StoichSubstance.cpp

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/**
 *  @file StoichSubstance.cpp
 *  This file contains the class definitions for the StoichSubstance
 *  ThermoPhase class.
 */

//  Copyright 2001 California Institute of Technology

#include "cantera/base/ct_defs.h"
#include "cantera/thermo/mix_defs.h"
#include "cantera/thermo/StoichSubstance.h"
#include "cantera/thermo/SpeciesThermo.h"

namespace Cantera
{

// Default empty constructor
StoichSubstance::StoichSubstance() :
    m_kk(0),
    m_tmin(0.0),
    m_tmax(0.0),
    m_press(OneAtm),
    m_p0(OneAtm),
    m_tlast(-1.0)
{
}

// Copy Constructor
/*
 * Copy constructor for the object. Constructed
 * object will be a clone of this object, but will
 * also own all of its data.
 * This is a wrapper around the assignment operator
 *
 * @param right Object to be copied.
 */
StoichSubstance::StoichSubstance(const StoichSubstance& right) :
    m_kk(0),
    m_tmin(0.0),
    m_tmax(0.0),
    m_press(OneAtm),
    m_p0(OneAtm),
    m_tlast(-1.0)
{
    *this = operator=(right);
}

// Assignment operator
/*
 * Assignment operator for the object. Constructed
 * object will be a clone of this object, but will
 * also own all of its data.
 *
 * @param right Object to be copied.
 */
StoichSubstance& StoichSubstance::
operator=(const StoichSubstance& right)
{
    if (&right != this) {
        ThermoPhase::operator=(right);
        m_kk      = right.m_kk;
        m_tmin    = right.m_tmin;
        m_tmax    = right.m_tmax;
        m_press   = right.m_press;
        m_p0      = right.m_p0;
        m_tlast   = right.m_tlast;
        m_h0_RT   = right.m_h0_RT;
        m_cp0_R   = right.m_cp0_R;
        m_s0_R    = right.m_s0_R;
    }
    return *this;
}

// Duplicator from the %ThermoPhase parent class
/*
 * Given a pointer to a %ThermoPhase object, this function will
 * duplicate the %ThermoPhase object and all underlying structures.
 * This is basically a wrapper around the copy constructor.
 *
 * @return returns a pointer to a %ThermoPhase
 */
ThermoPhase* StoichSubstance::duplMyselfAsThermoPhase() const
{
    ThermoPhase* igp = new StoichSubstance(*this);
    return (ThermoPhase*) igp;
}

// Destructor
StoichSubstance::~StoichSubstance()
{
}

doublereal StoichSubstance::enthalpy_mole() const
{
    double hh = intEnergy_mole() + m_press / molarDensity();
    return hh;
}

doublereal StoichSubstance::intEnergy_mole() const
{
    _updateThermo();
    return GasConstant * temperature() * m_h0_RT[0]
           - m_p0 / molarDensity();
}

doublereal StoichSubstance::entropy_mole() const
{
    _updateThermo();
    return GasConstant * m_s0_R[0];
}

doublereal StoichSubstance::gibbs_mole() const
{
    return enthalpy_mole() - temperature() * entropy_mole();
}

doublereal StoichSubstance::cp_mole() const
{
    _updateThermo();
    return GasConstant * m_cp0_R[0];
}

doublereal StoichSubstance::cv_mole() const
{
    return cp_mole();
}

void StoichSubstance::initThermo()
{
    m_kk = nSpecies();
    if (m_kk > 1) {
        throw CanteraError("initThermo",
                           "stoichiometric substances may only contain one species.");
    }
    doublereal tmin = m_spthermo->minTemp();
    doublereal tmax = m_spthermo->maxTemp();
    if (tmin > 0.0) {
        m_tmin = tmin;
    }
    if (tmax > 0.0) {
        m_tmax = tmax;
    }
    m_p0 = refPressure();

    m_h0_RT.resize(m_kk);
    m_cp0_R.resize(m_kk);
    m_s0_R.resize(m_kk);

    // Put the object on a valid temperature point.
    double tnow = 300.;
    if (tnow > tmin && tnow < tmax) {

    } else {
        tnow = 0.1 * (9 * tmin + tmax);
    }
    setState_TP(tnow, m_p0);
}

void StoichSubstance::_updateThermo() const
{
    doublereal tnow = temperature();
    if (m_tlast != tnow) {
        m_spthermo->update(tnow, &m_cp0_R[0], &m_h0_RT[0],
                           &m_s0_R[0]);
        m_tlast = tnow;
    }
}

doublereal StoichSubstance::pressure() const
{
    return m_press;
}

void StoichSubstance::setPressure(doublereal p)
{
    m_press = p;
}

void StoichSubstance::getActivityConcentrations(doublereal* c) const
{
    c[0] = 1.0;
}

doublereal StoichSubstance::standardConcentration(size_t k) const
{
    return 1.0;
}

doublereal StoichSubstance::logStandardConc(size_t k) const
{
    return 0.0;
}

void StoichSubstance::getStandardChemPotentials(doublereal*  mu0) const
{
    mu0[0] = gibbs_mole();
}

void StoichSubstance::
getUnitsStandardConc(double* uA, int k, int sizeUA) const
{
    for (int i = 0; i < sizeUA; i++) {
        uA[i] = 0.0;
    }
}

void StoichSubstance::getChemPotentials_RT(doublereal* mu) const
{
    mu[0] = gibbs_mole() / (GasConstant * temperature());
}

void StoichSubstance::getChemPotentials(doublereal* mu) const
{
    mu[0] = gibbs_mole();
}

void StoichSubstance::getElectrochemPotentials(doublereal* mu) const
{
    getChemPotentials(mu);
}

void StoichSubstance::getPartialMolarEnthalpies(doublereal* hbar) const
{
    hbar[0] = enthalpy_mole();
}

void StoichSubstance::getPartialMolarEntropies(doublereal* sbar) const
{
    sbar[0] = entropy_mole();
}

void StoichSubstance::getPartialMolarVolumes(doublereal* vbar) const
{
    vbar[0] = 1.0 / molarDensity();
}

void StoichSubstance::getEnthalpy_RT(doublereal* hrt) const
{
    hrt[0] = enthalpy_mole() / (GasConstant * temperature());
}

void StoichSubstance::getEntropy_R(doublereal* sr) const
{
    sr[0] = entropy_mole() / GasConstant;
}

void StoichSubstance::getGibbs_RT(doublereal* grt) const
{
    grt[0] =  gibbs_mole() / (GasConstant * temperature());
}

void StoichSubstance::getPureGibbs(doublereal* gpure) const
{
    gpure[0] = gibbs_mole();
}

void StoichSubstance::getCp_R(doublereal* cpr) const
{
    cpr[0] = cp_mole() / GasConstant;
}

void StoichSubstance::getStandardVolumes(doublereal* vol) const
{
    vol[0] = 1.0 / molarDensity();
}

void StoichSubstance::getEnthalpy_RT_ref(doublereal* hrt) const
{
    _updateThermo();
    hrt[0] = m_h0_RT[0];
}

void StoichSubstance::getGibbs_RT_ref(doublereal* grt) const
{
    _updateThermo();
    grt[0] = m_h0_RT[0] - m_s0_R[0];
}

void StoichSubstance::getGibbs_ref(doublereal* g) const
{
    getGibbs_RT_ref(g);
    g[0] *= GasConstant * temperature();
}

void StoichSubstance::getEntropy_R_ref(doublereal* er) const
{
    _updateThermo();
    er[0] = m_s0_R[0];
}

void StoichSubstance::getCp_R_ref(doublereal* cprt) const
{
    _updateThermo();
    cprt[0] = m_cp0_R[0];
}

void StoichSubstance::setParameters(int n, double* const c)
{
    double rho = c[0];
    setDensity(rho);
}

void StoichSubstance::getParameters(int& n, double* const c) const
{
    double rho = density();
    c[0] = rho;
}

void StoichSubstance::setParametersFromXML(const XML_Node& eosdata)
{
    eosdata._require("model","StoichSubstance");
    doublereal rho = ctml::getFloat(eosdata, "density", "toSI");
    setDensity(rho);
}

}