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Removed constructPhaseFile and constructPhaseXML methods from IonsFromNeutralVPSSTP

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This commit is contained in:
Ray Speth 2012-08-08 22:16:16 +00:00
parent ff5ca0ea1a
commit b860262fae
3 changed files with 57 additions and 210 deletions
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61
include/cantera/thermo/IonsFromNeutralVPSSTP.h
View file

@ -581,67 +581,6 @@ public:
//@}
/**
* @name Chemical Equilibrium
* Routines that implement the Chemical equilibrium capability
* for a single phase, based on the element-potential method.
* @{
*/
//@}
/// The following methods are used in the process of constructing
/// the phase and setting its parameters from a specification in an
/// input file. They are not normally used in application programs.
/// To see how they are used, see files importCTML.cpp and
/// ThermoFactory.cpp.
//! Initialization of an IonsFromNeutralVPSSTP phase using an xml file
/*!
* This routine is a precursor to initThermo(XML_Node*)
* routine, which does most of the work.
*
* @param inputFile XML file containing the description of the
* phase
*
* @param id Optional parameter identifying the name of the
* phase. If none is given, the first XML
* phase element will be used.
*/
void constructPhaseFile(std::string inputFile, std::string id);
//! Import and initialize an IonsFromNeutralVPSSTP phase
//! specification in an XML tree into the current object.
/*!
* Here we read an XML description of the phase.
* We import descriptions of the elements that make up the
* species in a phase.
* We import information about the species, including their
* reference state thermodynamic polynomials. We then freeze
* the state of the species.
*
* Then, we read the species molar volumes from the xml
* tree to finish the initialization.
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
* description of the phase, including all of the
* species data. In other words while "phase" must
* point to an XML phase object, it must have
* sibling nodes "speciesData" that describe
* the species in the phase.
*
* @param id ID of the phase. If nonnull, a check is done
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void constructPhaseXML(XML_Node& phaseNode, std::string id);
/*!
* @internal Initialize. This method is provided to allow
* subclasses to perform any initialization required after all

197
src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -99,7 +99,7 @@ IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(std::string inputFile, std::string
if (neutralPhase) {
IOwnNThermoPhase_ = false;
}
constructPhaseFile(inputFile, id);
initThermoFile(inputFile, id);
}
//====================================================================================================================
IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(XML_Node& phaseRoot, std::string id,
@ -122,7 +122,7 @@ IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(XML_Node& phaseRoot, std::string id
if (neutralPhase) {
IOwnNThermoPhase_ = false;
}
constructPhaseXML(phaseRoot, id);
importPhase(*findXMLPhase(&phaseRoot, id), this);
}
//====================================================================================================================
@ -962,145 +962,6 @@ doublereal IonsFromNeutralVPSSTP::err(std::string msg) const
+msg+" called. Equation of state type: "+int2str(eosType()));
return 0;
}
/*
* Import, construct, and initialize a phase
* specification from an XML tree into the current object.
*
* This routine is a precursor to constructPhaseXML(XML_Node*)
* routine, which does most of the work.
*
* @param infile XML file containing the description of the
* phase
*
* @param id Optional parameter identifying the name of the
* phase. If none is given, the first XML
* phase element will be used.
*/
void IonsFromNeutralVPSSTP::constructPhaseFile(std::string inputFile, std::string id)
{
if (inputFile.size() == 0) {
throw CanteraError("MargulesVPSSTP:constructPhaseFile",
"input file is null");
}
string path = findInputFile(inputFile);
std::ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("MargulesVPSSTP:constructPhaseFile","could not open "
+path+" for reading.");
}
/*
* The phase object automatically constructs an XML object.
* Use this object to store information.
*/
XML_Node& phaseNode_XML = xml();
XML_Node* fxml = new XML_Node();
fxml->build(fin);
XML_Node* fxml_phase = findXMLPhase(fxml, id);
if (!fxml_phase) {
throw CanteraError("MargulesVPSSTP:constructPhaseFile",
"ERROR: Can not find phase named " +
id + " in file named " + inputFile);
}
fxml_phase->copy(&phaseNode_XML);
constructPhaseXML(*fxml_phase, id);
delete fxml;
}
/*
* Import, construct, and initialize a HMWSoln phase
* specification from an XML tree into the current object.
*
* Most of the work is carried out by the cantera base
* routine, importPhase(). That routine imports all of the
* species and element data, including the standard states
* of the species.
*
* Then, In this routine, we read the information
* particular to the specification of the activity
* coefficient model for the Pitzer parameterization.
*
* We also read information about the molar volumes of the
* standard states if present in the XML file.
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
* description of the phase, including all of the
* species data. In other words while "phase" must
* point to an XML phase object, it must have
* sibling nodes "speciesData" that describe
* the species in the phase.
* @param id ID of the phase. If nonnull, a check is done
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void IonsFromNeutralVPSSTP::constructPhaseXML(XML_Node& phaseNode, std::string id)
{
string stemp;
if (id.size() > 0) {
string idp = phaseNode.id();
if (idp != id) {
throw CanteraError("IonsFromNeutralVPSSTP::constructPhaseXML",
"phasenode and Id are incompatible");
}
}
/*
* Find the Thermo XML node
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("IonsFromNeutralVPSSTP::constructPhaseXML",
"no thermo XML node");
}
XML_Node& thermoNode = phaseNode.child("thermo");
/*
* Make sure that the thermo model is IonsFromNeutralMolecule
*/
stemp = thermoNode.attrib("model");
string formString = lowercase(stemp);
if (formString != "ionsfromneutralmolecule") {
throw CanteraError("IonsFromNeutralVPSSTP::constructPhaseXML",
"model name isn't IonsFromNeutralMolecule: " + formString);
}
/*
* Find the Neutral Molecule Phase
*/
if (!thermoNode.hasChild("neutralMoleculePhase")) {
throw CanteraError("IonsFromNeutralVPSSTP::constructPhaseXML",
"no neutralMoleculePhase XML node");
}
XML_Node& neutralMoleculeNode = thermoNode.child("neutralMoleculePhase");
string nsource = neutralMoleculeNode["datasrc"];
XML_Node* neut_ptr = get_XML_Node(nsource, 0);
if (!neut_ptr) {
throw CanteraError("IonsFromNeutralVPSSTP::constructPhaseXML",
"neut_ptr = 0");
}
/*
* Create the neutralMolecule ThermoPhase if we haven't already
*/
if (!neutralMoleculePhase_) {
neutralMoleculePhase_ = newPhase(*neut_ptr);
}
/*
* Call the Cantera importPhase() function. This will import
* all of the species into the phase. This will also handle
* all of the solvent and solute standard states
*/
bool m_ok = importPhase(phaseNode, this);
if (!m_ok) {
throw CanteraError("IonsFromNeutralVPSSTP::constructPhaseXML",
"importPhase failed ");
}
}
//====================================================================================================================
/*
@ -1198,6 +1059,60 @@ static double factorOverlap(const std::vector<std::string>& elnamesVN ,
*/
void IonsFromNeutralVPSSTP::initThermoXML(XML_Node& phaseNode, std::string id)
{
string stemp;
if (id.size() > 0) {
string idp = phaseNode.id();
if (idp != id) {
throw CanteraError("IonsFromNeutralVPSSTP::initThermoXML",
"phasenode and Id are incompatible");
}
}
/*
* Find the Thermo XML node
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("IonsFromNeutralVPSSTP::initThermoXML",
"no thermo XML node");
}
XML_Node& thermoNode = phaseNode.child("thermo");
/*
* Make sure that the thermo model is IonsFromNeutralMolecule
*/
stemp = thermoNode.attrib("model");
string formString = lowercase(stemp);
if (formString != "ionsfromneutralmolecule") {
throw CanteraError("IonsFromNeutralVPSSTP::initThermoXML",
"model name isn't IonsFromNeutralMolecule: " + formString);
}
/*
* Find the Neutral Molecule Phase
*/
if (!thermoNode.hasChild("neutralMoleculePhase")) {
throw CanteraError("IonsFromNeutralVPSSTP::initThermoXML",
"no neutralMoleculePhase XML node");
}
XML_Node& neutralMoleculeNode = thermoNode.child("neutralMoleculePhase");
string nsource = neutralMoleculeNode["datasrc"];
XML_Node* neut_ptr = get_XML_Node(nsource, 0);
if (!neut_ptr) {
throw CanteraError("IonsFromNeutralVPSSTP::initThermoXML",
"neut_ptr = 0");
}
/*
* Create the neutralMolecule ThermoPhase if we haven't already
*/
if (!neutralMoleculePhase_) {
neutralMoleculePhase_ = newPhase(*neut_ptr);
}
size_t k;
/*
* variables that need to be populated

9
src/thermo/ThermoFactory.cpp
View file

@ -247,14 +247,7 @@ ThermoPhase* newPhase(XML_Node& xmlphase)
const XML_Node& th = xmlphase.child("thermo");
string model = th["model"];
ThermoPhase* t = newThermoPhase(model);
if (model == "singing cows") {
throw CanteraError(" newPhase", "Cows don't sing");
} else if (model == "IonsFromNeutralMolecule") {
IonsFromNeutralVPSSTP* p = dynamic_cast<IonsFromNeutralVPSSTP*>(t);
p->constructPhaseXML(xmlphase,"");
} else {
importPhase(xmlphase, t);
}
importPhase(xmlphase, t);
return t;
}