void PDSS_IdealGas::constructPDSSFile(VPStandardStateTP *tp, int spindex,
std::string inputFile, std::string id) {
if (inputFile.size() == 0) {
throw CanteraError("PDSS_IdealGas::constructPDSSFile",
"input file is null");
}
std::string path = findInputFile(inputFile);
ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("PDSS_IdealGas::constructPDSSFile","could not open "
+path+" for reading.");
}
/*
* The phase object automatically constructs an XML object.
* Use this object to store information.
*/
XML_Node *fxml = new XML_Node();
fxml->build(fin);
XML_Node *fxml_phase = findXMLPhase(fxml, id);
if (!fxml_phase) {
throw CanteraError("PDSS_IdealGas::constructPDSSFile",
"ERROR: Can not find phase named " +
id + " in file named " + inputFile);
}
constructPDSSXML(tp, spindex, *fxml_phase, id);
delete fxml;
}
void PDSS_IonsFromNeutral::constructPDSSFile(VPStandardStateTP* tp, size_t spindex,
const std::string& inputFile, const std::string& id)
{
warn_deprecated("PDSS_IonsFromNeutral::constructPDSSFile",
"To be removed after Cantera 2.3.");
if (inputFile.size() == 0) {
throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile",
"input file is null");
}
std::string path = findInputFile(inputFile);
ifstream fin(path);
if (!fin) {
throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile","could not open "
+path+" for reading.");
}
// The phase object automatically constructs an XML object. Use this object
// to store information.
XML_Node fxml;
fxml.build(fin);
XML_Node* fxml_phase = findXMLPhase(&fxml, id);
if (!fxml_phase) {
throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile",
"ERROR: Can not find phase named " +
id + " in file named " + inputFile);
}
XML_Node& speciesList = fxml_phase->child("speciesArray");
XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
&fxml_phase->root());
const XML_Node* s = speciesDB->findByAttr("name", tp->speciesName(spindex));
constructPDSSXML(tp, spindex, *s, *fxml_phase, id);
}
void PDSS_IdealGas::constructPDSSFile(VPStandardStateTP* tp, size_t spindex,
const std::string& inputFile,
const std::string& id)
{
warn_deprecated("PDSS_IdealGas::constructPDSSFile",
"To be removed after Cantera 2.3.");
if (inputFile.size() == 0) {
throw CanteraError("PDSS_IdealGas::constructPDSSFile",
"input file is null");
}
std::string path = findInputFile(inputFile);
ifstream fin(path);
if (!fin) {
throw CanteraError("PDSS_IdealGas::constructPDSSFile","could not open "
+path+" for reading.");
}
/*
* The phase object automatically constructs an XML object.
* Use this object to store information.
*/
XML_Node fxml;
fxml.build(fin);
XML_Node* fxml_phase = findXMLPhase(&fxml, id);
if (!fxml_phase) {
throw CanteraError("PDSS_IdealGas::constructPDSSFile",
"ERROR: Can not find phase named " +
id + " in file named " + inputFile);
}
constructPDSSXML(tp, spindex, *fxml_phase, id);
}
/*
* 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 MargulesVPSSTP::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;
}
MixedSolventElectrolyte::MixedSolventElectrolyte(XML_Node& phaseRoot,
const std::string& id_) :
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
importPhase(*findXMLPhase(&phaseRoot, id_), this);
}
Phase& Phase::operator=(const Phase& right)
{
// Check for self assignment.
if (this == &right) {
return *this;
}
// Handle our own data
m_kk = right.m_kk;
m_ndim = right.m_ndim;
m_undefinedElementBehavior = right.m_undefinedElementBehavior;
m_temp = right.m_temp;
m_dens = right.m_dens;
m_mmw = right.m_mmw;
m_ym = right.m_ym;
m_y = right.m_y;
m_molwts = right.m_molwts;
m_rmolwts = right.m_rmolwts;
m_stateNum = -1;
m_speciesNames = right.m_speciesNames;
m_speciesComp = right.m_speciesComp;
m_speciesCharge = right.m_speciesCharge;
m_speciesSize = right.m_speciesSize;
m_mm = right.m_mm;
m_atomicWeights = right.m_atomicWeights;
m_atomicNumbers = right.m_atomicNumbers;
m_elementNames = right.m_elementNames;
m_entropy298 = right.m_entropy298;
m_elem_type = right.m_elem_type;
// This is a little complicated. -> Because we delete m_xml in the
// destructor, we own m_xml completely, and we need to have our own
// individual copies of the XML data tree in each object
if (m_xml) {
XML_Node* rroot = &m_xml->root();
delete rroot;
m_xml = 0;
}
if (right.m_xml) {
XML_Node *rroot = &right.m_xml->root();
XML_Node *root_xml = new XML_Node();
rroot->copy(root_xml);
m_xml = findXMLPhase(root_xml, right.m_xml->id());
if (!m_xml) {
throw CanteraError("Phase::operator=()", "Confused: Couldn't find original phase " + right.m_xml->id());
}
if (&m_xml->root() != root_xml) {
throw CanteraError("Phase::operator=()", "confused: root changed");
}
}
m_id = right.m_id;
m_name = right.m_name;
return *this;
}
void ThermoPhase::initThermoFile(const std::string& inputFile,
const std::string& id)
{
XML_Node* fxml = get_XML_File(inputFile);
XML_Node* fxml_phase = findXMLPhase(fxml, id);
if (!fxml_phase) {
throw CanteraError("ThermoPhase::initThermoFile",
"ERROR: Can not find phase named {} in file"
" named {}", id, inputFile);
}
importPhase(*fxml_phase, this);
}
MolarityIonicVPSSTP::MolarityIonicVPSSTP(XML_Node& phaseRoot,
const std::string& id_) :
GibbsExcessVPSSTP(),
PBType_(PBTYPE_PASSTHROUGH),
numPBSpecies_(m_kk),
indexSpecialSpecies_(npos),
numCationSpecies_(0),
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralPBindexStart(0)
{
importPhase(*findXMLPhase(&phaseRoot, id_), this);
}
void Phase::setXMLdata(XML_Node& xmlPhase)
{
XML_Node* xroot = &xmlPhase.root();
XML_Node *root_xml = new XML_Node();
xroot->copy(root_xml);
if (m_xml) {
XML_Node *rOld = &m_xml->root();
delete rOld;
m_xml = 0;
}
m_xml = findXMLPhase(root_xml, xmlPhase.id());
if (!m_xml) {
throw CanteraError("Phase::setXMLdata()", "XML 'phase' node not found");
}
if (&m_xml->root() != root_xml) {
throw CanteraError("Phase::setXMLdata()", "Root XML node not found");
}
}
/*
*
* This routine is a precursor to constructPDSSXML(XML_Node*)
* routine, which does most of the work.
*
* @param vptp_ptr Pointer to the Variable pressure %ThermoPhase object
* This object must have already been malloced.
*
* @param spindex Species index within the phase
*
* @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 PDSS_IonsFromNeutral::constructPDSSFile(VPStandardStateTP* tp, size_t spindex,
const std::string& inputFile, const std::string& id)
{
if (inputFile.size() == 0) {
throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile",
"input file is null");
}
std::string path = findInputFile(inputFile);
ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile","could not open "
+path+" for reading.");
}
/*
* The phase object automatically constructs an XML object.
* Use this object to store information.
*/
XML_Node* fxml = new XML_Node();
fxml->build(fin);
XML_Node* fxml_phase = findXMLPhase(fxml, id);
if (!fxml_phase) {
throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile",
"ERROR: Can not find phase named " +
id + " in file named " + inputFile);
}
XML_Node& speciesList = fxml_phase->child("speciesArray");
XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
&(fxml_phase->root()));
const vector<string>&sss = tp->speciesNames();
const XML_Node* s = speciesDB->findByAttr("name", sss[spindex]);
constructPDSSXML(tp, spindex, *s, *fxml_phase, id);
delete fxml;
}