PDSS_ConstVol.cpp

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/**
 * @file PDSS_ConstVol.cpp
 * Implementation of a pressure dependent standard state
 * virtual function.
 */
/*
 * Copyright (2006) Sandia Corporation. Under the terms of
 * Contract DE-AC04-94AL85000 with Sandia Corporation, the
 * U.S. Government retains certain rights in this software.
 */
#include "cantera/base/ct_defs.h"
#include "cantera/base/xml.h"
#include "cantera/base/ctml.h"
#include "cantera/thermo/PDSS_ConstVol.h"
#include "cantera/thermo/ThermoFactory.h"

#include "cantera/thermo/VPStandardStateTP.h"

#include <fstream>

using namespace std;

namespace Cantera
{
/**
 * Basic list of constructors and duplicators
 */

PDSS_ConstVol::PDSS_ConstVol(VPStandardStateTP* tp, size_t spindex) :
    PDSS(tp, spindex)
{
    m_pdssType = cPDSS_CONSTVOL;
}


PDSS_ConstVol::PDSS_ConstVol(VPStandardStateTP* tp, size_t spindex, std::string inputFile, std::string id) :
    PDSS(tp, spindex)
{
    m_pdssType = cPDSS_CONSTVOL;
    constructPDSSFile(tp, spindex, inputFile, id);
}

PDSS_ConstVol::PDSS_ConstVol(VPStandardStateTP* tp, size_t spindex,
                             const XML_Node& speciesNode,
                             const XML_Node& phaseRoot,
                             bool spInstalled) :
    PDSS(tp, spindex)
{
    m_pdssType = cPDSS_CONSTVOL;
    constructPDSSXML(tp, spindex, speciesNode,  phaseRoot, spInstalled) ;
}


PDSS_ConstVol::PDSS_ConstVol(const PDSS_ConstVol& b) :
    PDSS(b)
{
    /*
     * Use the assignment operator to do the brunt
     * of the work for the copy constructor.
     */
    *this = b;
}

/*
 * Assignment operator
 */
PDSS_ConstVol& PDSS_ConstVol::operator=(const PDSS_ConstVol& b)
{
    if (&b == this) {
        return *this;
    }
    PDSS::operator=(b);
    m_constMolarVolume      = b.m_constMolarVolume;
    return *this;
}

PDSS_ConstVol::~PDSS_ConstVol()
{
}

// Duplicator
PDSS* PDSS_ConstVol::duplMyselfAsPDSS() const
{
    PDSS_ConstVol* idg = new PDSS_ConstVol(*this);
    return (PDSS*) idg;
}

/*
 * constructPDSSXML:
 *
 * Initialization of a PDSS_ConstVol object 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 PDSS_ConstVol::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
                                     const XML_Node& speciesNode,
                                     const XML_Node& phaseNode, bool spInstalled)
{
    PDSS::initThermo();
    SpeciesThermo& sp = m_tp->speciesThermo();
    m_p0 = sp.refPressure(m_spindex);

    if (!spInstalled) {
        throw CanteraError("PDSS_ConstVol::constructPDSSXML", "spInstalled false not handled");
    }

    const XML_Node* ss = speciesNode.findByName("standardState");
    if (!ss) {
        throw CanteraError("PDSS_ConstVol::constructPDSSXML",
                           "no standardState Node for species " + speciesNode.name());
    }
    std::string model = (*ss)["model"];
    if (model != "constant_incompressible") {
        throw CanteraError("PDSS_ConstVol::initThermoXML",
                           "standardState model for species isn't constant_incompressible: " + speciesNode.name());
    }

    m_constMolarVolume = ctml::getFloat(*ss, "molarVolume", "toSI");

    std::string id = "";
    // initThermoXML(phaseNode, id);
}


/*
 * constructPDSSFile():
 *
 * Initialization of a PDSS_ConstVol object 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 PDSS_ConstVol::constructPDSSFile(VPStandardStateTP* tp, size_t spindex,
                                      std::string inputFile, std::string id)
{

    if (inputFile.size() == 0) {
        throw CanteraError("PDSS_ConstVol::initThermo",
                           "input file is null");
    }
    std::string path = findInputFile(inputFile);
    ifstream fin(path.c_str());
    if (!fin) {
        throw CanteraError("PDSS_ConstVol::initThermo","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_ConstVol::initThermo",
                           "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, true);
    delete fxml;
}

void PDSS_ConstVol::initThermoXML(const XML_Node& phaseNode, std::string& id)
{
    PDSS::initThermoXML(phaseNode, id);
    m_minTemp = m_spthermo->minTemp(m_spindex);
    m_maxTemp = m_spthermo->maxTemp(m_spindex);
    m_p0 = m_spthermo->refPressure(m_spindex);
    m_mw = m_tp->molecularWeight(m_spindex);
}

void PDSS_ConstVol::initThermo()
{
    PDSS::initThermo();
    SpeciesThermo& sp = m_tp->speciesThermo();
    m_p0 = sp.refPressure(m_spindex);
    m_V0_ptr[m_spindex] = m_constMolarVolume;
    m_Vss_ptr[m_spindex] = m_constMolarVolume;
}

doublereal
PDSS_ConstVol::enthalpy_mole() const
{
    doublereal val = enthalpy_RT();
    doublereal RT = GasConstant * m_temp;
    return (val * RT);
}

doublereal
PDSS_ConstVol::enthalpy_RT() const
{
    doublereal val = m_hss_RT_ptr[m_spindex];
    return (val);
}


doublereal
PDSS_ConstVol::intEnergy_mole() const
{
    doublereal pVRT = (m_pres * m_Vss_ptr[m_spindex]) / (GasConstant * m_temp);
    doublereal val = m_h0_RT_ptr[m_spindex] - pVRT;
    doublereal RT = GasConstant * m_temp;
    return (val * RT);
}


doublereal
PDSS_ConstVol::entropy_mole() const
{
    doublereal val = entropy_R();
    return (val * GasConstant);
}

doublereal
PDSS_ConstVol::entropy_R() const
{
    doublereal val = m_sss_R_ptr[m_spindex];
    return (val);
}

/*
 * Calculate the Gibbs free energy in mks units of
 * J kmol-1 K-1.
 */
doublereal
PDSS_ConstVol::gibbs_mole() const
{
    doublereal val = gibbs_RT();
    doublereal RT = GasConstant * m_temp;
    return (val * RT);
}

doublereal
PDSS_ConstVol::gibbs_RT() const
{
    doublereal val = m_gss_RT_ptr[m_spindex];
    return (val);
}

doublereal
PDSS_ConstVol::cp_mole() const
{
    doublereal val = m_cpss_R_ptr[m_spindex];
    return (val * GasConstant);
}

doublereal
PDSS_ConstVol::cp_R() const
{
    doublereal val = m_cpss_R_ptr[m_spindex];
    return (val);
}

doublereal
PDSS_ConstVol::cv_mole() const
{
    doublereal val = (cp_mole() -  m_V0_ptr[m_spindex]);
    return (val);
}

doublereal
PDSS_ConstVol::molarVolume() const
{
    doublereal val = m_Vss_ptr[m_spindex];
    return (val);
}

doublereal
PDSS_ConstVol::density() const
{
    doublereal val = m_Vss_ptr[m_spindex];
    return (m_mw/val);
}

doublereal
PDSS_ConstVol::gibbs_RT_ref() const
{
    doublereal val = m_g0_RT_ptr[m_spindex];
    return (val);
}

doublereal PDSS_ConstVol::enthalpy_RT_ref() const
{
    doublereal val = m_h0_RT_ptr[m_spindex];
    return (val);
}

doublereal PDSS_ConstVol::entropy_R_ref() const
{
    doublereal val = m_s0_R_ptr[m_spindex];
    return (val);
}

doublereal PDSS_ConstVol::cp_R_ref() const
{
    doublereal val = m_cp0_R_ptr[m_spindex];
    return (val);
}

doublereal PDSS_ConstVol::molarVolume_ref() const
{
    doublereal val = m_V0_ptr[m_spindex];
    return (val);
}



// critical temperature
doublereal PDSS_ConstVol::critTemperature() const
{
    throw CanteraError("PDSS_ConstVol::critTemperature()", "unimplemented");
    return (0.0);
}

// critical pressure
doublereal PDSS_ConstVol::critPressure() const
{
    throw CanteraError("PDSS_ConstVol::critPressure()", "unimplemented");
    return (0.0);
}

// critical density
doublereal PDSS_ConstVol::critDensity() const
{
    throw CanteraError("PDSS_ConstVol::critDensity()", "unimplemented");
    return (0.0);
}

void PDSS_ConstVol::setPressure(doublereal p)
{
    m_pres = p;
    doublereal del_pRT = (m_pres - m_p0) / (GasConstant * m_temp);
    m_hss_RT_ptr[m_spindex]  = m_h0_RT_ptr[m_spindex] + del_pRT * m_Vss_ptr[m_spindex];
    m_gss_RT_ptr[m_spindex] = m_hss_RT_ptr[m_spindex] - m_sss_R_ptr[m_spindex];
}

void PDSS_ConstVol::setTemperature(doublereal temp)
{
    m_temp = temp;
    m_spthermo->update_one(m_spindex, temp,
                           m_cp0_R_ptr, m_h0_RT_ptr, m_s0_R_ptr);
    m_g0_RT_ptr[m_spindex] =  m_h0_RT_ptr[m_spindex] -  m_s0_R_ptr[m_spindex];

    doublereal del_pRT = (m_pres - m_p0) / (GasConstant * m_temp);

    m_hss_RT_ptr[m_spindex]  = m_h0_RT_ptr[m_spindex] + del_pRT * m_Vss_ptr[m_spindex];
    m_cpss_R_ptr[m_spindex]  = m_cp0_R_ptr[m_spindex];
    m_sss_R_ptr[m_spindex] = m_s0_R_ptr[m_spindex];
    m_gss_RT_ptr[m_spindex] = m_hss_RT_ptr[m_spindex] - m_sss_R_ptr[m_spindex];

}


void PDSS_ConstVol::setState_TP(doublereal temp, doublereal pres)
{
    setTemperature(temp);
    setPressure(pres);
}


void PDSS_ConstVol::setState_TR(doublereal temp, doublereal rho)
{
    doublereal rhoStored = m_mw / m_constMolarVolume;
    if (fabs(rhoStored - rho) / (rhoStored + rho) > 1.0E-4) {
        throw CanteraError("PDSS_ConstVol::setState_TR",
                           "Inconsistent supplied rho");
    }
    setTemperature(temp);
}

// saturation pressure
doublereal PDSS_ConstVol::satPressure(doublereal t)
{
    return (1.0E-200);
}

}