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Removed constructPhaseFile and constructPhaseXML methods from DebyeHuckel

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This commit is contained in:
Ray Speth 2012-08-08 22:16:21 +00:00
parent b860262fae
commit a2ccce6b72
2 changed files with 12 additions and 223 deletions
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42
include/cantera/thermo/DebyeHuckel.h
View file

@ -1268,48 +1268,6 @@ public:
*/
virtual void initThermo();
//! Initialization of a DebyeHuckel phase using an xml file
/*!
* This routine is a precursor to initThermo(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 constructPhaseFile(std::string infile, std::string id="");
//! Import and initialize a DebyeHuckel 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="");
//! Process the XML file after species are set up.
/*!
* This gets called from importPhase(). It processes the XML file

193
src/thermo/DebyeHuckel.cpp
View file

@ -82,7 +82,7 @@ DebyeHuckel::DebyeHuckel(std::string inputFile, std::string id) :
m_npActCoeff[0] = 0.1127;
m_npActCoeff[1] = -0.01049;
m_npActCoeff[2] = 1.545E-3;
constructPhaseFile(inputFile, id);
initThermoFile(inputFile, id);
}
DebyeHuckel::DebyeHuckel(XML_Node& phaseRoot, std::string id) :
@ -104,7 +104,7 @@ DebyeHuckel::DebyeHuckel(XML_Node& phaseRoot, std::string id) :
m_npActCoeff[0] = 0.1127;
m_npActCoeff[1] = -0.01049;
m_npActCoeff[2] = 1.545E-3;
constructPhaseXML(phaseRoot, id);
importPhase(*findXMLPhase(&phaseRoot, id), this);
}
/*
@ -906,53 +906,6 @@ void DebyeHuckel::initThermo()
initLengths();
}
/*
* constructPhaseFile
*
* Initialization of a Debye-Huckel phase using an
* xml file.
*
* This routine is a precursor to initThermo(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 DebyeHuckel::constructPhaseFile(std::string inputFile, std::string id)
{
if (inputFile.size() == 0) {
throw CanteraError("DebyeHuckel::initThermo",
"input file is null");
}
std::string path = findInputFile(inputFile);
ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("DebyeHuckel::initThermo","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("DebyeHuckel::initThermo",
"ERROR: Can not find phase named " +
id + " in file named " + inputFile);
}
fxml_phase->copy(&phaseNode_XML);
constructPhaseXML(*fxml_phase, id);
delete fxml;
}
//! Utility function to assign an integer value from a string for the ElectrolyteSpeciesType field.
/*!
* @param estString input string that will be interpreted
@ -983,17 +936,11 @@ static int interp_est(std::string estString)
}
/*
* Import and initialize a DebyeHuckel 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.
* Process the XML file after species are set up.
*
* Then, we read the species molar volumes from the xml
* tree to finish the initialization.
* 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
@ -1006,13 +953,13 @@ static int interp_est(std::string estString)
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void DebyeHuckel::constructPhaseXML(XML_Node& phaseNode, std::string id)
void DebyeHuckel::
initThermoXML(XML_Node& phaseNode, std::string id)
{
if (id.size() > 0) {
std::string idp = phaseNode.id();
if (idp != id) {
throw CanteraError("DebyeHuckel::constructPhaseXML",
throw CanteraError("DebyeHuckel::initThermoXML",
"phasenode and Id are incompatible");
}
}
@ -1021,52 +968,11 @@ void DebyeHuckel::constructPhaseXML(XML_Node& phaseNode, std::string id)
* Find the Thermo XML node
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("DebyeHuckel::constructPhaseXML",
throw CanteraError("DebyeHuckel::initThermoXML",
"no thermo XML node");
}
XML_Node& thermoNode = phaseNode.child("thermo");
/*
* Possibly change the form of the standard concentrations
*/
if (thermoNode.hasChild("standardConc")) {
XML_Node& scNode = thermoNode.child("standardConc");
m_formGC = 2;
std::string formString = scNode.attrib("model");
if (formString != "") {
if (formString == "unity") {
m_formGC = 0;
printf("exit standardConc = unity not done\n");
exit(EXIT_FAILURE);
} else if (formString == "molar_volume") {
m_formGC = 1;
printf("exit standardConc = molar_volume not done\n");
exit(EXIT_FAILURE);
} else if (formString == "solvent_volume") {
m_formGC = 2;
} else {
throw CanteraError("DebyeHuckel::constructPhaseXML",
"Unknown standardConc model: " + formString);
}
}
}
/*
* Get the Name of the Solvent:
* <solvent> solventName </solvent>
*/
std::string solventName = "";
if (thermoNode.hasChild("solvent")) {
XML_Node& scNode = thermoNode.child("solvent");
vector<std::string> nameSolventa;
getStringArray(scNode, nameSolventa);
int nsp = static_cast<int>(nameSolventa.size());
if (nsp != 1) {
throw CanteraError("DebyeHuckel::constructPhaseXML",
"badly formed solvent XML node");
}
solventName = nameSolventa[0];
}
/*
* Determine the form of the Debye-Huckel model,
* m_formDH. We will use this information to size arrays below.
@ -1087,7 +993,7 @@ void DebyeHuckel::constructPhaseXML(XML_Node& phaseNode, std::string id)
} else if (formString == "Pitzer_with_Beta_ij") {
m_formDH = DHFORM_PITZER_BETAIJ;
} else {
throw CanteraError("DebyeHuckel::constructPhaseXML",
throw CanteraError("DebyeHuckel::initThermoXML",
"Unknown standardConc model: " + formString);
}
}
@ -1099,48 +1005,7 @@ void DebyeHuckel::constructPhaseXML(XML_Node& phaseNode, std::string id)
m_formDH = DHFORM_DILUTE_LIMIT;
}
/*
* 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("DebyeHuckel::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 DebyeHuckel::
initThermoXML(XML_Node& phaseNode, std::string id)
{
std::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");
/*
* Possibly change the form of the standard concentrations
@ -1161,14 +1026,12 @@ initThermoXML(XML_Node& phaseNode, std::string id)
} else if (formString == "solvent_volume") {
m_formGC = 2;
} else {
throw CanteraError("DebyeHuckel::constructPhaseXML",
throw CanteraError("DebyeHuckel::initThermoXML",
"Unknown standardConc model: " + formString);
}
}
}
/*
* Reconcile the solvent name and index.
*/
@ -1207,38 +1070,6 @@ initThermoXML(XML_Node& phaseNode, std::string id)
" should be first species");
}
/*
* Determine the form of the Debye-Huckel model,
* m_formDH. We will use this information to size arrays below.
*/
if (thermoNode.hasChild("activityCoefficients")) {
XML_Node& scNode = thermoNode.child("activityCoefficients");
m_formDH = DHFORM_DILUTE_LIMIT;
std::string formString = scNode.attrib("model");
if (formString != "") {
if (formString == "Dilute_limit") {
m_formDH = DHFORM_DILUTE_LIMIT;
} else if (formString == "Bdot_with_variable_a") {
m_formDH = DHFORM_BDOT_AK ;
} else if (formString == "Bdot_with_common_a") {
m_formDH = DHFORM_BDOT_ACOMMON;
} else if (formString == "Beta_ij") {
m_formDH = DHFORM_BETAIJ;
} else if (formString == "Pitzer_with_Beta_ij") {
m_formDH = DHFORM_PITZER_BETAIJ;
} else {
throw CanteraError("DebyeHuckel::constructPhaseXML",
"Unknown standardConc model: " + formString);
}
}
} else {
/*
* If there is no XML node named "activityCoefficients", assume
* that we are doing the extreme dilute limit assumption
*/
m_formDH = DHFORM_DILUTE_LIMIT;
}
/*
* Initialize all of the lengths of arrays in the object
* now that we know what species are in the phase.