ThermoPhase* newPhase(XML_Node& xmlphase)
{
string model = xmlphase.child("thermo")["model"];
ThermoPhase* t = newThermoPhase(model);
if (model == "singing cows") {
throw CanteraError("ThermoPhase::newPhase", "Cows don't sing");
} else if (model == "HMW") {
HMWSoln* p = dynamic_cast<HMWSoln*>(t);
p->constructPhaseXML(xmlphase,"");
} else if (model == "IonsFromNeutralMolecule") {
IonsFromNeutralVPSSTP* p = dynamic_cast<IonsFromNeutralVPSSTP*>(t);
p->constructPhaseXML(xmlphase,"");
} else {
importPhase(xmlphase, t);
}
return t;
}
/*
* Create a new ThermoPhase object and initializes it according to
* the XML tree database. This routine first looks up the
* identity of the model for the solution thermodynamics in the
* model attribute of the thermo child of the xml phase
* node. Then, it does a string lookup on the model to figure out
* what ThermoPhase derived class is assigned. It creates a new
* instance of that class, and then calls importPhase() to
* populate that class with the correct parameters from the XML
* tree.
*/
ThermoPhase* newPhase(XML_Node& xmlphase) {
const XML_Node& th = xmlphase.child("thermo");
string model = th["model"];
ThermoPhase* t = newThermoPhase(model);
if (model == "singing cows") {
throw CanteraError(" newPhase", "Cows don't sing");
}
#ifdef WITH_ELECTROLYTES
else if (model == "HMW") {
HMWSoln* p = dynamic_cast<HMWSoln*>(t);
p->constructPhaseXML(xmlphase,"");
}
#endif
#ifdef WITH_IDEAL_SOLUTIONS
else if (model == "IonsFromNeutralMolecule") {
IonsFromNeutralVPSSTP* p = dynamic_cast<IonsFromNeutralVPSSTP*>(t);
p->constructPhaseXML(xmlphase,"");
}
#endif
else {
importPhase(xmlphase, t);
}
return t;
}
TEST(IonsFromNeutralConstructor, fromScratch)
{
auto neutral = make_shared<MargulesVPSSTP>();
auto sKCl = make_shomate_species("KCl(L)", "K:1 Cl:1", kcl_shomate_coeffs);
neutral->addSpecies(sKCl);
std::unique_ptr<PDSS_ConstVol> ssKCl(new PDSS_ConstVol());
ssKCl->setMolarVolume(0.03757);
neutral->installPDSS(0, std::move(ssKCl));
neutral->initThermo();
IonsFromNeutralVPSSTP p;
p.setNeutralMoleculePhase(neutral);
auto sKp = make_shared<Species>("K+", parseCompString("K:1"), 1);
auto sClm = make_shared<Species>("Cl-", parseCompString("Cl:1"), -1);
sClm->extra["special_species"] = true;
p.addSpecies(sKp);
p.addSpecies(sClm);
std::unique_ptr<PDSS_IonsFromNeutral> ssKp(new PDSS_IonsFromNeutral());
std::unique_ptr<PDSS_IonsFromNeutral> ssClm(new PDSS_IonsFromNeutral());
ssKp->setNeutralSpeciesMultiplier("KCl(L)", 1.2);
ssClm->setNeutralSpeciesMultiplier("KCl(L)", 1.5);
ssClm->setSpecialSpecies();
p.installPDSS(0, std::move(ssKp));
p.installPDSS(1, std::move(ssClm));
p.initThermo();
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 -- same as XML test
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);
}