void LatticeSolidPhase::setParametersFromXML(const XML_Node& eosdata)
{
eosdata._require("model","LatticeSolid");
XML_Node& la = eosdata.child("LatticeArray");
std::vector<XML_Node*> lattices = la.getChildren("phase");
size_t nl = lattices.size();
m_nlattice = nl;
for (size_t n = 0; n < nl; n++) {
XML_Node& i = *lattices[n];
m_lattice.push_back((LatticePhase*)newPhase(i));
}
std::vector<string> pnam;
std::vector<string> pval;
XML_Node& ls = eosdata.child("LatticeStoichiometry");
int np = ctml::getPairs(ls, pnam, pval);
theta_.resize(nl);
for (int i = 0; i < np; i++) {
double val = fpValueCheck(pval[i]);
bool found = false;
for (size_t j = 0; j < nl; j++) {
ThermoPhase& tp = *(m_lattice[j]);
string idj = tp.id();
if (idj == pnam[i]) {
theta_[j] = val;
found = true;
break;
}
}
if (!found) {
throw CanteraError("", "not found");
}
}
}
TEST_F(FixedChemPotSstpConstructorTest, fromXML)
{
std::unique_ptr<ThermoPhase> p(newPhase("../data/LiFixed.xml"));
ASSERT_EQ((int) p->nSpecies(), 1);
double mu;
p->getChemPotentials(&mu);
ASSERT_DOUBLE_EQ(-2.3e7, mu);
}
ThermoPhase* newPhase(const std::string& infile, std::string id)
{
XML_Node* root = get_XML_File(infile);
if (id == "-") {
id = "";
}
XML_Node* xphase = get_XML_NameID("phase", "#"+id, root);
if (!xphase) {
throw CanteraError("newPhase",
"Couldn't find phase named \"" + id + "\" in file, " + infile);
}
return newPhase(*xphase);
}
void LatticeSolidPhase::setParametersFromXML(const XML_Node& eosdata) {
eosdata._require("model","LatticeSolid");
XML_Node& la = eosdata.child("LatticeArray");
vector<XML_Node*> lattices;
la.getChildren("phase",lattices);
int n;
int nl = lattices.size();
m_nlattice = nl;
for (n = 0; n < nl; n++) {
XML_Node& i = *lattices[n];
m_lattice.push_back((LatticePhase*)newPhase(i));
}
}
ThermoPhase* newPhase(std::string infile, std::string id) {
XML_Node* root = get_XML_File(infile);
if (id == "-") id = "";
XML_Node* xphase = get_XML_NameID("phase", std::string("#")+id, root);
if (!xphase) {
throw CanteraError("newPhase",
"Couldn't find phase named \"" + id + "\" in file, " + infile);
}
if (xphase)
return newPhase(*xphase);
else
return (ThermoPhase *) 0;
}
TEST(IonsFromNeutralConstructor, fromXML)
{
std::unique_ptr<ThermoPhase> p(newPhase("../data/mock_ion.xml",
"mock_ion_phase"));
ASSERT_EQ((int) p->nSpecies(), 2);
p->setState_TPX(500, 2e5, "K+:0.1, Cl-:0.1");
vector_fp mu(p->nSpecies());
p->getChemPotentials(mu.data());
// Values for regression testing only -- no reference values known for comparison
EXPECT_NEAR(p->density(), 1984.3225978174073, 1e-6);
EXPECT_NEAR(p->enthalpy_mass(), -8035317241137.971, 1e-1);
EXPECT_NEAR(mu[0], -4.66404010e+08, 1e1);
EXPECT_NEAR(mu[1], -2.88157298e+06, 1e-1);
}
// The actual code is put into a function that
// can be called from the main program.
void simple_demo() {
// Create a new phase
ThermoPhase* gas = newPhase("h2o2.cti","ohmech");
// Set its state by specifying T (500 K) P (2 atm) and the mole
// fractions. Note that the mole fractions do not need to sum to
// 1.0 - they will be normalized internally. Also, the values for
// any unspecified species will be set to zero.
gas->setState_TPX(500.0, 2.0*OneAtm, "H2O:1.0, H2:8.0, AR:1.0");
// Print a summary report of the state of the gas
cout << report(*gas) << endl;
// Clean up
delete gas;
}
TestThermoMethods() {
thermo.reset(newPhase("h2o2.xml"));
}
void initializeTestPhaseWithXML(const std::string & filename)
{
test_phase.reset(newPhase(filename));
}
TEST_F(ChemkinConversionTest, ValidConversion) {
copyInputFile("pdep-test.inp");
ck2cti("pdep-test.inp");
std::unique_ptr<ThermoPhase> p(newPhase("pdep-test.cti"));
ASSERT_GT(p->temperature(), 0.0);
}
TEST_F(CtiConversionTest, ImplicitConversion) {
p1.reset(newPhase("../data/air-no-reactions.xml"));
p2.reset(newPhase("../data/air-no-reactions.cti"));
compare();
}
