//! This utility routine decides whether a Cantera ThermoPhase needs
//! a constraint equation representing the charge neutrality of the
//! phase. It does this by searching for charged species. If it
//! finds one, and if the phase needs one, then it returns true.
static bool chargeNeutralityElement(const ThermoPhase* const tPhase)
{
int hasCharge = hasChargedSpecies(tPhase);
if (tPhase->chargeNeutralityNecessary() && hasCharge) {
return true;
}
return false;
}
size_t vcs_VolPhase::transferElementsFM(const ThermoPhase* const tPhase)
{
size_t nebase = tPhase->nElements();
size_t ne = nebase;
size_t ns = tPhase->nSpecies();
/*
* Decide whether we need an extra element constraint for charge
* neutrality of the phase
*/
bool cne = chargeNeutralityElement(tPhase);
if (cne) {
ChargeNeutralityElement = ne;
ne++;
}
/*
* Assign and malloc structures
*/
elemResize(ne);
if (ChargeNeutralityElement != npos) {
m_elementType[ChargeNeutralityElement] = VCS_ELEM_TYPE_CHARGENEUTRALITY;
}
size_t eFound = npos;
if (hasChargedSpecies(tPhase)) {
if (cne) {
/*
* We need a charge neutrality constraint.
* We also have an Electron Element. These are
* duplicates of each other. To avoid trouble with
* possible range error conflicts, sometimes we eliminate
* the Electron condition. Flag that condition for elimination
* by toggling the ElActive variable. If we find we need it
* later, we will retoggle ElActive to true.
*/
for (size_t eT = 0; eT < nebase; eT++) {
if (tPhase->elementName(eT) == "E") {
eFound = eT;
m_elementActive[eT] = 0;
m_elementType[eT] = VCS_ELEM_TYPE_ELECTRONCHARGE;
}
}
} else {
for (size_t eT = 0; eT < nebase; eT++) {
if (tPhase->elementName(eT) == "E") {
eFound = eT;
m_elementType[eT] = VCS_ELEM_TYPE_ELECTRONCHARGE;
}
}
}
if (eFound == npos) {
eFound = ne;
m_elementType[ne] = VCS_ELEM_TYPE_ELECTRONCHARGE;
m_elementActive[ne] = 0;
std::string ename = "E";
m_elementNames[ne] = ename;
ne++;
elemResize(ne);
}
}
m_formulaMatrix.resize(ns, ne, 0.0);
m_speciesUnknownType.resize(ns, VCS_SPECIES_TYPE_MOLNUM);
elemResize(ne);
size_t e = 0;
for (size_t eT = 0; eT < nebase; eT++) {
m_elementNames[e] = tPhase->elementName(eT);
m_elementType[e] = tPhase->elementType(eT);
e++;
}
if (cne) {
std::string pname = tPhase->id();
if (pname == "") {
std::stringstream sss;
sss << "phase" << VP_ID_;
pname = sss.str();
}
e = ChargeNeutralityElement;
m_elementNames[e] = "cn_" + pname;
}
for (size_t k = 0; k < ns; k++) {
e = 0;
for (size_t eT = 0; eT < nebase; eT++) {
m_formulaMatrix(k,e) = tPhase->nAtoms(k, eT);
e++;
}
if (eFound != npos) {
m_formulaMatrix(k,eFound) = - tPhase->charge(k);
}
}
if (cne) {
for (size_t k = 0; k < ns; k++) {
m_formulaMatrix(k,ChargeNeutralityElement) = tPhase->charge(k);
}
}
/*
* Here, we figure out what is the species types are
* The logic isn't set in stone, and is just for a particular type
* of problem that I'm solving first.
*/
if (ns == 1) {
if (tPhase->charge(0) != 0.0) {
m_speciesUnknownType[0] = VCS_SPECIES_TYPE_INTERFACIALVOLTAGE;
setPhiVarIndex(0);
}
}
return ne;
}
