/**
 *   @file PureFluidPhase.cpp
 *   Definitions for a ThermoPhase object for a pure fluid phase consisting
 *   of gas, liquid, mixed-gas-liquid
 *   and supercritical fluid (see \ref thermoprops
 *   and class \link Cantera::PureFluidPhase PureFluidPhase\endlink).
 */
#include "cantera/base/xml.h"
#include "cantera/thermo/PureFluidPhase.h"

#ifdef WITH_PURE_FLUIDS

#include "cantera/tpx/Sub.h"
#include "cantera/tpx/utils.h"

#include <cstdlib>
#include <iomanip>
#include <fstream>

using std::string;
using std::endl;
using std::setw;

namespace Cantera
{

// Base Constructor
PureFluidPhase::PureFluidPhase() :
    ThermoPhase(),
    m_sub(0),
    m_subflag(0),
    m_mw(-1.0),
    m_verbose(false)
{
}

// CopyConstructor
PureFluidPhase::PureFluidPhase(const PureFluidPhase& right) :
    ThermoPhase(),
    m_sub(0),
    m_subflag(0),
    m_mw(-1.0),
    m_verbose(false)
{
    *this = right;
}

//! Assignment operator
/*!
 * @param right Object to be copied
 */
PureFluidPhase& PureFluidPhase::operator=(const PureFluidPhase& right)
{
    if (&right != this) {
        ThermoPhase::operator=(right);
        if (m_sub) {
            delete m_sub;
        }
        m_subflag    = right.m_subflag;
        m_sub        = tpx::GetSub(m_subflag);
        m_mw         = right.m_mw;
        m_verbose    = right.m_verbose;
    }
    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* PureFluidPhase::duplMyselfAsThermoPhase() const
{
    PureFluidPhase* igp = new PureFluidPhase(*this);
    return (ThermoPhase*) igp;
}




PureFluidPhase::~PureFluidPhase()
{
    delete m_sub;
}

void PureFluidPhase::
initThermo()
{
    if (m_sub) {
        delete m_sub;
    }
    m_sub = tpx::GetSub(m_subflag);
    if (m_sub == 0) {
        throw CanteraError("PureFluidPhase::initThermo",
                           "could not create new substance object.");
    }
    m_mw = m_sub->MolWt();
    setMolecularWeight(0,m_mw);
    double one = 1.0;
    setMoleFractions(&one);
    double cp0_R, h0_RT, s0_R, T0, p;
    T0 = 298.15;
    if (T0 < m_sub->Tcrit()) {
        m_sub->Set(tpx::TX, T0, 1.0);
        p = 0.01*m_sub->P();
    } else {
        p = 0.001*m_sub->Pcrit();
    }
    p = 0.001 * p;
    m_sub->Set(tpx::TP, T0, p);

    m_spthermo->update_one(0, T0, &cp0_R, &h0_RT, &s0_R);
    double s_R = s0_R - log(p/refPressure());
    m_sub->setStdState(h0_RT*GasConstant*298.15/m_mw,
                       s_R*GasConstant/m_mw, T0, p);
    if (m_verbose) {
        writelog("PureFluidPhase::initThermo: initialized phase "
                 +id()+"\n");
    }
}

void PureFluidPhase::
setParametersFromXML(const XML_Node& eosdata)
{
    eosdata._require("model","PureFluid");
    m_subflag = atoi(eosdata["fluid_type"].c_str());
    if (m_subflag < 0)
        throw CanteraError("PureFluidPhase::setParametersFromXML",
                           "missing or negative substance flag");
}

doublereal PureFluidPhase::
enthalpy_mole() const
{
    setTPXState();
    doublereal h = m_sub->h() * m_mw;
    check(h);
    return h;
}

doublereal PureFluidPhase::
intEnergy_mole() const
{
    setTPXState();
    doublereal u = m_sub->u() * m_mw;
    check(u);
    return u;
}

doublereal PureFluidPhase::
entropy_mole() const
{
    setTPXState();
    doublereal s = m_sub->s() * m_mw;
    check(s);
    return s;
}

doublereal PureFluidPhase::
gibbs_mole() const
{
    setTPXState();
    doublereal g = m_sub->g() * m_mw;
    check(g);
    return g;
}

doublereal PureFluidPhase::
cp_mole() const
{
    setTPXState();
    doublereal cp = m_sub->cp() * m_mw;
    check(cp);
    return cp;
}

doublereal PureFluidPhase::
cv_mole() const
{
    setTPXState();
    doublereal cv = m_sub->cv() * m_mw;
    check(cv);
    return cv;
}

doublereal PureFluidPhase::
pressure() const
{
    setTPXState();
    doublereal p = m_sub->P();
    check(p);
    return p;
}
//====================================================================================================================
void PureFluidPhase::
setPressure(doublereal p)
{
    Set(tpx::TP, temperature(), p);
    setDensity(1.0/m_sub->v());
    check();
}
//====================================================================================================================
void PureFluidPhase::Set(int n, double x, double y) const
{
    try {
        m_sub->Set(n, x, y);
    } catch (tpx::TPX_Error) {
        reportTPXError();
    }
}
//====================================================================================================================
void PureFluidPhase::setTPXState() const
{
    Set(tpx::TV, temperature(), 1.0/density());
}
//====================================================================================================================
void PureFluidPhase::check(doublereal v) const
{
    if (m_sub->Error() || v == tpx::Undef) {
        throw CanteraError("PureFluidPhase",string(tpx::errorMsg(
                               m_sub->Error())));
    }
}
//====================================================================================================================
void PureFluidPhase::reportTPXError() const
{
    string msg = tpx::TPX_Error::ErrorMessage;
    string proc = "tpx::"+tpx::TPX_Error::ErrorProcedure;
    throw CanteraError(proc,msg);
}
//====================================================================================================================

doublereal PureFluidPhase::isothermalCompressibility() const
{
    return m_sub->isothermalCompressibility();
}
//====================================================================================================================
doublereal PureFluidPhase::thermalExpansionCoeff() const
{
    return m_sub->thermalExpansionCoeff();
}
//====================================================================================================================
tpx::Substance& PureFluidPhase::TPX_Substance()
{
    return *m_sub;
}
//====================================================================================================================
// Returns an array of partial molar enthalpies for the species
// in the mixture. Units (J/kmol)
/*
 * @param hbar    Output vector of species partial molar enthalpies.
 *                Length: m_kk. units are J/kmol.
 */
void  PureFluidPhase::getPartialMolarEnthalpies(doublereal* hbar) const
{
    hbar[0] = enthalpy_mole();
}
//====================================================================================================================
// Returns an array of partial molar entropies of the species in the
// solution. Units: J/kmol/K.
/*
 * @param sbar    Output vector of species partial molar entropies.
 *                Length = m_kk. units are J/kmol/K.
 */
void  PureFluidPhase::getPartialMolarEntropies(doublereal* sbar) const
{
    sbar[0] = entropy_mole();
}
//====================================================================================================================
// Return an array of partial molar internal energies for the
// species in the mixture.  Units: J/kmol.
/*
 * @param ubar    Output vector of species partial molar internal energies.
 *                Length = m_kk. units are J/kmol.
 */
void  PureFluidPhase::getPartialMolarIntEnergies(doublereal* ubar) const
{
    ubar[0] = intEnergy_mole();
}
//====================================================================================================================
// Return an array of partial molar heat capacities for the
// species in the mixture.  Units: J/kmol/K
/*
 * @param cpbar   Output vector of species partial molar heat
 *                capacities at constant pressure.
 *                Length = m_kk. units are J/kmol/K.
 */
void  PureFluidPhase::getPartialMolarCp(doublereal* cpbar) const
{
    cpbar[0] = cp_mole();
}
//====================================================================================================================
// Return an array of partial molar volumes for the
// species in the mixture. Units: m^3/kmol.
/*
 *  @param vbar   Output vector of species partial molar volumes.
 *                Length = m_kk. units are m^3/kmol.
 */
void  PureFluidPhase::getPartialMolarVolumes(doublereal* vbar) const
{
    vbar[0] = 1.0 / molarDensity();
}
//====================================================================================================================
int PureFluidPhase::standardStateConvention() const
{
    return cSS_CONVENTION_TEMPERATURE;
}
//====================================================================================================================
void  PureFluidPhase::getActivityConcentrations(doublereal* c) const
{
    c[0] = 1.0;
}
//====================================================================================================================
doublereal PureFluidPhase::standardConcentration(size_t k) const
{
    return 1.0;
}
//====================================================================================================================
void  PureFluidPhase::getActivities(doublereal* a) const
{
    a[0] = 1.0;
}
//====================================================================================================================
// Get the array of chemical potentials at unit activity for the species
// at their standard states at the current <I>T</I> and <I>P</I> of the solution.
/*
 * These are the standard state chemical potentials \f$ \mu^0_k(T,P)
 * \f$. The values are evaluated at the current
 * temperature and pressure of the solution
 *
 * @param mu      Output vector of chemical potentials.
 *                Length: m_kk.
 */
void  PureFluidPhase::getStandardChemPotentials(doublereal* mu) const
{
    mu[0] = gibbs_mole();
}
//====================================================================================================================
//   Get the nondimensional Enthalpy functions for the species
//   at their standard states at the current <I>T</I> and <I>P</I> of the solution.
/*
 * @param hrt      Output vector of  nondimensional standard state enthalpies.
 *                 Length: m_kk.
 */
void PureFluidPhase::getEnthalpy_RT(doublereal* hrt) const
{
    doublereal rt = _RT();
    doublereal h = enthalpy_mole();
    hrt[0] = h / rt;
}
//====================================================================================================================
//   Get the array of nondimensional Entropy functions for the
//   standard state species at the current <I>T</I> and <I>P</I> of the solution.
/*
 * @param sr   Output vector of  nondimensional standard state entropies.
 *             Length: m_kk.
 */
void PureFluidPhase::getEntropy_R(doublereal* sr) const
{
    doublereal s = entropy_mole();
    sr[0] = s / GasConstant;
}
//====================================================================================================================
// Get the nondimensional Gibbs functions for the species
// in their standard states at the current <I>T</I> and <I>P</I> of the solution.
/*
 * @param grt  Output vector of nondimensional standard state gibbs free energies
 *             Length: m_kk.
 */
void  PureFluidPhase::getGibbs_RT(doublereal* grt) const
{
    doublereal rt = _RT();
    doublereal g = gibbs_mole();
    grt[0] = g / rt;
}
//====================================================================================================================
//  Returns the vector of nondimensional enthalpies of the reference state at the current temperature
//  of the solution and the reference pressure for the species.
/*
 *  This base function will throw a CanteraException unless
 *  it is overwritten in a derived class.
 *
 * @param hrt     Output vector containing the nondimensional reference state enthalpies
 *                Length: m_kk.
 */
void PureFluidPhase::getEnthalpy_RT_ref(doublereal* hrt) const
{
    double psave = pressure();
    double t = temperature();
    //double pref = m_spthermo->refPressure();
    double plow = 1.0E-8;
    Set(tpx::TP, t, plow);
    getEnthalpy_RT(hrt);
    Set(tpx::TP, t, psave);

}
//====================================================================================================================
//  Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature
//  of the solution and the reference pressure for the species.
/*
 * @param grt     Output vector containing the nondimensional reference state
 *                Gibbs Free energies.  Length: m_kk.
 */
void  PureFluidPhase::getGibbs_RT_ref(doublereal* grt) const
{
    double psave = pressure();
    double t = temperature();
    double pref = m_spthermo->refPressure();
    double plow = 1.0E-8;
    Set(tpx::TP, t, plow);
    getGibbs_RT(grt);
    grt[0] += log(pref/plow);
    Set(tpx::TP, t, psave);
}
//====================================================================================================================
//  Returns the vector of the gibbs function of the reference state at the current temperature
//  of the solution and the reference pressure for the species.
/*
 *  units = J/kmol
 *
 * @param g       Output vector containing the  reference state
 *                Gibbs Free energies.  Length: m_kk. Units: J/kmol.
 */
void PureFluidPhase::getGibbs_ref(doublereal* g) const
{
    getGibbs_RT_ref(g);
    g[0] *= (GasConstant * temperature());
}
//====================================================================================================================
//  Returns the vector of nondimensional entropies of the reference state at the current temperature
//  of the solution and the reference pressure for each species.
/*
 * @param er      Output vector containing the nondimensional reference state
 *                entropies.  Length: m_kk.
 */
void PureFluidPhase::getEntropy_R_ref(doublereal* er) const
{
    double psave = pressure();
    double t = temperature();
    double pref = m_spthermo->refPressure();
    double plow = 1.0E-8;
    Set(tpx::TP, t, plow);
    getEntropy_R(er);
    er[0] -= log(pref/plow);
    Set(tpx::TP, t, psave);
}
//====================================================================================================================
// critical temperature
doublereal PureFluidPhase::critTemperature() const
{
    return m_sub->Tcrit();
}
//====================================================================================================================
/// critical pressure
doublereal PureFluidPhase::critPressure() const
{
    return m_sub->Pcrit();
}
//====================================================================================================================
/// critical density
doublereal PureFluidPhase::critDensity() const
{
    return 1.0/m_sub->Vcrit();
}
//====================================================================================================================

/// saturation temperature
doublereal PureFluidPhase::satTemperature(doublereal p) const
{
    try {
        doublereal ts = m_sub->Tsat(p);
        return ts;
    } catch (tpx::TPX_Error) {
        reportTPXError();
        return -1.0;
    }
}
//====================================================================================================================
void PureFluidPhase::setState_HP(doublereal h, doublereal p,
                                 doublereal tol)
{
    Set(tpx::HP, h, p);
    setState_TR(m_sub->Temp(), 1.0/m_sub->v());
    check();
}
//====================================================================================================================
void PureFluidPhase::setState_UV(doublereal u, doublereal v,
                                 doublereal tol)
{
    Set(tpx::UV, u, v);
    setState_TR(m_sub->Temp(), 1.0/m_sub->v());
    check();
}
//====================================================================================================================
void PureFluidPhase::setState_SV(doublereal s, doublereal v,
                                 doublereal tol)
{
    Set(tpx::SV, s, v);
    setState_TR(m_sub->Temp(), 1.0/m_sub->v());
    check();
}
//====================================================================================================================
void PureFluidPhase::setState_SP(doublereal s, doublereal p,
                                 doublereal tol)
{
    Set(tpx::SP, s, p);
    setState_TR(m_sub->Temp(), 1.0/m_sub->v());
    check();
}
//====================================================================================================================
// saturation pressure
doublereal PureFluidPhase::satPressure(doublereal t) const
{
    doublereal vsv = m_sub->v();
    try {
        Set(tpx::TV,t,vsv);
        doublereal ps = m_sub->Ps();
        return ps;
    } catch (tpx::TPX_Error) {
        reportTPXError();
        return -1.0;
    }
}
//====================================================================================================================
doublereal PureFluidPhase::vaporFraction() const
{
    setTPXState();
    doublereal x = m_sub->x();
    check(x);
    return x;
}
//====================================================================================================================
void PureFluidPhase::setState_Tsat(doublereal t, doublereal x)
{
    setTemperature(t);
    setTPXState();
    Set(tpx::TX, t, x);
    setDensity(1.0/m_sub->v());
    check();
}
//====================================================================================================================
void PureFluidPhase::setState_Psat(doublereal p, doublereal x)
{
    setTPXState();
    Set(tpx::PX, p, x);
    setTemperature(m_sub->Temp());
    setDensity(1.0/m_sub->v());
    check();
}

//====================================================================================================================
/**
 * Format a summary of the mixture state for output.
 */
std::string PureFluidPhase::report(bool show_thermo) const
{


    char p[800];
    string s = "";
    try {
        if (name() != "") {
            sprintf(p, " \n  %s:\n", name().c_str());
            s += p;
        }
        sprintf(p, " \n       temperature    %12.6g  K\n", temperature());
        s += p;
        sprintf(p, "          pressure    %12.6g  Pa\n", pressure());
        s += p;
        sprintf(p, "           density    %12.6g  kg/m^3\n", density());
        s += p;
        sprintf(p, "  mean mol. weight    %12.6g  amu\n", meanMolecularWeight());
        s += p;

        if (eosType() == cPureFluid) {
            double xx = ((PureFluidPhase*)(this))->vaporFraction();
            sprintf(p, "    vapor fraction    %12.6g \n",
                    xx); //th.vaporFraction());
            s += p;
        }

        doublereal phi = electricPotential();
        if (phi != 0.0) {
            sprintf(p, "         potential    %12.6g  V\n", phi);
            s += p;
        }
        if (show_thermo) {
            sprintf(p, " \n");
            s += p;
            sprintf(p, "                          1 kg            1 kmol\n");
            s += p;
            sprintf(p, "                       -----------      ------------\n");
            s += p;
            sprintf(p, "          enthalpy    %12.6g     %12.4g     J\n",
                    enthalpy_mass(), enthalpy_mole());
            s += p;
            sprintf(p, "   internal energy    %12.6g     %12.4g     J\n",
                    intEnergy_mass(), intEnergy_mole());
            s += p;
            sprintf(p, "           entropy    %12.6g     %12.4g     J/K\n",
                    entropy_mass(), entropy_mole());
            s += p;
            sprintf(p, "    Gibbs function    %12.6g     %12.4g     J\n",
                    gibbs_mass(), gibbs_mole());
            s += p;
            sprintf(p, " heat capacity c_p    %12.6g     %12.4g     J/K\n",
                    cp_mass(), cp_mole());
            s += p;
            try {
                sprintf(p, " heat capacity c_v    %12.6g     %12.4g     J/K\n",
                        cv_mass(), cv_mole());
                s += p;
            } catch (CanteraError& err) {
                err.save();
                sprintf(p, " heat capacity c_v    <not implemented>       \n");
                s += p;
            }
        }

        size_t kk = nSpecies();
        vector_fp x(kk);
        vector_fp y(kk);
        vector_fp mu(kk);
        getMoleFractions(&x[0]);
        getMassFractions(&y[0]);
        getChemPotentials(&mu[0]);
        doublereal rt = GasConstant * temperature();
        //if (th.nSpecies() > 1) {

        if (show_thermo) {
            sprintf(p, " \n                           X     "
                    "            Y          Chem. Pot. / RT    \n");
            s += p;
            sprintf(p, "                     -------------     "
                    "------------     ------------\n");
            s += p;
            for (size_t k = 0; k < kk; k++) {
                if (x[k] > SmallNumber) {
                    sprintf(p, "%18s   %12.6g     %12.6g     %12.6g\n",
                            speciesName(k).c_str(), x[k], y[k], mu[k]/rt);
                } else {
                    sprintf(p, "%18s   %12.6g     %12.6g     \n",
                            speciesName(k).c_str(), x[k], y[k]);
                }
                s += p;
            }
        } else {
            sprintf(p, " \n                           X"
                    "Y\n");
            s += p;
            sprintf(p, "                     -------------"
                    "     ------------\n");
            s += p;
            for (size_t k = 0; k < kk; k++) {
                sprintf(p, "%18s   %12.6g     %12.6g\n",
                        speciesName(k).c_str(), x[k], y[k]);
                s += p;
            }
        }
    }
    //}
    catch (CanteraError& err) {
        err.save();
    }
    return s;
}
//====================================================================================================================
/*
 * Format a summary of the mixture state for output.
 */
void PureFluidPhase::reportCSV(std::ofstream& csvFile) const
{


    csvFile.precision(3);
    int tabS = 15;
    int tabM = 30;
    int tabL = 40;
    try {
        if (name() != "") {
            csvFile << "\n"+name()+"\n\n";
        }
        csvFile << setw(tabL) << "temperature (K) =" << setw(tabS) << temperature() << endl;
        csvFile << setw(tabL) << "pressure (Pa) =" << setw(tabS) << pressure() << endl;
        csvFile << setw(tabL) << "density (kg/m^3) =" << setw(tabS) << density() << endl;
        csvFile << setw(tabL) << "mean mol. weight (amu) =" << setw(tabS) << meanMolecularWeight() << endl;
        csvFile << setw(tabL) << "potential (V) =" << setw(tabS) << electricPotential() << endl;
        if (eosType() == cPureFluid) {
            double xx = ((PureFluidPhase*)(this))->vaporFraction();
            csvFile << setw(tabL) << "vapor fraction = " << setw(tabS) << xx << endl;
        }
        csvFile << endl;

        csvFile << setw(tabL) << "enthalpy (J/kg) = " << setw(tabS) << enthalpy_mass() << setw(tabL) << "enthalpy (J/kmol) = " << setw(tabS) << enthalpy_mole() << endl;
        csvFile << setw(tabL) << "internal E (J/kg) = " << setw(tabS) << intEnergy_mass() << setw(tabL) << "internal E (J/kmol) = " << setw(tabS) << intEnergy_mole() << endl;
        csvFile << setw(tabL) << "entropy (J/kg) = " << setw(tabS) << entropy_mass() << setw(tabL) << "entropy (J/kmol) = " << setw(tabS) << entropy_mole() << endl;
        csvFile << setw(tabL) << "Gibbs (J/kg) = " << setw(tabS) << gibbs_mass() << setw(tabL) << "Gibbs (J/kmol) = " << setw(tabS) << gibbs_mole() << endl;
        csvFile << setw(tabL) << "heat capacity c_p (J/K/kg) = " << setw(tabS) << cp_mass() << setw(tabL) << "heat capacity c_p (J/K/kmol) = " << setw(tabS) << cp_mole() << endl;
        csvFile << setw(tabL) << "heat capacity c_v (J/K/kg) = " << setw(tabS) << cv_mass() << setw(tabL) << "heat capacity c_v (J/K/kmol) = " << setw(tabS) << cv_mole() << endl;

        csvFile.precision(8);

        size_t kk = nSpecies();
        std::vector<double> x(kk, 0.0);
        std::vector<double> y(kk, 0.0);
        std::vector<double> mu(kk, 0.0);
        std::vector<double> a(kk, 0.0);
        std::vector<double> ac(kk, 0.0);
        std::vector<double> hbar(kk, 0.0);
        std::vector<double> sbar(kk, 0.0);
        std::vector<double> ubar(kk, 0.0);
        std::vector<double> cpbar(kk, 0.0);
        std::vector<double> vbar(kk, 0.0);
        std::vector<std::string> pNames;
        std::vector<std::vector<double> > data;

        getMoleFractions(&x[0]);
        pNames.push_back("X");
        data.push_back(x);
        try {
            getMassFractions(&y[0]);
            pNames.push_back("Y");
            data.push_back(y);
        } catch (CanteraError& err) {
            err.save();
        }
        try {
            getChemPotentials(&mu[0]);
            pNames.push_back("Chem. Pot (J/kmol)");
            data.push_back(mu);
        } catch (CanteraError& err) {
            err.save();
        }
        try {
            getActivities(&a[0]);
            pNames.push_back("Activity");
            data.push_back(a);
        } catch (CanteraError& err) {
            err.save();
        }
        try {
            getActivityCoefficients(&ac[0]);
            pNames.push_back("Act. Coeff.");
            data.push_back(ac);
        } catch (CanteraError& err) {
            err.save();
        }
        try {
            getPartialMolarEnthalpies(&hbar[0]);
            pNames.push_back("Part. Mol Enthalpy (J/kmol)");
            data.push_back(hbar);
        } catch (CanteraError& err) {
            err.save();
        }
        try {
            getPartialMolarEntropies(&sbar[0]);
            pNames.push_back("Part. Mol. Entropy (J/K/kmol)");
            data.push_back(sbar);
        } catch (CanteraError& err) {
            err.save();
        }
        try {
            getPartialMolarIntEnergies(&ubar[0]);
            pNames.push_back("Part. Mol. Energy (J/kmol)");
            data.push_back(ubar);
        } catch (CanteraError& err) {
            err.save();
        }
        try {
            getPartialMolarCp(&cpbar[0]);
            pNames.push_back("Part. Mol. Cp (J/K/kmol");
            data.push_back(cpbar);
        } catch (CanteraError& err) {
            err.save();
        }
        try {
            getPartialMolarVolumes(&vbar[0]);
            pNames.push_back("Part. Mol. Cv (J/K/kmol)");
            data.push_back(vbar);
        } catch (CanteraError& err) {
            err.save();
        }

        csvFile << endl << setw(tabS) << "Species,";
        for (int i = 0; i < (int)pNames.size(); i++) {
            csvFile << setw(tabM) << pNames[i] << ",";
        }
        csvFile << endl;
        /*
        csvFile.fill('-');
        csvFile << setw(tabS+(tabM+1)*pNames.size()) << "-\n";
        csvFile.fill(' ');
             */
        for (size_t k = 0; k < kk; k++) {
            csvFile << setw(tabS) << speciesName(k) + ",";
            if (x[k] > SmallNumber) {
                for (int i = 0; i < (int)pNames.size(); i++) {
                    csvFile << setw(tabM) << data[i][k] << ",";
                }
                csvFile << endl;
            } else {
                for (int i = 0; i < (int)pNames.size(); i++) {
                    csvFile << setw(tabM) << 0 << ",";
                }
                csvFile << endl;
            }
        }
    } catch (CanteraError& err) {
        err.save();
    }
}
}

#endif  // WITH_PURE_FLUIDS