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[Thermo] Allow instantiation of LatticePhase without XML

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This commit is contained in:
Ray Speth 2017-06-18 19:55:02 -04:00
parent 6bfd82e0be
commit d744bd9fb8
3 changed files with 23 additions and 40 deletions
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6
include/cantera/thermo/LatticePhase.h
View file

@ -602,10 +602,13 @@ public:
//@{
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
//! Set the density of lattice sites [kmol/m^3]
void setSiteDensity(double sitedens);
//! Set the equation of state parameters from the argument list
/*!
* @deprecated To be removed after Cantera 2.4.
* @internal
* Set equation of state parameters.
*
@ -617,6 +620,7 @@ public:
//! Get the equation of state parameters in a vector
/*!
* @deprecated To be removed after Cantera 2.4.
* @internal
*
* @param n number of parameters

51
src/thermo/LatticePhase.cpp
View file

@ -237,49 +237,18 @@ bool LatticePhase::addSpecies(shared_ptr<Species> spec)
m_g0_RT.push_back(0.0);
m_cp0_R.push_back(0.0);
m_s0_R.push_back(0.0);
m_speciesMolarVolume.push_back(0.0);
if (spec->extra.hasKey("molar_volume")) {
m_speciesMolarVolume.push_back(spec->extra["molar_volume"].asDouble());
} else {
m_speciesMolarVolume.push_back(1.0 / m_site_density);
}
}
return added;
}
void LatticePhase::initThermoXML(XML_Node& phaseNode, const std::string& id_)
void LatticePhase::setSiteDensity(double sitedens)
{
if (!id_.empty() && id_ != phaseNode.id()) {
throw CanteraError("LatticePhase::initThermoXML",
"ids don't match");
}
// Check on the thermo field. Must have:
// <thermo model="Lattice" />
if (phaseNode.hasChild("thermo")) {
XML_Node& thNode = phaseNode.child("thermo");
if (!ba::iequals(thNode["model"], "lattice")) {
throw CanteraError("LatticePhase::initThermoXML",
"Unknown thermo model: " + thNode["model"]);
}
} else {
throw CanteraError("LatticePhase::initThermoXML",
"Unspecified thermo model");
}
// Now go get the molar volumes. use the default if not found
XML_Node& speciesList = phaseNode.child("speciesArray");
XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"], &phaseNode.root());
for (size_t k = 0; k < m_kk; k++) {
m_speciesMolarVolume[k] = 1.0 / m_site_density;
XML_Node* s = speciesDB->findByAttr("name", speciesName(k));
if (!s) {
throw CanteraError(" LatticePhase::initThermoXML", "database problems");
}
XML_Node* ss = s->findByName("standardState");
if (ss && ss->findByName("molarVolume")) {
m_speciesMolarVolume[k] = getFloat(*ss, "molarVolume", "toSI");
}
}
// Call the base initThermo, which handles setting the initial state.
ThermoPhase::initThermoXML(phaseNode, id_);
m_site_density = sitedens;
}
void LatticePhase::_updateThermo() const
@ -297,12 +266,16 @@ void LatticePhase::_updateThermo() const
void LatticePhase::setParameters(int n, doublereal* const c)
{
warn_deprecated("LatticePhase::setParameters",
"To be removed after Cantera 2.4.");
m_site_density = c[0];
setMolarDensity(m_site_density);
}
void LatticePhase::getParameters(int& n, doublereal* const c) const
{
warn_deprecated("LatticePhase::getParameters",
"To be removed after Cantera 2.4.");
c[0] = molarDensity();
n = 1;
}
@ -310,7 +283,7 @@ void LatticePhase::getParameters(int& n, doublereal* const c) const
void LatticePhase::setParametersFromXML(const XML_Node& eosdata)
{
eosdata._require("model", "Lattice");
m_site_density = getFloat(eosdata, "site_density", "toSI");
setSiteDensity(getFloat(eosdata, "site_density", "toSI"));
}
}

6
src/thermo/Species.cpp
View file

@ -60,6 +60,12 @@ shared_ptr<Species> newSpecies(const XML_Node& species_node)
s->extra["electrolyte_species_type"] = species_node.child("electrolyteSpeciesType").value();
}
// Extra data optionally used by LatticePhase
const XML_Node* stdstate = species_node.findByName("standardState");
if (stdstate && stdstate->findByName("molarVolume")) {
s->extra["molar_volume"] = getFloat(*stdstate, "molarVolume", "toSI");
}
return s;
}