Added two sets of functions
One, InitThermoFromXML() and InitThermoFromFile() initializes ThermoPhase objects from XML data trees. The second set, which is incomplete, works to create a duplication capability for ThermoPhase objects, using the function, duplMyselfAsThermoPhase().
This commit is contained in:
Harry Moffat
parent
747717bf86
commit
bcd9750364
2 changed files with 259 additions and 3 deletions
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@ -22,6 +22,81 @@
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namespace Cantera {
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/**
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* Copy Constructor for the ThermoPhase object.
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*
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* Currently, this is implemented, but not tested. If called it will
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* throw an exception until fully tested.
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*/
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ThermoPhase::ThermoPhase(const ThermoPhase &right) :
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Phase(),
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m_spthermo(0),
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m_speciesData(0),
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m_index(-1),
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m_phi(0.0),
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m_hasElementPotentials(false)
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{
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/*
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* Call the assignment operator
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*/
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*this = operator=(right);
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}
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/*
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* operator=()
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*
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* Note this stuff will not work until the underlying phase
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* has a working assignment operator
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*/
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ThermoPhase& ThermoPhase::
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operator=(const ThermoPhase &right) {
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/*
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* Check for self assignment.
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*/
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if (this == &right) return *this;
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(void)Phase::operator=(right);
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/*
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* Pointer to the species thermodynamic property manager
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* We own this, so we need to do a deep copy
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*/
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if (m_spthermo) {
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delete m_spthermo;
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}
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//m_spthermo = (right.m_spthermo)->duplMyselfAsSpeciesThermo();
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throw CanteraError("ThermoPhase assignment", "not implemented");
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/// Pointer to the XML tree containing the species
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/// data for this phase. This is used to access data needed to
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/// construct the transport manager and other properties
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/// later in the initialization process.
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m_speciesData = right.m_speciesData;
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m_index = right.m_index;
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m_phi = right.m_phi;
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m_lambda = right.m_lambda;
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m_hasElementPotentials = right.m_hasElementPotentials;
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return *this;
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}
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/*
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* Duplication routine for objects which inherit from
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* ThermoPhase.
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*
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* This virtual routine can be used to duplicate thermophase objects
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* inherited from ThermoPhase even if the application only has
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* a pointer to ThermoPhase to work with.
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*
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* Currently, this is not fully implemented. If called, an
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* exception will be called by the ThermoPhase copy constructor.
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*/
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ThermoPhase *ThermoPhase::duplMyselfAsThermoPhase() {
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ThermoPhase* tp = new ThermoPhase(*this);
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return tp;
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}
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int ThermoPhase::activityConvention() const {
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return cAC_CONVENTION_MOLAR;
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@ -205,8 +280,100 @@ namespace Cantera {
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}
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}
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/*
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* initThermoFile():
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*
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* Initialization of a Debye-Huckel phase using an
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* xml file.
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*
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* This routine is a precursor to initThermoXML(XML_Node*)
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* routine, which does most of the work.
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*
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* @param infile XML file containing the description of the
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* phase
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*
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* @param id Optional parameter identifying the name of the
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* phase. If none is given, the first XML
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* phase element will be used.
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*/
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void ThermoPhase::initThermoFile(string inputFile, string id) {
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if (inputFile.size() == 0) {
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throw CanteraError("ThermoPhase::initThermoFile",
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"input file is null");
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}
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string path = findInputFile(inputFile);
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ifstream fin(path.c_str());
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if (!fin) {
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throw CanteraError("initThermoFile","could not open "
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+path+" for reading.");
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}
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/*
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* The phase object automatically constructs an XML object.
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* Use this object to store information.
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*/
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XML_Node &phaseNode_XML = xml();
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XML_Node *fxml = new XML_Node();
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fxml->build(fin);
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XML_Node *fxml_phase = findXMLPhase(fxml, id);
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if (!fxml_phase) {
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throw CanteraError("ThermoPhase::initThermo",
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"ERROR: Can not find phase named " +
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id + " in file named " + inputFile);
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}
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fxml_phase->copy(&phaseNode_XML);
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initThermoXML(*fxml_phase, id);
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delete fxml;
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}
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/*
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* Import and initialize a ThermoPhase
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* object
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*
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* @param phaseNode This object must be the phase node of a
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* complete XML tree
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* description of the phase, including all of the
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* species data. In other words while "phase" must
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* point to an XML phase object, it must have
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* sibling nodes "speciesData" that describe
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* the species in the phase.
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* @param id ID of the phase. If nonnull, a check is done
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* to see if phaseNode is pointing to the phase
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* with the correct id.
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*/
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void ThermoPhase::initThermoXML(XML_Node& phaseNode, string id) {
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/*
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* The default implementation just calls initThermo();
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*/
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initThermo();
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/*
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* and sets the state
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*/
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if (phaseNode.hasChild("state")) {
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XML_Node& stateNode = phaseNode.child("state");
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setStateFromXML(stateNode);
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}
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}
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/*
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* Initialize.
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*
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* This method is provided to allow
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* subclasses to perform any initialization required after all
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* species have been added. For example, it might be used to
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* resize internal work arrays that must have an entry for
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* each species. The base class implementation does nothing,
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* and subclasses that do not require initialization do not
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* need to overload this method. When importing a CTML phase
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* description, this method is called just prior to returning
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* from function importPhase.
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*
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* @see importCTML.cpp
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*/
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void ThermoPhase::initThermo() {
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}
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/**
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* Set the thermodynamic state.
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*/
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@ -84,6 +84,33 @@ namespace Cantera {
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delete m_spthermo;
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}
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/**
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* Copy Constructor for the thermophase object.
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*
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* Currently, this is not fully implemented. If called it will
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* throw an exception.
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*/
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ThermoPhase(const ThermoPhase &);
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/**
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* Assignment operator
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*
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* This is NOT a virtual function.
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*/
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ThermoPhase& operator=(const ThermoPhase &right);
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/**
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* Duplication routine for objects which inherit from
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* ThermoPhase.
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*
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* This virtual routine can be used to duplicate thermophase objects
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* inherited from ThermoPhase even if the application only has
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* a pointer to ThermoPhase to work with.
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*
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* Currently, this is not fully implemented. If called, an
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* exception will be called.
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*/
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virtual ThermoPhase *duplMyselfAsThermoPhase();
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/**
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*
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@ -831,6 +858,56 @@ namespace Cantera {
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*/
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SpeciesThermo& speciesThermo() { return *m_spthermo; }
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/**
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* @internal
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* Initialization of a ThermoPhase object using an
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* ctml file.
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*
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* This routine is a precursor to initThermoXML(XML_Node*)
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* routine, which does most of the work.
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* Here we read extra information about the XML description
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* of a phase. Regular information about elements and species
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* and their reference state thermodynamic information
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* have already been read at this point.
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* For example, we do not need to call this function for
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* ideal gas equations of state.
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*
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* @param inputfile XML file containing the description of the
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* phase
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*
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* @param id Optional parameter identifying the name of the
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* phase. If none is given, the first XML
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* phase element encountered will be used.
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*/
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virtual void initThermoFile(string inputFile, string id);
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/**
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* @internal
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* Import and initialize a ThermoPhase object
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* using an XML tree.
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* Here we read extra information about the XML description
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* of a phase. Regular information about elements and species
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* and their reference state thermodynamic information
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* have already been read at this point.
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* For example, we do not need to call this function for
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* ideal gas equations of state.
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* This function is called after the elements and the
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* species are initialized with default ideal solution
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* level data.
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*
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* @param phaseNode This object must be the phase node of a
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* complete XML tree
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* description of the phase, including all of the
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* species data. In other words while "phase" must
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* point to an XML phase object, it must have
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* sibling nodes "speciesData" that describe
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* the species in the phase.
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* @param id ID of the phase. If nonnull, a check is done
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* to see if phaseNode is pointing to the phase
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* with the correct id.
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*/
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virtual void initThermoXML(XML_Node& phaseNode, string id);
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/**
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* @internal Initialize. This method is provided to allow
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@ -845,8 +922,7 @@ namespace Cantera {
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*
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* @see importCTML.cpp
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*/
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virtual void initThermo() { }
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virtual void initThermo();
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// The following methods are used by the clib interface
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@ -889,12 +965,25 @@ namespace Cantera {
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* file importCTML.cpp when processing a phase definition in
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* an input file. It should be overloaded in subclasses to set
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* any parameters that are specific to that particular phase
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* model.
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* model. Note, this method is called before the phase is
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* initialzed with elements and/or species.
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*
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* @param eosdata An XML_Node object corresponding to
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* the "thermo" entry for this phase in the input file.
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*/
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virtual void setParametersFromXML(const XML_Node& eosdata) {}
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/**
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* Set the initial state of the phase to the conditions
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* specified in the state XML element.
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*
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* This method sets the temperature, pressure, and mole
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* fraction vector to a set default value.
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*
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*@ param state AN XML_Node object corresponding to
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* the "state" entry for this phase in the
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* input file.
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*/
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virtual void setStateFromXML(const XML_Node& state);
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