Added a stubbin for the HKFT standard state. Not finished, or even
started.
This commit is contained in:
Harry Moffat
parent
935b0af9c0
commit
839f947258
3 changed files with 494 additions and 2 deletions
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@ -2,8 +2,6 @@
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.depends
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Makefile
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SunWS_cache
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HKFT_PDSS.cpp
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HKFT_PDSS.h
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PDSS_Refactor.txt
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TODO.txt
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WaterEps.cpp
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347
Cantera/src/thermo/HKFT_PDSS.cpp
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347
Cantera/src/thermo/HKFT_PDSS.cpp
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@ -0,0 +1,347 @@
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/*
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* $Id$
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*/
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#include "ct_defs.h"
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#include "xml.h"
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#include "ctml.h"
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#include "HKFT_PDSS.h"
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#include "ThermoPhase.h"
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using namespace std;
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namespace Cantera {
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/**
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* Basic list of constructors and duplicators
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*/
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HKFT_PDSS::HKFT_PDSS(ThermoPhase *tp, int spindex) :
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PDSS(tp, spindex)
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{
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}
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HKFT_PDSS::HKFT_PDSS(ThermoPhase *tp, int spindex, std::string inputFile, std::string id) :
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PDSS(tp, spindex, inputFile, id)
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{
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}
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HKFT_PDSS::HKFT_PDSS(ThermoPhase *tp, int spindex, XML_Node& phaseRoot, std::string id) :
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PDSS(tp, spindex, phaseRoot, id)
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{
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}
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HKFT_PDSS::HKFT_PDSS(const HKFT_PDSS &b) :
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PDSS(b)
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{
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/*
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* Use the assignment operator to do the brunt
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* of the work for the copy construtor.
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*/
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*this = b;
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}
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/**
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* Assignment operator
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*/
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HKFT_PDSS& HKFT_PDSS::operator=(const HKFT_PDSS&b) {
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if (&b == this) return *this;
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m_tp = b.m_tp;
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m_spindex = b.m_spindex;
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m_temp = b.m_temp;
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m_dens = b.m_dens;
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m_mw = b.m_mw;
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return *this;
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}
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/**
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* Destructor for the HKFT_PDSS class
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*/
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HKFT_PDSS::~HKFT_PDSS() {
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}
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void HKFT_PDSS::constructHKFT_PDSS(ThermoPhase *tp, int spindex) {
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initThermo();
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}
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/**
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* constructHKFT_PDSSXML:
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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 initThermo(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 HKFT_PDSS::constructHKFT_PDSSXML(ThermoPhase *tp, int spindex,
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XML_Node& phaseNode, std::string id) {
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initThermo();
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}
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/**
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* constructHKFT_PDSSFile():
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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 initThermo(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 HKFT_PDSS::constructHKFT_PDSSFile(ThermoPhase *tp, int spindex,
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std::string inputFile, std::string id) {
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if (inputFile.size() == 0) {
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throw CanteraError("WaterTp::initThermo",
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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("HKFT_PDSS::initThermo","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 *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("HKFT_PDSS::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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constructHKFT_PDSSXML(tp, spindex, *fxml_phase, id);
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delete fxml;
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}
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void HKFT_PDSS::
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initThermoXML(XML_Node& phaseNode, std::string id) {
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initThermo();
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}
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void HKFT_PDSS::initThermo() {
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}
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void HKFT_PDSS::
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setParametersFromXML(const XML_Node& eosdata) {
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}
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/**
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* Return the molar enthalpy in units of J kmol-1
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*/
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doublereal HKFT_PDSS::
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enthalpy_mole() const {
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throw CanteraError("HKFT_PDSS::enthalpy_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the internal energy in mks units of
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* J kmol-1
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*/
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doublereal HKFT_PDSS::
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intEnergy_mole() const {
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throw CanteraError("HKFT_PDSS::enthalpy_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the entropy in mks units of
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* J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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entropy_mole() const {
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throw CanteraError("HKFT_PDSS::entropy_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the Gibbs free energy in mks units of
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* J kmol-1 K-1.
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*/
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doublereal HKFT_PDSS::
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gibbs_mole() const {
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throw CanteraError("HKFT_PDSS::gibbs_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the constant pressure heat capacity
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* in mks units of J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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cp_mole() const {
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throw CanteraError("HKFT_PDSS::cp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the constant volume heat capacity
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* in mks units of J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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cv_mole() const {
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throw CanteraError("HKFT_PDSS::cv_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Return the difference in enthalpy between current p
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* and ref p0, in mks units of
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* in units of J kmol-1
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*/
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doublereal HKFT_PDSS::
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enthalpyDelp_mole() const {
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throw CanteraError("HKFT_PDSS::enthalpy_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate difference in the internal energy between current p
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* and ref p0, in mks units of
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* J kmol-1
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*/
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doublereal HKFT_PDSS::
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intEnergyDelp_mole() const {
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throw CanteraError("HKFT_PDSS::enthalpyDelp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Return the difference in entropy between current p
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* and ref p0, in mks units of
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* J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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entropyDelp_mole() const {
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throw CanteraError("HKFT_PDSS::entropyDelp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the difference in Gibbs free energy between current p and
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* the ref p0, in mks units of
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* J kmol-1 K-1.
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*/
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doublereal HKFT_PDSS::
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gibbsDelp_mole() const {
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throw CanteraError("HKFT_PDSS::gibbsDelp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the difference in the constant pressure heat capacity
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* between the current p and the ref p0,
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* in mks units of J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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cpDelp_mole() const {
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throw CanteraError("HKFT_PDSS::cpDelp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the difference in constant volume heat capacity
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* between the current p and the ref p0
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* in mks units of J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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cvDelp_mole() const {
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throw CanteraError("HKFT_PDSS::cvDelp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the pressure (Pascals), given the temperature and density
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* Temperature: kelvin
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* rho: density in kg m-3
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*/
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doublereal HKFT_PDSS::
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pressure() const {
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throw CanteraError("HKFT_PDSS::pressure()", "unimplemented");
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return (0.0);
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}
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void HKFT_PDSS::
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setPressure(doublereal p) {
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throw CanteraError("HKFT_PDSS::pressure()", "unimplemented");
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}
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/// critical temperature
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doublereal HKFT_PDSS::critTemperature() const {
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throw CanteraError("HKFT_PDSS::critTemperature()", "unimplemented");
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return (0.0);
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}
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/// critical pressure
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doublereal HKFT_PDSS::critPressure() const {
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throw CanteraError("HKFT_PDSS::critPressure()", "unimplemented");
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return (0.0);
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}
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/// critical density
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doublereal HKFT_PDSS::critDensity() const {
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throw CanteraError("HKFT_PDSS::critDensity()", "unimplemented");
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return (0.0);
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}
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void HKFT_PDSS::setDensity(double dens) {
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m_dens = dens;
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}
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double HKFT_PDSS::density() const {
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return m_dens;
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}
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double HKFT_PDSS::temperature() const {
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return m_temp;
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}
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void HKFT_PDSS::setTemperature(double temp) {
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m_temp = temp;
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}
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doublereal HKFT_PDSS::molecularWeight() const {
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return m_mw;
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}
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void HKFT_PDSS::setMolecularWeight(double mw) {
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m_mw = mw;
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}
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void HKFT_PDSS::setState_TP(double temp, double pres) {
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throw CanteraError("HKFT_PDSS::setState_TP()", "unimplemented");
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}
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/// saturation pressure
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doublereal HKFT_PDSS::satPressure(doublereal t){
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throw CanteraError("HKFT_PDSS::satPressure()", "unimplemented");
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return (0.0);
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}
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}
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147
Cantera/src/thermo/HKFT_PDSS.h
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147
Cantera/src/thermo/HKFT_PDSS.h
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/**
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* @file HKFT_PDSS.h
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*
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* Declares class PDSS pressure dependent standard state
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* for a single species
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*/
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/* $Author$
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* $Date$
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* $Revision$
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*
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*
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*/
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#ifndef CT_HKFT_PDSS_H
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#define CT_HKFT_PDSS_H
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#include "ct_defs.h"
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class XML_Node;
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class ThermoPhase;
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class WaterPropsIAPWS;
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#include "PDSS.h"
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namespace Cantera {
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/**
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* Class for pressure dependent standard states corresponding to
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* ionic solutes in electrolyte water.
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*
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* NOTE: This is largely not done or not complete.
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*
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*/
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class HKFT_PDSS : public PDSS {
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public:
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/**
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* Basic list of constructors and duplicators
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*/
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HKFT_PDSS(ThermoPhase *tp, int spindex);
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HKFT_PDSS(const HKFT_PDSS &b);
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HKFT_PDSS& operator=(const HKFT_PDSS&b);
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HKFT_PDSS(ThermoPhase *tp, int spindex,
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std::string inputFile, std::string id = "");
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HKFT_PDSS(ThermoPhase *tp, int spindex,
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XML_Node& phaseRef, std::string id = "");
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virtual ~HKFT_PDSS();
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/**
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*
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* @name Utilities
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* @{
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*/
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virtual int pdssType() const { return -1; }
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/**
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* @}
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* @name Molar Thermodynamic Properties of the Solution --------------
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* @{
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*/
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virtual doublereal enthalpy_mole() const;
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virtual doublereal intEnergy_mole() const;
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virtual doublereal entropy_mole() const;
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virtual doublereal gibbs_mole() const;
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virtual doublereal cp_mole() const;
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virtual doublereal cv_mole() const;
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/*
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* Get the difference in the standard state thermodynamic properties
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* between the reference pressure, po, and the current pressure.
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*/
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virtual doublereal enthalpyDelp_mole() const;
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virtual doublereal intEnergyDelp_mole() const;
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virtual doublereal entropyDelp_mole() const;
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virtual doublereal gibbsDelp_mole() const;
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virtual doublereal cpDelp_mole() const;
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virtual doublereal cvDelp_mole() const;
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//@}
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/// @name Mechanical Equation of State Properties ---------------------
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//@{
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virtual doublereal pressure() const;
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virtual void setPressure(doublereal p);
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//@}
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/// @name Partial Molar Properties of the Solution -----------------
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//@{
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virtual void getChemPotentials(doublereal* mu) const {
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mu[0] = gibbs_mole();
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}
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//@}
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/// @name Properties of the Standard State of the Species
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// in the Solution --
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//@{
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/// critical temperature
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virtual doublereal critTemperature() const;
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/// critical pressure
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virtual doublereal critPressure() const;
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/// critical density
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virtual doublereal critDensity() const;
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/// saturation temperature
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//virtual doublereal satTemperature(doublereal p) const;
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/// saturation pressure
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virtual doublereal satPressure(doublereal t);
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virtual void setDensity(double dens);
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double density() const;
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virtual void setTemperature(double temp);
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double temperature() const;
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virtual void setState_TP(double temp, double pres);
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doublereal molecularWeight() const;
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void setMolecularWeight(double mw);
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void constructHKFT_PDSS(ThermoPhase *tp, int spindex);
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void constructHKFT_PDSSFile(ThermoPhase *tp, int spindex,
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std::string inputFile, std::string id);
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void constructHKFT_PDSSXML(ThermoPhase *tp, int spindex,
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XML_Node& phaseNode, std::string id);
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virtual void initThermoXML(XML_Node& eosdata, std::string id);
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virtual void initThermo();
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virtual void setParametersFromXML(const XML_Node& eosdata);
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protected:
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};
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}
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#endif
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