EXPECT_NEAR(mu[k], mu_ref[k], 1e-7*fabs(mu_ref[k]));
EXPECT_NEAR(vol[k], vol_ref[k], 1e-7);
}
}
void ThermoPhase::setStateFromXML(const XML_Node& state)
{
string comp = getChildValue(state,"moleFractions");
if (comp != "") {
setMoleFractionsByName(comp);
} else {
comp = getChildValue(state,"massFractions");
if (comp != "") {
setMassFractionsByName(comp);
}
}
if (state.hasChild("temperature")) {
double t = getFloat(state, "temperature", "temperature");
setTemperature(t);
}
if (state.hasChild("pressure")) {
double p = getFloat(state, "pressure", "pressure");
setPressure(p);
}
if (state.hasChild("density")) {
double rho = getFloat(state, "density", "density");
setDensity(rho);
}
}
void Phase::setState_TRX(doublereal t, doublereal dens, const compositionMap& x)
{
setMoleFractionsByName(x);
setTemperature(t);
setDensity(dens);
}
void Phase::setMoleFractionsByName(const std::string& x)
{
setMoleFractionsByName(parseCompString(x));
}
void ThermoPhase::setState_RPX(doublereal rho, doublereal p, const std::string& x)
{
setMoleFractionsByName(x);
setState_RP(rho,p);
}
void ThermoPhase::setState_RPX(doublereal rho, doublereal p, const compositionMap& x)
{
setMoleFractionsByName(x);
setState_RP(rho,p);
}
void ThermoPhase::setState_TPX(doublereal t, doublereal p, const std::string& x)
{
setMoleFractionsByName(x);
setState_TP(t,p);
}
void Phase::setMoleFractionsByName(const std::string& x)
{
compositionMap c = parseCompString(x, speciesNames());
setMoleFractionsByName(c);
}
