void LatticeSolidPhase::initThermo()
{
size_t kk = 0;
size_t kstart = 0;
lkstart_.resize(m_lattice.size() + 1);
size_t loc = 0;
for (size_t n = 0; n < m_lattice.size(); n++) {
LatticePhase* lp = m_lattice[n];
vector_fp constArr(lp->nElements());
const vector_fp& aws = lp->atomicWeights();
for (size_t es = 0; es < lp->nElements(); es++) {
addElement(lp->elementName(es), aws[es], lp->atomicNumber(es),
lp->entropyElement298(es), lp->elementType(es));
}
kstart = kk;
for (size_t k = 0; k < lp->nSpecies(); k++) {
addSpecies(lp->species(k));
kk++;
}
// Add in the lattice stoichiometry constraint
if (n > 0) {
string econ = fmt::format("LC_{}_{}", n, id());
size_t m = addElement(econ, 0.0, 0, 0.0, CT_ELEM_TYPE_LATTICERATIO);
size_t mm = nElements();
size_t nsp0 = m_lattice[0]->nSpecies();
for (size_t k = 0; k < nsp0; k++) {
m_speciesComp[k * mm + m] = -theta_[0];
}
for (size_t k = 0; k < lp->nSpecies(); k++) {
size_t ks = kstart + k;
m_speciesComp[ks * mm + m] = theta_[n];
}
}
size_t nsp = m_lattice[n]->nSpecies();
lkstart_[n] = loc;
for (size_t k = 0; k < nsp; k++) {
m_x[loc] =m_lattice[n]->moleFraction(k) / (double) m_lattice.size();
loc++;
}
lkstart_[n+1] = loc;
}
setMoleFractions(m_x.data());
ThermoPhase::initThermo();
}
void LatticeSolidPhase::installSlavePhases(Cantera::XML_Node* phaseNode)
{
size_t kk = 0;
size_t kstart = 0;
m_speciesData.clear();
XML_Node& eosdata = phaseNode->child("thermo");
XML_Node& la = eosdata.child("LatticeArray");
std::vector<XML_Node*> lattices = la.getChildren("phase");
for (size_t n = 0; n < m_nlattice; n++) {
LatticePhase* lp = m_lattice[n];
size_t nsp = lp->nSpecies();
vector<doublereal> constArr(lp->nElements());
const vector_fp& aws = lp->atomicWeights();
for (size_t es = 0; es < lp->nElements(); es++) {
string esName = lp->elementName(es);
double wt = aws[es];
int an = lp->atomicNumber(es);
int e298 = lp->entropyElement298(es); //! @todo Why is this an int instead of a double?
int et = lp->elementType(es);
addElement(esName, wt, an, e298, et);
}
const std::vector<const XML_Node*> & spNode = lp->speciesData();
kstart = kk;
for (size_t k = 0; k < nsp; k++) {
std::string sname = lp->speciesName(k);
std::map<std::string, double> comp;
lp->getAtoms(k, DATA_PTR(constArr));
size_t nel = nElements();
vector_fp ecomp(nel, 0.0);
for (size_t m = 0; m < lp->nElements(); m++) {
if (constArr[m] != 0.0) {
std::string oldEname = lp->elementName(m);
size_t newIndex = elementIndex(oldEname);
if (newIndex == npos) {
throw CanteraError("LatticeSolidPhase::installSlavePhases",
"element not found");
}
ecomp[newIndex] = constArr[m];
}
}
double chrg = lp->charge(k);
double sz = lp->size(k);
addUniqueSpecies(sname, &ecomp[0], chrg, sz);
SpeciesThermoInterpType* stit = newSpeciesThermoInterpType(*spNode[k]);
stit->setIndex(kk);
stit->validate(spNode[k]->attrib("name"));
m_spthermo->install_STIT(stit);
m_speciesData.push_back(new XML_Node(*(spNode[k])));
kk++;
}
/*
* Add in the lattice stoichiometry constraint
*/
if (n > 0) {
string econ = "LC_";
econ += int2str(n);
econ += "_" + id();
size_t m = addElement(econ, 0.0, 0, 0.0, CT_ELEM_TYPE_LATTICERATIO);
size_t mm = nElements();
LatticePhase* lp0 = m_lattice[0];
size_t nsp0 = lp0->nSpecies();
for (size_t k = 0; k < nsp0; k++) {
m_speciesComp[k * mm + m] = -theta_[0];
}
for (size_t k = 0; k < nsp; k++) {
size_t ks = kstart + k;
m_speciesComp[ks * mm + m] = theta_[n];
}
}
}
}
