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cantera/src/thermo/ThermoFactory.cpp
Ray Speth 801334c84e Merge nested if statements
2015-08-02 23:06:15 -04:00

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/**
* @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
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/thermo/Species.h"
#include "cantera/thermo/speciesThermoTypes.h"
#include "cantera/thermo/SpeciesThermoFactory.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "cantera/thermo/VPSSMgr.h"
#include "VPSSMgrFactory.h"
#include "cantera/thermo/IdealSolidSolnPhase.h"
#include "cantera/thermo/MaskellSolidSolnPhase.h"
#include "cantera/thermo/MargulesVPSSTP.h"
#include "cantera/thermo/RedlichKisterVPSSTP.h"
#include "cantera/thermo/IonsFromNeutralVPSSTP.h"
#include "cantera/thermo/PhaseCombo_Interaction.h"
#include "cantera/thermo/PureFluidPhase.h"
#include "cantera/thermo/RedlichKwongMFTP.h"
#include "cantera/thermo/ConstDensityThermo.h"
#include "cantera/thermo/SurfPhase.h"
#include "cantera/thermo/EdgePhase.h"
#include "cantera/thermo/MetalPhase.h"
#include "cantera/thermo/SemiconductorPhase.h"
#undef USE_SSTP
#ifdef USE_SSTP
#include "cantera/thermo/StoichSubstanceSSTP.h"
#else
#include "cantera/thermo/StoichSubstance.h"
#endif
#include "cantera/thermo/MineralEQ3.h"
#include "cantera/thermo/MetalSHEelectrons.h"
#include "cantera/thermo/FixedChemPotSSTP.h"
#include "cantera/thermo/LatticeSolidPhase.h"
#include "cantera/thermo/LatticePhase.h"
#include "cantera/thermo/HMWSoln.h"
#include "cantera/thermo/DebyeHuckel.h"
#include "cantera/thermo/IdealMolalSoln.h"
#include "cantera/thermo/MolarityIonicVPSSTP.h"
#include "cantera/thermo/MixedSolventElectrolyte.h"
#include "cantera/thermo/IdealSolnGasVPSS.h"
#include "cantera/base/stringUtils.h"
using namespace std;
namespace Cantera
{
ThermoFactory* ThermoFactory::s_factory = 0;
mutex_t ThermoFactory::thermo_mutex;
//! 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
static string _types[] = {"IdealGas", "Incompressible",
"Surface", "Edge", "Metal", "StoichSubstance",
"PureFluid", "LatticeSolid", "Lattice",
"HMW", "IdealSolidSolution", "DebyeHuckel",
"IdealMolalSolution", "IdealGasVPSS", "IdealSolnVPSS",
"MineralEQ3", "MetalSHEelectrons", "Margules", "PhaseCombo_Interaction",
"IonsFromNeutralMolecule", "FixedChemPot", "MolarityIonicVPSSTP",
"MixedSolventElectrolyte", "Redlich-Kister", "RedlichKwong",
"RedlichKwongMFTP", "MaskellSolidSolnPhase"
};
//! 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,
cHMW, cIdealSolidSolnPhase, cDebyeHuckel,
cIdealMolalSoln, cVPSS_IdealGas, cIdealSolnGasVPSS_iscv,
cMineralEQ3, cMetalSHEelectrons,
cMargulesVPSSTP, cPhaseCombo_Interaction, cIonsFromNeutral, cFixedChemPot,
cMolarityIonicVPSSTP, cMixedSolventElectrolyte, cRedlichKisterVPSSTP,
cRedlichKwongMFTP, cRedlichKwongMFTP, cMaskellSolidSolnPhase
};
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;
}
}
switch (ieos) {
case cIdealGas:
return new IdealGasPhase;
case cIncompressible:
return new ConstDensityThermo;
case cSurf:
return new SurfPhase;
case cEdge:
return new EdgePhase;
case cIdealSolidSolnPhase:
return new IdealSolidSolnPhase();
case cMargulesVPSSTP:
return new MargulesVPSSTP();
case cRedlichKisterVPSSTP:
return new RedlichKisterVPSSTP();
case cMolarityIonicVPSSTP:
return new MolarityIonicVPSSTP();
case cPhaseCombo_Interaction:
return new PhaseCombo_Interaction();
case cIonsFromNeutral:
return new IonsFromNeutralVPSSTP();
case cMetal:
return new MetalPhase;
case cStoichSubstance:
#ifdef USE_SSTP
return new StoichSubstanceSSTP;
#else
return new StoichSubstance;
#endif
case cFixedChemPot:
return new FixedChemPotSSTP;
case cMineralEQ3:
return new MineralEQ3();
case cMetalSHEelectrons:
return new MetalSHEelectrons();
case cLatticeSolid:
return new LatticeSolidPhase;
case cLattice:
return new LatticePhase;
case cPureFluid:
return new PureFluidPhase;
case cRedlichKwongMFTP:
return new RedlichKwongMFTP;
case cHMW:
return new HMWSoln;
case cDebyeHuckel:
return new DebyeHuckel;
case cIdealMolalSoln:
return new IdealMolalSoln;
case cVPSS_IdealGas:
return new IdealSolnGasVPSS;
case cIdealSolnGasVPSS_iscv:
return new IdealSolnGasVPSS;
case cMaskellSolidSolnPhase:
return new MaskellSolidSolnPhase;
default:
throw UnknownThermoPhaseModel("ThermoFactory::newThermoPhase", model);
}
}
std::string eosTypeString(int ieos, int length)
{
for (int n = 0; n < ntypes; n++) {
if (_itypes[n] == ieos) {
return _types[n];
}
}
return "UnknownPhaseType";
}
ThermoPhase* newPhase(XML_Node& xmlphase)
{
string model = xmlphase.child("thermo")["model"];
ThermoPhase* t = newThermoPhase(model);
if (model == "singing cows") {
throw CanteraError("ThermoPhase::newPhase", "Cows don't sing");
} else if (model == "HMW") {
HMWSoln* p = dynamic_cast<HMWSoln*>(t);
p->constructPhaseXML(xmlphase,"");
} else if (model == "IonsFromNeutralMolecule") {
IonsFromNeutralVPSSTP* p = dynamic_cast<IonsFromNeutralVPSSTP*>(t);
p->constructPhaseXML(xmlphase,"");
} else {
importPhase(xmlphase, t);
}
return t;
}
ThermoPhase* newPhase(const std::string& infile, std::string id)
{
XML_Node* root = get_XML_File(infile);
if (id == "-") {
id = "";
}
XML_Node* xphase = get_XML_NameID("phase", "#"+id, root);
if (!xphase) {
throw CanteraError("newPhase",
"Couldn't find phase named \"" + id + "\" in file, " + infile);
}
return newPhase(*xphase);
}
//! Gather a vector of pointers to XML_Nodes for a phase
/*!
* @param spDataNodeList Output vector of pointer to XML_Nodes which contain the species XML_Nodes for the
* species in the current phase.
* @param spNamesList Output Vector of strings, which contain the names of the species in the phase
* @param spRuleList Output Vector of ints, which contain the value of sprule for each species in the phase
* @param spArray_names Vector of pointers to the XML_Nodes which contains the names of the
* species in the phase
* @param spArray_dbases Input vector of pointers to species data bases.
* We search each data base for the required species names
* @param sprule Input vector of sprule values
*/
static void formSpeciesXMLNodeList(std::vector<XML_Node*> &spDataNodeList,
std::vector<std::string> &spNamesList,
std::vector<int> &spRuleList,
const std::vector<XML_Node*> spArray_names,
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;
for (size_t jsp = 0; jsp < spArray_dbases.size(); jsp++) {
const XML_Node& speciesArray = *spArray_names[jsp];
// Get the top XML for the database
const XML_Node* db = spArray_dbases[jsp];
// Get the array of species name strings and then count them
std::vector<std::string> spnames;
getStringArray(speciesArray, spnames);
size_t nsp = spnames.size();
// if 'all' is specified as the one and only species in the
// spArray_names field, then add all species
// defined in the corresponding database to the phase
if (nsp == 1 && spnames[0] == "all") {
std::vector<XML_Node*> allsp = db->getChildren("species");
nsp = allsp.size();
spnames.resize(nsp);
for (size_t nn = 0; nn < nsp; nn++) {
string stemp = (*allsp[nn])["name"];
bool skip = false;
if (declared[stemp]) {
if (sprule[jsp] >= 10) {
skip = true;
} else {
throw CanteraError("ThermoFactory::formSpeciesXMLNodeList()",
"duplicate species: \"" + stemp + "\"");
}
}
if (!skip) {
declared[stemp] = true;
spNamesList.push_back(stemp);
spDataNodeList.push_back(allsp[nn]);
spRuleList.push_back(sprule[jsp]);
}
}
} else if (nsp == 1 && spnames[0] == "unique") {
std::vector<XML_Node*> allsp = db->getChildren("species");
nsp = allsp.size();
spnames.resize(nsp);
for (size_t nn = 0; nn < nsp; nn++) {
string stemp = (*allsp[nn])["name"];
bool skip = false;
if (declared[stemp]) {
skip = true;
}
if (!skip) {
declared[stemp] = true;
spNamesList.push_back(stemp);
spDataNodeList.push_back(allsp[nn]);
spRuleList.push_back(sprule[jsp]);
}
}
} else {
std::map<std::string, XML_Node*> speciesNodes;
for (size_t k = 0; k < db->nChildren(); k++) {
XML_Node& child = db->child(k);
speciesNodes[child["name"]] = &child;
}
for (size_t k = 0; k < nsp; k++) {
string stemp = spnames[k];
bool skip = false;
if (declared[stemp]) {
if (sprule[jsp] >= 10) {
skip = true;
} else {
throw CanteraError("ThermoFactory::formSpeciesXMLNodeList()",
"duplicate species: \"" + stemp + "\"");
}
}
if (!skip) {
declared[stemp] = true;
// Find the species in the database by name.
std::map<std::string, XML_Node*>::iterator iter = speciesNodes.find(stemp);
if (iter == speciesNodes.end()) {
throw CanteraError("importPhase","no data for species, \""
+ stemp + "\"");
}
spNamesList.push_back(stemp);
spDataNodeList.push_back(iter->second);
spRuleList.push_back(sprule[jsp]);
}
}
}
}
}
void importPhase(XML_Node& phase, ThermoPhase* th)
{
// 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() +
", is not a phase element.");
}
/*
* In this section of code, we get the reference to the
* phase XML tree within the ThermoPhase object. Then,
* we clear it and fill it with the current information that
* we are about to use to construct the object. We will then
* be able to resurrect the information later by calling xml().
*/
th->setXMLdata(phase);
// set the id attribute of the phase to the 'id' attribute in the XML tree.
th->setID(phase.id());
th->setName(phase.id());
// Number of spatial dimensions. Defaults to 3 (bulk phase)
if (phase.hasAttrib("dim")) {
int idim = intValue(phase["dim"]);
if (idim < 1 || idim > 3)
throw CanteraError("importPhase",
"phase, " + th->id() +
", has unphysical number of dimensions: " + phase["dim"]);
th->setNDim(idim);
} else {
th->setNDim(3); // default
}
// Set equation of state parameters. The parameters are
// specific to each subclass of ThermoPhase, so this is done
// by method setParametersFromXML in each subclass.
const XML_Node& eos = phase.child("thermo");
if (phase.hasChild("thermo")) {
th->setParametersFromXML(eos);
} else {
throw CanteraError("importPhase",
" phase, " + th->id() +
", XML_Node does not have a \"thermo\" XML_Node");
}
VPStandardStateTP* vpss_ptr = 0;
int ssConvention = th->standardStateConvention();
if (ssConvention == cSS_CONVENTION_VPSS) {
vpss_ptr = dynamic_cast <VPStandardStateTP*>(th);
if (vpss_ptr == 0) {
throw CanteraError("importPhase",
"phase, " + th->id() + ", was VPSS, but dynamic cast failed");
}
}
/***************************************************************
* Add the elements.
***************************************************************/
if (ssConvention != cSS_CONVENTION_SLAVE) {
installElements(*th, phase);
}
/***************************************************************
* Add the species.
*
* Species definitions may be imported from multiple
* sources. For each one, a speciesArray element must be
* present.
***************************************************************/
vector<XML_Node*> sparrays = phase.getChildren("speciesArray");
if (ssConvention != cSS_CONVENTION_SLAVE && sparrays.empty()) {
throw CanteraError("importPhase",
"phase, " + th->id() + ", has zero \"speciesArray\" XML nodes.\n"
+ " There must be at least one speciesArray nodes "
"with one or more species");
}
vector<XML_Node*> dbases;
vector_int sprule(sparrays.size(),0);
// loop over the speciesArray elements
for (size_t jsp = 0; jsp < sparrays.size(); jsp++) {
const XML_Node& speciesArray = *sparrays[jsp];
// If the speciesArray element has a child element
//
// <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:
//
// <skip species="duplicate">
//
// 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"];
if (eskip == "undeclared") {
sprule[jsp] = 1;
}
string dskip = sk["species"];
if (dskip == "duplicate") {
sprule[jsp] += 10;
}
}
// 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.
XML_Node* db = get_XML_Node(speciesArray["datasrc"], &phase.root());
if (db == 0) {
throw CanteraError("importPhase()",
" Can not find XML node for species database: "
+ speciesArray["datasrc"]);
}
// add this node to the list of species database nodes.
dbases.push_back(db);
}
// Now, collect all the species names and all the XML_Node * pointers
// for those species in a single vector. This is where we decide what
// species are to be included in the phase.
// The logic is complicated enough that we put it in a separate routine.
std::vector<XML_Node*> spDataNodeList;
std::vector<std::string> spNamesList;
std::vector<int> spRuleList;
formSpeciesXMLNodeList(spDataNodeList, spNamesList, spRuleList,
sparrays, dbases, sprule);
// Decide whether the the phase has a variable pressure ss or not
if (ssConvention == cSS_CONVENTION_VPSS) {
VPSSMgr* vp_spth = newVPSSMgr(vpss_ptr, &phase, spDataNodeList);
vpss_ptr->setVPSSMgr(vp_spth);
th->setSpeciesThermo(vp_spth->SpeciesThermoMgr());
}
size_t nsp = spDataNodeList.size();
if (ssConvention == cSS_CONVENTION_SLAVE && nsp > 0) {
throw CanteraError("importPhase()", "For Slave standard states, number of species must be zero: "
+ int2str(nsp));
}
for (size_t k = 0; k < nsp; k++) {
XML_Node* s = spDataNodeList[k];
AssertTrace(s != 0);
if (spRuleList[k]) {
th->ignoreUndefinedElements();
}
th->addSpecies(newSpecies(*s));
if (vpss_ptr) {
vpss_ptr->createInstallPDSS(k, *s, &phase);
}
th->saveSpeciesData(k, s);
}
if (ssConvention == cSS_CONVENTION_SLAVE) {
th->installSlavePhases(&phase);
}
// Done adding species. Perform any required subclass-specific
// initialization.
th->initThermo();
// Perform any required subclass-specific initialization
// that requires the XML phase object
std::string id = "";
th->initThermoXML(phase, id);
}
void installElements(Phase& th, const XML_Node& phaseNode)
{
// get the declared element names
if (!phaseNode.hasChild("elementArray")) {
throw CanteraError("installElements",
"phase XML node doesn't have \"elementArray\" XML Node");
}
XML_Node& elements = phaseNode.child("elementArray");
vector<string> enames;
getStringArray(elements, enames);
// // element database defaults to elements.xml
string element_database = "elements.xml";
if (elements.hasAttrib("datasrc")) {
element_database = elements["datasrc"];
}
XML_Node* doc = get_XML_File(element_database);
XML_Node* dbe = &doc->child("elementData");
XML_Node& root = phaseNode.root();
XML_Node* local_db = 0;
if (root.hasChild("elementData")) {
local_db = &root.child("elementData");
}
for (size_t i = 0; i < enames.size(); i++) {
// Find the element data
XML_Node* e = 0;
if (local_db) {
e = local_db->findByAttr("name",enames[i]);
}
if (!e) {
e = dbe->findByAttr("name",enames[i]);
}
if (!e) {
throw CanteraError("addElementsFromXML","no data for element "
+enames[i]);
}
// Add the element
doublereal weight = 0.0;
if (e->hasAttrib("atomicWt")) {
weight = fpValue(e->attrib("atomicWt"));
}
int anum = 0;
if (e->hasAttrib("atomicNumber")) {
anum = intValue(e->attrib("atomicNumber"));
}
string symbol = e->attrib("name");
doublereal entropy298 = ENTROPY298_UNKNOWN;
if (e->hasChild("entropy298")) {
XML_Node& e298Node = e->child("entropy298");
if (e298Node.hasAttrib("value")) {
entropy298 = fpValueCheck(e298Node["value"]);
}
}
if (weight != 0.0) {
th.addElement(symbol, weight, anum, entropy298);
} else {
th.addElement(symbol);
}
}
}
const XML_Node* speciesXML_Node(const std::string& kname,
const XML_Node* phaseSpeciesData)
{
if (!phaseSpeciesData) {
return 0;
}
string jname = phaseSpeciesData->name();
if (jname != "speciesData") {
throw CanteraError("speciesXML_Node()",
"Unexpected phaseSpeciesData name: " + jname);
}
vector<XML_Node*> xspecies = phaseSpeciesData->getChildren("species");
for (size_t j = 0; j < xspecies.size(); j++) {
const XML_Node& sp = *xspecies[j];
jname = sp["name"];
if (jname == kname) {
return &sp;
}
}
return 0;
}
}
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