Mu0Poly.cpp

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/**
 *  @file Mu0Poly.cpp
 *  Definitions for a single-species standard state object derived
 *  from \link Cantera::SpeciesThermoInterpType SpeciesThermoInterpType\endlink  based
 *  on a piecewise constant mu0 interpolation
 *  (see \ref spthermo and class \link Cantera::Mu0Poly Mu0Poly\endlink).
 */
#include "cantera/thermo/Mu0Poly.h"
#include "cantera/base/ctexceptions.h"
#include "cantera/thermo/speciesThermoTypes.h"
#include "cantera/thermo/SpeciesThermo.h"
#include "cantera/base/xml.h"
#include "cantera/base/ctml.h"
#include "cantera/base/stringUtils.h"

using namespace std;
using namespace ctml;

namespace Cantera
{
Mu0Poly::Mu0Poly() : m_numIntervals(0),
    m_H298(0.0)
{
}

Mu0Poly::Mu0Poly(size_t n, doublereal tlow, doublereal thigh,
                 doublereal pref,
                 const doublereal* coeffs) :
    SpeciesThermoInterpType(n, tlow, thigh, pref),
    m_numIntervals(0),
    m_H298(0.0)
{
    processCoeffs(coeffs);
}

Mu0Poly::Mu0Poly(const Mu0Poly& b)
    : SpeciesThermoInterpType(b),
      m_numIntervals(b.m_numIntervals),
      m_H298(b.m_H298),
      m_t0_int(b.m_t0_int),
      m_mu0_R_int(b.m_mu0_R_int),
      m_h0_R_int(b.m_h0_R_int),
      m_s0_R_int(b.m_s0_R_int),
      m_cp0_R_int(b.m_cp0_R_int)
{
}

Mu0Poly& Mu0Poly::operator=(const Mu0Poly& b)
{
    if (&b != this) {
        SpeciesThermoInterpType::operator=(b);
        m_numIntervals = b.m_numIntervals;
        m_H298         = b.m_H298;
        m_t0_int       = b.m_t0_int;
        m_mu0_R_int    = b.m_mu0_R_int;
        m_h0_R_int     = b.m_h0_R_int;
        m_s0_R_int     = b.m_s0_R_int;
        m_cp0_R_int    = b.m_cp0_R_int;
    }
    return *this;
}

SpeciesThermoInterpType*
Mu0Poly::duplMyselfAsSpeciesThermoInterpType() const
{
    return new Mu0Poly(*this);
}

void  Mu0Poly::
updateProperties(const doublereal* tt,  doublereal* cp_R,
                 doublereal* h_RT, doublereal* s_R) const
{
    size_t j = m_numIntervals;
    double T = *tt;
    for (size_t i = 0; i < m_numIntervals; i++) {
        double T2 =  m_t0_int[i+1];
        if (T <=T2) {
            j = i;
            break;
        }
    }
    double T1 = m_t0_int[j];
    double cp_Rj = m_cp0_R_int[j];

    doublereal rt = 1.0/T;
    cp_R[m_index] = cp_Rj;
    h_RT[m_index] = rt*(m_h0_R_int[j] + (T - T1) * cp_Rj);
    s_R[m_index]  = m_s0_R_int[j] + cp_Rj * (log(T/T1));
}

void  Mu0Poly::
updatePropertiesTemp(const doublereal T,
                     doublereal* cp_R,
                     doublereal* h_RT,
                     doublereal* s_R) const
{
    updateProperties(&T, cp_R, h_RT, s_R);
}

void Mu0Poly::reportParameters(size_t& n, int& type,
                               doublereal& tlow, doublereal& thigh,
                               doublereal& pref,
                               doublereal* const coeffs) const
{
    warn_deprecated("Mu0Poly::reportParameters");
    n = m_index;
    type = MU0_INTERP;
    tlow = m_lowT;
    thigh = m_highT;
    pref = m_Pref;
    coeffs[0] = int(m_numIntervals)+1;
    coeffs[1] = m_H298 * GasConstant;
    int j = 2;
    for (size_t i = 0; i < m_numIntervals+1; i++) {
        coeffs[j] = m_t0_int[i];
        coeffs[j+1] = m_mu0_R_int[i] * GasConstant;
        j += 2;
    }
}

void Mu0Poly::modifyParameters(doublereal* coeffs)
{
    processCoeffs(coeffs);
}

void installMu0ThermoFromXML(const std::string& speciesName,
                             SpeciesThermo& sp, size_t k,
                             const XML_Node* Mu0Node_ptr)
{

    doublereal tmin, tmax;
    bool dimensionlessMu0Values = false;
    const XML_Node& Mu0Node = *Mu0Node_ptr;

    tmin = fpValue(Mu0Node["Tmin"]);
    tmax = fpValue(Mu0Node["Tmax"]);
    doublereal pref = fpValue(Mu0Node["Pref"]);

    doublereal h298 = 0.0;
    if (Mu0Node.hasChild("H298")) {
        h298 = getFloat(Mu0Node, "H298", "actEnergy");
    }

    size_t numPoints = 1;
    if (Mu0Node.hasChild("numPoints")) {
        numPoints = getInteger(Mu0Node, "numPoints");
    }

    vector_fp cValues(numPoints);
    const XML_Node* valNode_ptr =
        getByTitle(const_cast<XML_Node&>(Mu0Node), "Mu0Values");
    if (!valNode_ptr) {
        throw CanteraError("installMu0ThermoFromXML",
                           "missing required while processing "
                           + speciesName);
    }
    getFloatArray(*valNode_ptr, cValues, true, "actEnergy");
    /*
     * Check to see whether the Mu0's were input in a dimensionless
     * form. If they were, then the assumed temperature needs to be
     * adjusted from the assumed T = 273.15
     */
    string uuu = (*valNode_ptr)["units"];
    if (uuu == "Dimensionless") {
        dimensionlessMu0Values = true;
    }
    size_t ns = cValues.size();
    if (ns != numPoints) {
        throw CanteraError("installMu0ThermoFromXML",
                           "numPoints inconsistent while processing "
                           + speciesName);
    }

    vector_fp cTemperatures(numPoints);
    const XML_Node* tempNode_ptr =
        getByTitle(const_cast<XML_Node&>(Mu0Node), "Mu0Temperatures");
    if (!tempNode_ptr) {
        throw CanteraError("installMu0ThermoFromXML",
                           "missing required while processing + "
                           + speciesName);
    }
    getFloatArray(*tempNode_ptr, cTemperatures, false);
    ns = cTemperatures.size();
    if (ns != numPoints) {
        throw CanteraError("installMu0ThermoFromXML",
                           "numPoints inconsistent while processing "
                           + speciesName);
    }

    /*
     * Fix up dimensionless Mu0 values if input
     */
    if (dimensionlessMu0Values) {
        for (size_t i = 0; i < numPoints; i++) {
            cValues[i] *= cTemperatures[i] / 273.15;
        }
    }


    vector_fp c(2 + 2 * numPoints);

    c[0] = static_cast<double>(numPoints);
    c[1] = h298;
    for (size_t i = 0; i < numPoints; i++) {
        c[2+i*2]   = cTemperatures[i];
        c[2+i*2+1] = cValues[i];
    }

    sp.install(speciesName, k, MU0_INTERP, &c[0], tmin, tmax, pref);
}

void Mu0Poly::processCoeffs(const doublereal* coeffs)
{
    size_t i, iindex;
    double T1, T2;
    size_t nPoints = (size_t) coeffs[0];
    if (nPoints < 2) {
        throw CanteraError("Mu0Poly",
                           "nPoints must be >= 2");
    }
    m_numIntervals = nPoints - 1;
    m_H298       = coeffs[1] / GasConstant;
    size_t iT298 = 0;
    /*
     * Resize according to the number of points
     */
    m_t0_int.resize(nPoints);
    m_h0_R_int.resize(nPoints);
    m_s0_R_int.resize(nPoints);
    m_cp0_R_int.resize(nPoints);
    m_mu0_R_int.resize(nPoints);
    /*
     * Calculate the T298 interval and make sure that
     * the temperatures are strictly monotonic.
     * Also distribute the data into the internal arrays.
     */
    bool ifound = false;
    for (i = 0, iindex = 2; i < nPoints; i++) {
        T1 = coeffs[iindex];
        m_t0_int[i] = T1;
        m_mu0_R_int[i] =  coeffs[iindex+1] / GasConstant;
        if (T1 == 298.15) {
            iT298 = i;
            ifound = true;
        }
        if (i < nPoints - 1) {
            T2 = coeffs[iindex+2];
            if (T2 <= T1) {
                throw CanteraError("Mu0Poly",
                                   "Temperatures are not monotonic increasing");
            }
        }
        iindex += 2;
    }
    if (!ifound) {
        throw CanteraError("Mu0Poly",
                           "One temperature has to be 298.15");
    }

    /*
     * Starting from the interval with T298, we go up
     */
    doublereal mu2, s1, s2, h1, h2, cpi, deltaMu, deltaT;
    T1 = m_t0_int[iT298];
    doublereal mu1 = m_mu0_R_int[iT298];
    m_h0_R_int[iT298] = m_H298;
    m_s0_R_int[iT298] = - (mu1 - m_h0_R_int[iT298]) / T1;
    for (i = iT298; i < m_numIntervals; i++) {
        T1      = m_t0_int[i];
        s1      = m_s0_R_int[i];
        h1      = m_h0_R_int[i];
        mu1     = m_mu0_R_int[i];
        T2      = m_t0_int[i+1];
        mu2     = m_mu0_R_int[i+1];
        deltaMu = mu2 - mu1;
        deltaT  = T2 - T1;
        cpi = (deltaMu - T1 * s1 + T2 * s1) / (deltaT - T2 * log(T2/T1));
        h2 = h1 + cpi * deltaT;
        s2 = s1 + cpi * log(T2/T1);
        m_cp0_R_int[i]   = cpi;
        m_h0_R_int[i+1]  = h2;
        m_s0_R_int[i+1]  = s2;
        m_cp0_R_int[i+1] = cpi;
    }

    /*
     * Starting from the interval with T298, we go down
     */
    if (iT298 != 0) {
        T2 = m_t0_int[iT298];
        mu2 = m_mu0_R_int[iT298];
        m_h0_R_int[iT298] = m_H298;
        m_s0_R_int[iT298] = - (mu2 - m_h0_R_int[iT298]) / T2;
        for (i = iT298 - 1; i != npos; i--) {
            T1      = m_t0_int[i];
            mu1     = m_mu0_R_int[i];
            T2      = m_t0_int[i+1];
            mu2     = m_mu0_R_int[i+1];
            s2      = m_s0_R_int[i+1];
            h2      = m_h0_R_int[i+1];
            deltaMu = mu2 - mu1;
            deltaT  = T2 - T1;
            cpi = (deltaMu - T1 * s2 + T2 * s2) / (deltaT - T1 * log(T2/T1));
            h1 = h2 - cpi * deltaT;
            s1 = s2 - cpi * log(T2/T1);
            m_cp0_R_int[i]   = cpi;
            m_h0_R_int[i]    = h1;
            m_s0_R_int[i]    = s1;
            if (i == (m_numIntervals-1)) {
                m_cp0_R_int[i+1] = cpi;
            }
        }
    }
#ifdef DEBUG_HKM_NOT
    printf("    Temp     mu0(J/kmol)   cp0(J/kmol/K)   "
           " h0(J/kmol)   s0(J/kmol/K) \n");
    for (i = 0; i < nPoints; i++) {
        printf("%12.3g %12.5g %12.5g %12.5g %12.5g\n",
               m_t0_int[i],  m_mu0_R_int[i] * GasConstant,
               m_cp0_R_int[i]* GasConstant,
               m_h0_R_int[i]* GasConstant,
               m_s0_R_int[i]* GasConstant);
        fflush(stdout);
    }
#endif
}

}