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[Thermo] Miscellaneous cleanup of ThermoFactory

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This commit is contained in:
Ray Speth 2014-03-28 23:13:11 +00:00
parent 3530050dc4
commit 14fe11d661
1 changed files with 60 additions and 155 deletions
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215
src/thermo/ThermoFactory.cpp
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@ -2,7 +2,6 @@
* @file ThermoFactory.cpp
* Definitions for the factory class that can create known %ThermoPhase objects
* (see \ref thermoprops and class \link Cantera::ThermoFactory ThermoFactory\endlink).
*
*/
// Copyright 2001 California Institute of Technology
@ -63,10 +62,10 @@ namespace Cantera
ThermoFactory* ThermoFactory::s_factory = 0;
mutex_t ThermoFactory::thermo_mutex;
//! Define the number of %ThermoPhase types for use in this factory routine
//! Define the number of ThermoPhase types for use in this factory routine
static int ntypes = 27;
//! Define the string name of the %ThermoPhase types that are handled by this factory routine
//! Define the string name of the ThermoPhase types that are handled by this factory routine
static string _types[] = {"IdealGas", "Incompressible",
"Surface", "Edge", "Metal", "StoichSubstance",
"PureFluid", "LatticeSolid", "Lattice",
@ -78,7 +77,7 @@ static string _types[] = {"IdealGas", "Incompressible",
"RedlichKwongMFTP", "MaskellSolidSolnPhase"
};
//! Define the integer id of the %ThermoPhase types that are handled by this factory routine
//! Define the integer id of the ThermoPhase types that are handled by this factory routine
static int _itypes[] = {cIdealGas, cIncompressible,
cSurf, cEdge, cMetal, cStoichSubstance,
cPureFluid, cLatticeSolid, cLattice,
@ -92,137 +91,82 @@ static int _itypes[] = {cIdealGas, cIncompressible,
ThermoPhase* ThermoFactory::newThermoPhase(const std::string& model)
{
int ieos=-1;
for (int n = 0; n < ntypes; n++) {
if (model == _types[n]) {
ieos = _itypes[n];
break;
}
}
ThermoPhase* th=0;
switch (ieos) {
case cIdealGas:
th = new IdealGasPhase;
break;
return new IdealGasPhase;
case cIncompressible:
th = new ConstDensityThermo;
break;
return new ConstDensityThermo;
case cSurf:
th = new SurfPhase;
break;
return new SurfPhase;
case cEdge:
th = new EdgePhase;
break;
return new EdgePhase;
case cIdealSolidSolnPhase:
th = new IdealSolidSolnPhase();
break;
return new IdealSolidSolnPhase();
case cMargulesVPSSTP:
th = new MargulesVPSSTP();
break;
return new MargulesVPSSTP();
case cRedlichKisterVPSSTP:
th = new RedlichKisterVPSSTP();
break;
return new RedlichKisterVPSSTP();
case cMolarityIonicVPSSTP:
th = new MolarityIonicVPSSTP();
break;
return new MolarityIonicVPSSTP();
case cPhaseCombo_Interaction:
th = new PhaseCombo_Interaction();
break;
return new PhaseCombo_Interaction();
case cIonsFromNeutral:
th = new IonsFromNeutralVPSSTP();
break;
return new IonsFromNeutralVPSSTP();
case cMetal:
th = new MetalPhase;
break;
return new MetalPhase;
case cStoichSubstance:
#ifdef USE_SSTP
th = new StoichSubstanceSSTP;
return new StoichSubstanceSSTP;
#else
th = new StoichSubstance;
return new StoichSubstance;
#endif
break;
case cFixedChemPot:
th = new FixedChemPotSSTP;
break;
return new FixedChemPotSSTP;
case cMineralEQ3:
th = new MineralEQ3();
break;
return new MineralEQ3();
case cMetalSHEelectrons:
th = new MetalSHEelectrons();
break;
return new MetalSHEelectrons();
case cLatticeSolid:
th = new LatticeSolidPhase;
break;
return new LatticeSolidPhase;
case cLattice:
th = new LatticePhase;
break;
return new LatticePhase;
case cPureFluid:
th = new PureFluidPhase;
break;
return new PureFluidPhase;
case cRedlichKwongMFTP:
th = new RedlichKwongMFTP;
break;
return new RedlichKwongMFTP;
case cHMW:
th = new HMWSoln;
break;
return new HMWSoln;
case cDebyeHuckel:
th = new DebyeHuckel;
break;
return new DebyeHuckel;
case cIdealMolalSoln:
th = new IdealMolalSoln;
break;
return new IdealMolalSoln;
case cVPSS_IdealGas:
th = new IdealSolnGasVPSS;
break;
return new IdealSolnGasVPSS;
case cIdealSolnGasVPSS_iscv:
th = new IdealSolnGasVPSS;
break;
return new IdealSolnGasVPSS;
case cMaskellSolidSolnPhase:
th = new MaskellSolidSolnPhase;
break;
return new MaskellSolidSolnPhase;
default:
throw UnknownThermoPhaseModel("ThermoFactory::newThermoPhase",
model);
throw UnknownThermoPhaseModel("ThermoFactory::newThermoPhase", model);
}
return th;
}
std::string eosTypeString(int ieos, int length)
{
std::string ss = "UnknownPhaseType";
// bool found = false;
for (int n = 0; n < ntypes; n++) {
for (int n = 0; n < ntypes; n++) {
if (_itypes[n] == ieos) {
ss = _types[n];
//found = true;
return _types[n];
}
}
return ss;
@ -230,8 +174,7 @@ std::string eosTypeString(int ieos, int length)
ThermoPhase* newPhase(XML_Node& xmlphase)
{
const XML_Node& th = xmlphase.child("thermo");
string model = th["model"];
string model = xmlphase.child("thermo")["model"];
ThermoPhase* t = newThermoPhase(model);
if (model == "singing cows") {
throw CanteraError("ThermoPhase::newPhase", "Cows don't sing");
@ -244,8 +187,6 @@ ThermoPhase* newPhase(XML_Node& xmlphase)
} else {
importPhase(xmlphase, t);
}
//return t;
//importPhase(xmlphase, t);
return t;
}
@ -255,16 +196,12 @@ ThermoPhase* newPhase(const std::string& infile, std::string id)
if (id == "-") {
id = "";
}
XML_Node* xphase = get_XML_NameID("phase", std::string("#")+id, root);
XML_Node* xphase = get_XML_NameID("phase", "#"+id, root);
if (!xphase) {
throw CanteraError("newPhase",
"Couldn't find phase named \"" + id + "\" in file, " + infile);
}
if (xphase) {
return newPhase(*xphase);
} else {
return (ThermoPhase*) 0;
}
return newPhase(*xphase);
}
//====================================================================================================================
@ -287,13 +224,9 @@ static void formSpeciesXMLNodeList(std::vector<XML_Node*> &spDataNodeList,
const std::vector<XML_Node*> spArray_dbases,
const vector_int sprule)
{
// used to check that each species is declared only once
std::map<std::string, bool> declared;
size_t nSpecies = 0;
bool skip;
for (size_t jsp = 0; jsp < spArray_dbases.size(); jsp++) {
const XML_Node& speciesArray = *spArray_names[jsp];
@ -326,13 +259,9 @@ static void formSpeciesXMLNodeList(std::vector<XML_Node*> &spDataNodeList,
}
if (!skip) {
declared[stemp] = true;
nSpecies++;
spNamesList.resize(nSpecies);
spDataNodeList.resize(nSpecies, 0);
spRuleList.resize(nSpecies, 0);
spNamesList[nSpecies-1] = stemp;
spDataNodeList[nSpecies-1] = allsp[nn];
spRuleList[nSpecies-1] = sprule[jsp];
spNamesList.push_back(stemp);
spDataNodeList.push_back(allsp[nn]);
spRuleList.push_back(sprule[jsp]);
}
}
} else if (nsp == 1 && spnames[0] == "unique") {
@ -348,13 +277,9 @@ static void formSpeciesXMLNodeList(std::vector<XML_Node*> &spDataNodeList,
}
if (!skip) {
declared[stemp] = true;
nSpecies++;
spNamesList.resize(nSpecies);
spDataNodeList.resize(nSpecies, 0);
spRuleList.resize(nSpecies, 0);
spNamesList[nSpecies-1] = stemp;
spDataNodeList[nSpecies-1] = allsp[nn];
spRuleList[nSpecies-1] = sprule[jsp];
spNamesList.push_back(stemp);
spDataNodeList.push_back(allsp[nn]);
spRuleList.push_back(sprule[jsp]);
}
}
} else {
@ -365,7 +290,7 @@ static void formSpeciesXMLNodeList(std::vector<XML_Node*> &spDataNodeList,
}
for (size_t k = 0; k < nsp; k++) {
string stemp = spnames[k];
skip = false;
bool skip = false;
if (declared[stemp]) {
if (sprule[jsp] >= 10) {
skip = true;
@ -382,14 +307,9 @@ static void formSpeciesXMLNodeList(std::vector<XML_Node*> &spDataNodeList,
throw CanteraError("importPhase","no data for species, \""
+ stemp + "\"");
}
XML_Node* s = iter->second;
nSpecies++;
spNamesList.resize(nSpecies);
spDataNodeList.resize(nSpecies, 0);
spRuleList.resize(nSpecies, 0);
spNamesList[nSpecies-1] = stemp;
spDataNodeList[nSpecies-1] = s;
spRuleList[nSpecies-1] = sprule[jsp];
spNamesList.push_back(stemp);
spDataNodeList.push_back(iter->second);
spRuleList.push_back(sprule[jsp]);
}
}
}
@ -399,9 +319,7 @@ static void formSpeciesXMLNodeList(std::vector<XML_Node*> &spDataNodeList,
bool importPhase(XML_Node& phase, ThermoPhase* th,
SpeciesThermoFactory* spfactory)
{
// Check the the supplied XML node in fact represents a
// phase.
// Check the the supplied XML node in fact represents a phase.
if (phase.name() != "phase") {
throw CanteraError("importPhase",
"Current const XML_Node named, " + phase.name() +
@ -419,8 +337,7 @@ bool importPhase(XML_Node& phase, ThermoPhase* th,
phaseNode_XML.clear();
phase.copy(&phaseNode_XML);
// set the id attribute of the phase to the 'id' attribute
// in the XML tree.
// set the id attribute of the phase to the 'id' attribute in the XML tree.
th->setID(phase.id());
th->setName(phase.id());
@ -458,8 +375,7 @@ bool importPhase(XML_Node& phase, ThermoPhase* th,
}
}
// if no species thermo factory was supplied,
// use the default one.
// if no species thermo factory was supplied, use the default one.
if (!spfactory) {
spfactory = SpeciesThermoFactory::factory();
}
@ -478,7 +394,6 @@ bool importPhase(XML_Node& phase, ThermoPhase* th,
* sources. For each one, a speciesArray element must be
* present.
***************************************************************/
XML_Node* db = 0;
vector<XML_Node*> sparrays;
phase.getChildren("speciesArray", sparrays);
if (ssConvention != cSS_CONVENTION_SLAVE) {
@ -501,16 +416,14 @@ bool importPhase(XML_Node& phase, ThermoPhase* th,
//
// <skip element="undeclared">
//
// then set sprule[jsp] to 1, so
// that any species with an undeclared element will be
// quietly skipped when importing species.
// Additionally, if the skip node has the following attribute:
// then set sprule[jsp] to 1, so that any species with an undeclared
// element will be quietly skipped when importing species. Additionally,
// if the skip node has the following attribute:
//
// <skip species="duplicate">
//
// then duplicate species names will not cause Cantera to
// throw an exception. Instead, the duplicate entry will
// be discarded.
// then duplicate species names will not cause Cantera to throw an
// exception. Instead, the duplicate entry will be discarded.
if (speciesArray.hasChild("skip")) {
const XML_Node& sk = speciesArray.child("skip");
string eskip = sk["element"];
@ -523,14 +436,12 @@ bool importPhase(XML_Node& phase, ThermoPhase* th,
}
}
string fname, idstr;
// Get a pointer to the node containing the species
// definitions for the species declared in this
// speciesArray element. This may be in the local file
// containing the phase element, or may be in another
// file.
db = get_XML_Node(speciesArray["datasrc"], &phase.root());
XML_Node* db = get_XML_Node(speciesArray["datasrc"], &phase.root());
if (db == 0) {
throw CanteraError("importPhase()",
" Can not find XML node for species database: "
@ -551,10 +462,6 @@ bool importPhase(XML_Node& phase, ThermoPhase* th,
formSpeciesXMLNodeList(spDataNodeList, spNamesList, spRuleList,
sparrays, dbases, sprule);
// If the phase has a species thermo manager already installed,
// delete it since we are adding new species.
//delete &th->speciesThermo();
// Decide whether the the phase has a variable pressure ss or not
SpeciesThermo* spth = 0;
VPSSMgr* vp_spth = 0;
@ -634,10 +541,9 @@ bool installSpecies(size_t k, const XML_Node& s, thermo_t& th,
map<string,string> comp;
getMap(a, comp);
// check that all elements in the species
// exist in 'p'. If rule != 0, quietly skip
// this species if some elements are undeclared;
// otherwise, throw an exception
// check that all elements in the species exist in 'p'. If rule != 0,
// quietly skip this species if some elements are undeclared; otherwise,
// throw an exception
map<string,string>::const_iterator _b = comp.begin();
for (; _b != comp.end(); ++_b) {
if (th.elementIndex(_b->first) == npos) {
@ -651,9 +557,8 @@ bool installSpecies(size_t k, const XML_Node& s, thermo_t& th,
}
}
// construct a vector of atom numbers for each
// element in phase th. Elements not declared in the
// species (i.e., not in map comp) will have zero
// construct a vector of atom numbers for each element in phase th. Elements
// not declared in the species (i.e., not in map comp) will have zero
// entries in the vector.
size_t nel = th.nElements();
vector_fp ecomp(nel, 0.0);