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[Thermo] Always add species using Species objects

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Deprecate the non-Species-based addSpecies and addUniqueSpecies
functions.
This commit is contained in:
Ray Speth 2015-04-18 16:19:00 -04:00
parent 2ca603838d
commit 96cf312ec6
4 changed files with 15 additions and 32 deletions
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4
include/cantera/thermo/Phase.h
View file

@ -763,6 +763,8 @@ public:
//! @see ignoreUndefinedElements addUndefinedElements throwUndefinedElements
virtual bool addSpecies(shared_ptr<Species> spec);
//! @deprecated Use AddSpecies(shared_ptr<Species> spec) instead. To be
//! removed after Cantera 2.2.
void addSpecies(const std::string& name, const doublereal* comp,
doublereal charge = 0.0, doublereal size = 1.0);
@ -774,6 +776,8 @@ public:
//! species.
//! @param charge Charge of the species. Defaults to zero.
//! @param size Size of the species (meters). Defaults to 1 meter.
//! @deprecated Use addSpecies(shared_ptr<Species> spec) instead. To be
//! removed after Cantera 2.2.
void addUniqueSpecies(const std::string& name, const doublereal* comp,
doublereal charge = 0.0,
doublereal size = 1.0);

14
src/thermo/FixedChemPotSSTP.cpp
View file

@ -84,18 +84,12 @@ FixedChemPotSSTP::FixedChemPotSSTP(const std::string& Ename, doublereal val) :
setName(pname);
setNDim(3);
addElement(Ename);
vector_fp ecomp(nElements(), 0.0);
ecomp[0] = 1.0;
double chrg = 0.0;
addUniqueSpecies(pname, &ecomp[0], chrg, 0.0);
double c[4];
c[0] = 298.15;
c[1] = val;
c[2] = 0.0;
c[3] = 0.0;
shared_ptr<Species> sp(new Species(pname, parseCompString(Ename + ":1.0")));
double c[4] = {298.15, val, 0.0, 0.0};
shared_ptr<SpeciesThermoInterpType> stit(
newSpeciesThermoInterpType("const_cp", 0.1, 1e30, OneAtm, c));
m_spthermo->install_STIT(0, stit);
sp->thermo = stit;
addSpecies(sp);
initThermo();
m_p0 = OneAtm;
m_tlast = 298.15;

23
src/thermo/LatticeSolidPhase.cpp
View file

@ -341,31 +341,10 @@ void LatticeSolidPhase::installSlavePhases(Cantera::XML_Node* phaseNode)
addElement(lp->elementName(es), aws[es], lp->atomicNumber(es),
lp->entropyElement298(es), lp->elementType(es));
}
const std::vector<const XML_Node*> & spNode = lp->speciesData();
kstart = kk;
for (size_t k = 0; k < lp->nSpecies(); k++) {
std::map<std::string, double> comp;
lp->getAtoms(k, DATA_PTR(constArr));
vector_fp ecomp(nElements(), 0.0);
for (size_t m = 0; m < lp->nElements(); m++) {
if (constArr[m] != 0.0) {
size_t newIndex = elementIndex(lp->elementName(m));
if (newIndex == npos) {
throw CanteraError("LatticeSolidPhase::installSlavePhases",
"element not found");
}
ecomp[newIndex] = constArr[m];
}
}
addUniqueSpecies(lp->speciesName(k), &ecomp[0], lp->charge(k),
lp->size(k));
shared_ptr<SpeciesThermoInterpType> stit(
newSpeciesThermoInterpType(spNode[k]->child("thermo")));
stit->validate(spNode[k]->attrib("name"));
m_spthermo->install_STIT(kk, stit);
m_speciesData.push_back(new XML_Node(*(spNode[k])));
addSpecies(lp->species(k));
kk++;
}
/*

6
src/thermo/Phase.cpp
View file

@ -926,6 +926,9 @@ bool Phase::addSpecies(shared_ptr<Species> spec) {
void Phase::addSpecies(const std::string& name_, const doublereal* comp,
doublereal charge_, doublereal size_)
{
warn_deprecated("Phase::addSpecies(string, double*, double, double)",
"Use AddSpecies(shared_ptr<Species> spec) instead. To be removed "
"after Cantera 2.2.");
compositionMap cmap;
for (size_t i = 0; i < nElements(); i++) {
if (comp[i]) {
@ -939,6 +942,9 @@ void Phase::addSpecies(const std::string& name_, const doublereal* comp,
void Phase::addUniqueSpecies(const std::string& name_, const doublereal* comp,
doublereal charge_, doublereal size_)
{
warn_deprecated("Phase::addUniqueSpecies",
"Use AddSpecies(shared_ptr<Species> spec) instead. To be removed "
"after Cantera 2.2.");
for (size_t k = 0; k < m_kk; k++) {
if (m_speciesNames[k] == name_) {
// We have found a match. Do some compatibility checks.