/** * @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" #include "cantera/thermo/StoichSubstance.h" #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; std::mutex 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: return new StoichSubstance; 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"]; unique_ptr t(newThermoPhase(model)); importPhase(xmlphase, t.get()); return t.release(); } 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 &spDataNodeList, std::vector &spNamesList, vector_int &spRuleList, const std::vector spArray_names, const std::vector spArray_dbases, const vector_int sprule) { // used to check that each species is declared only once std::map 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 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 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 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 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. auto 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 (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 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 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 // // // // 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 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 spDataNodeList; std::vector spNamesList; 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: {}", 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 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 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; } }