StatMech.h

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/**
 *  @file StatMech.h
 *  Header for a single-species standard state object derived
 *  from
 */
/*
 * 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.
 */

#ifndef CT_STATMECH_H
#define CT_STATMECH_H

#include "cantera/base/global.h"
#include "SpeciesThermoInterpType.h"
#include "SpeciesThermoMgr.h"
#include <string>
#include <map>

namespace Cantera
{

// Statistical mechanics
/*!
 * @ingroup spthermo
 */
class StatMech : public SpeciesThermoInterpType
{

public:

    //! Empty constructor
    StatMech();


    //! constructor used in templated instantiations
    /*!
     * @param n            Species index
     * @param tlow         Minimum temperature
     * @param thigh        Maximum temperature
     * @param pref         reference pressure (Pa).
     * @param coeffs       Vector of coefficients used to set the
     *                     parameters for the standard state.
     */
    StatMech(int n, doublereal tlow, doublereal thigh, doublereal pref,
             const doublereal* coeffs, const std::string& my_name);

    //! copy constructor
    /*!
     * @param b object to be copied
     */
    StatMech(const StatMech& b);

    //! assignment operator
    /*!
     * @param b object to be copied
     */
    StatMech& operator=(const StatMech& b);

    //! Destructor
    virtual ~StatMech();

    //! duplicator
    virtual SpeciesThermoInterpType*
    duplMyselfAsSpeciesThermoInterpType() const;

    //! Returns the minimum temperature that the thermo
    //! parameterization is valid
    virtual doublereal minTemp() const;

    //! Returns the maximum temperature that the thermo
    //! parameterization is valid
    virtual doublereal maxTemp() const;

    //! Returns the reference pressure (Pa)
    virtual doublereal refPressure() const;

    //! Returns an integer representing the type of parameterization
    virtual int reportType() const;

    //! Returns an integer representing the species index
    virtual size_t speciesIndex() const;

    //! Build a series of maps for the properties needed for species
    int buildmap();

    //! Update the properties for this species, given a temperature polynomial
    /*!
     * This method is called with a pointer to an array containing the
     * functions of temperature needed by this  parameterization, and three
     * pointers to arrays where the computed property values should be
     * written. This method updates only one value in each array.
     *
     * \f[
     * \frac{C_p^0(T)}{R} = \frac{C_v^0(T)}{R} + 1
     * \f]
     *
     * Where,
     * \f[
     * \frac{C_v^0(T)}{R} = \frac{C_v^{tr}(T)}{R} + \frac{C_v^{vib}(T)}{R}
     * \f]
     *
     * Temperature Polynomial:
     *  tt[0] = t;
     *
     * @param tt      vector of temperature polynomials
     * @param cp_R    Vector of Dimensionless heat capacities. (length m_kk).
     * @param h_RT    Vector of Dimensionless enthalpies. (length m_kk).
     * @param s_R     Vector of Dimensionless entropies. (length m_kk).
     */
    virtual void updateProperties(const doublereal* tt,
                                  doublereal* cp_R, doublereal* h_RT, doublereal* s_R) const;


    //! Compute the reference-state property of one species
    /*!
     * Given temperature T in K, this method updates the values of the non-
     * dimensional heat capacity at constant pressure, enthalpy, and entropy,
     * at the reference pressure, Pref of one of the species. The species
     * index is used to reference into the cp_R, h_RT, and s_R arrays.
     *
     * @param temp    Temperature (Kelvin)
     * @param cp_R    Vector of Dimensionless heat capacities. (length m_kk).
     * @param h_RT    Vector of Dimensionless enthalpies. (length m_kk).
     * @param s_R     Vector of Dimensionless entropies. (length m_kk).
     */
    virtual void updatePropertiesTemp(const doublereal temp,
                                      doublereal* cp_R, doublereal* h_RT,
                                      doublereal* s_R) const;

    //! This utility function reports back the type of parameterization and
    //! all of the parameters for the species, index.
    /*!
     * All parameters are output variables
     *
     * @param n         Species index
     * @param type      Integer type of the standard type
     * @param tlow      output - Minimum temperature
     * @param thigh     output - Maximum temperature
     * @param pref      output - reference pressure (Pa).
     * @param coeffs    Vector of coefficients used to set the
     *                  parameters for the standard state. There are
     *                  12 of them, designed to be compatible
     *                  with the multiple temperature formulation.
     *      coeffs[0] is equal to one.
     *      coeffs[1] is min temperature
     *      coeffs[2] is max temperature
     *      coeffs[3+i] from i =0,9 are the coefficients themselves
     */
    virtual void reportParameters(size_t& n, int& type,
                                  doublereal& tlow, doublereal& thigh,
                                  doublereal& pref,
                                  doublereal* const coeffs) const;

    //! Modify parameters for the standard state
    /*!
     * @param coeffs   Vector of coefficients used to set the
     *                 parameters for the standard state.
     */
    virtual void modifyParameters(doublereal* coeffs);

protected:
    //! lowest valid temperature
    doublereal m_lowT;
    //! highest valid temperature
    doublereal m_highT;
    //! standard-state pressure
    doublereal m_Pref;
    //! species index
    int m_index;
    //! array of polynomial coefficients
    vector_fp m_coeff;

    std::string sp_name;

    //*generic species struct that contains everything we need here
    // achtung: add doxygen markup here
    // achtung: convert doubles to realdoubles
    struct species {
        //Nominal T-R Degrees of freedom (cv = cfs*k*T)
        doublereal cfs;

        // Mol. Wt. Molecular weight (kg/kmol)
        doublereal mol_weight;

        // number of vibrational temperatures necessary
        int nvib;

        // Theta_v Characteristic vibrational temperature(s) (K)
        doublereal theta[5];
    };

    std::map<std::string,species*> name_map;

};

}
#endif