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Removed constructPhaseFile and constructPhaseXML methods from HMWSoln

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This commit is contained in:
Ray Speth 2012-08-08 22:16:04 +00:00
parent deea83d68b
commit fa22d8fde1
5 changed files with 23 additions and 175 deletions
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42
include/cantera/thermo/HMWSoln.h
View file

@ -2048,48 +2048,6 @@ public:
* -------------- Utilities -------------------------------
*/
//! Initialization of a HMWSoln 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 a HMWSoln 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 initialization required after all species have
//! been added
/*!

6
src/thermo/HMWSoln.cpp
View file

@ -139,7 +139,7 @@ HMWSoln::HMWSoln(std::string inputFile, std::string id) :
elambda[i] = 0.0;
elambda1[i] = 0.0;
}
constructPhaseFile(inputFile, id);
initThermoFile(inputFile, id);
}
HMWSoln::HMWSoln(XML_Node& phaseRoot, std::string id) :
@ -190,7 +190,7 @@ HMWSoln::HMWSoln(XML_Node& phaseRoot, std::string id) :
elambda[i] = 0.0;
elambda1[i] = 0.0;
}
constructPhaseXML(phaseRoot, id);
importPhase(*findXMLPhase(&phaseRoot, id), this);
}
/*
@ -481,7 +481,7 @@ HMWSoln::HMWSoln(int testProb) :
exit(EXIT_FAILURE);
}
constructPhaseFile("HMW_NaCl.xml", "");
initThermoFile("HMW_NaCl.xml", "");
size_t i = speciesIndex("Cl-");
size_t j = speciesIndex("H+");

136
src/thermo/HMWSoln_input.cpp
View file

@ -1047,66 +1047,12 @@ void HMWSoln::initThermo()
initLengths();
}
/*
* Import, construct, and initialize a HMWSoln phase
* specification from an XML tree into the current object.
/**
* Process the XML file after species are set up.
*
* 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 HMWSoln::constructPhaseFile(std::string inputFile, std::string id)
{
if (inputFile.size() == 0) {
throw CanteraError("HMWSoln:constructPhaseFile",
"input file is null");
}
string path = findInputFile(inputFile);
std::ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("HMWSoln: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("HMWSoln: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.
* This gets called from importPhase(). It processes the XML file
* after the species are set up. This is the main routine for
* reading in activity coefficient parameters.
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
@ -1119,13 +1065,14 @@ void HMWSoln::constructPhaseFile(std::string inputFile, std::string id)
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void HMWSoln::constructPhaseXML(XML_Node& phaseNode, std::string id)
void HMWSoln::
initThermoXML(XML_Node& phaseNode, std::string id)
{
string stemp;
if (id.size() > 0) {
string idp = phaseNode.id();
if (idp != id) {
throw CanteraError("HMWSoln::constructPhaseXML",
throw CanteraError("HMWSoln::initThermoXML",
"phasenode and Id are incompatible");
}
}
@ -1134,7 +1081,7 @@ void HMWSoln::constructPhaseXML(XML_Node& phaseNode, std::string id)
* Find the Thermo XML node
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("HMWSoln::constructPhaseXML",
throw CanteraError("HMWSoln::initThermoXML",
"no thermo XML node");
}
XML_Node& thermoNode = phaseNode.child("thermo");
@ -1159,27 +1106,11 @@ void HMWSoln::constructPhaseXML(XML_Node& phaseNode, std::string id)
} else if (formString == "solvent_volume") {
m_formGC = 2;
} else {
throw CanteraError("HMWSoln::constructPhaseXML",
throw CanteraError("HMWSoln::initThermoXML",
"Unknown standardConc model: " + formString);
}
}
}
/*
* Get the Name of the Solvent:
* <solvent> solventName </solvent>
*/
string solventName = "";
if (thermoNode.hasChild("solvent")) {
XML_Node& scNode = thermoNode.child("solvent");
vector<string> nameSolventa;
getStringArray(scNode, nameSolventa);
int nsp = static_cast<int>(nameSolventa.size());
if (nsp != 1) {
throw CanteraError("HMWSoln::constructPhaseXML",
"badly formed solvent XML node");
}
solventName = nameSolventa[0];
}
/*
* Determine the form of the Pitzer model,
@ -1195,7 +1126,7 @@ void HMWSoln::constructPhaseXML(XML_Node& phaseNode, std::string id)
} else if (formString == "base") {
m_formPitzer = PITZERFORM_BASE;
} else {
throw CanteraError("HMWSoln::constructPhaseXML",
throw CanteraError("HMWSoln::initThermoXML",
"Unknown Pitzer ActivityCoeff model: "
+ formString);
}
@ -1215,7 +1146,7 @@ void HMWSoln::constructPhaseXML(XML_Node& phaseNode, std::string id)
} else if (formString == "complex" || formString == "complex1") {
m_formPitzerTemp = PITZER_TEMP_COMPLEX1;
} else {
throw CanteraError("HMWSoln::constructPhaseXML",
throw CanteraError("HMWSoln::initThermoXML",
"Unknown Pitzer ActivityCoeff Temp model: "
+ formString);
}
@ -1236,49 +1167,6 @@ void HMWSoln::constructPhaseXML(XML_Node& phaseNode, std::string id)
}
/*
* 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("HMWSoln::constructPhaseXML","importPhase failed ");
}
}
/**
* Process the XML file after species are set up.
*
* This gets called from importPhase(). It processes the XML file
* after the species are set up. This is the main routine for
* reading in activity coefficient parameters.
*
* @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 HMWSoln::
initThermoXML(XML_Node& phaseNode, std::string id)
{
string stemp;
/*
* Find the Thermo XML node
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("HMWSoln::initThermoXML",
"no thermo XML node");
}
XML_Node& thermoNode = phaseNode.child("thermo");
/*
* Get the Name of the Solvent:
* <solvent> solventName </solvent>

3
src/thermo/ThermoFactory.cpp
View file

@ -249,9 +249,6 @@ ThermoPhase* newPhase(XML_Node& xmlphase)
ThermoPhase* t = newThermoPhase(model);
if (model == "singing cows") {
throw CanteraError(" 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,"");

11
src/thermo/ThermoPhase.cpp
View file

@ -10,6 +10,7 @@
#include "cantera/thermo/ThermoPhase.h"
#include "cantera/base/mdp_allo.h"
#include "cantera/base/stringUtils.h"
#include "cantera/thermo/ThermoFactory.h"
#include <iomanip>
#include <fstream>
@ -942,7 +943,7 @@ void ThermoPhase::initThermoFile(std::string inputFile, std::string id)
* The phase object automatically constructs an XML object.
* Use this object to store information.
*/
XML_Node& phaseNode_XML = xml();
//XML_Node& phaseNode_XML = xml();
XML_Node* fxml = new XML_Node();
fxml->build(fin);
XML_Node* fxml_phase = findXMLPhase(fxml, id);
@ -951,8 +952,12 @@ void ThermoPhase::initThermoFile(std::string inputFile, std::string id)
"ERROR: Can not find phase named " +
id + " in file named " + inputFile);
}
fxml_phase->copy(&phaseNode_XML);
initThermoXML(*fxml_phase, id);
//fxml_phase->copy(&phaseNode_XML);
//initThermoXML(*fxml_phase, id);
bool m_ok = importPhase(*fxml_phase, this);
if (!m_ok) {
throw CanteraError("ThermoPhase::initThermoFile","importPhase failed ");
}
delete fxml;
}
//=================================================================================================================