vcs_VolPhase.h

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/**
 * @file vcs_VolPhase.h
 *   Header for the object representing each phase within vcs
 */
/*
 * Copyright (2005) Sandia Corporation. Under the terms of
 * Contract DE-AC04-94AL85000 with Sandia Corporation, the
 * U.S. Government retains certain rights in this software.
 */

#ifndef VCS_VOLPHASE_H
#define VCS_VOLPHASE_H

#include "cantera/equil/vcs_DoubleStarStar.h"
#include "cantera/equil/vcs_SpeciesProperties.h"

// Forward reference for ThermoPhase object within the Cantera namespace
namespace Cantera
{
class ThermoPhase;
}

namespace VCSnonideal
{
// Models for the species activity coefficients
#define VCS_AC_CONSTANT       0
//#define VCS_AC_DEBYE_HUCKEL   23
//#define VCS_AC_REGULAR_SOLN   25
//#define VCS_AC_MARGULES       300
#define VCS_AC_UNK_CANTERA    -1
#define VCS_AC_UNK            -2

//! Models for the standard state volume of each species
#define VCS_SSVOL_IDEALGAS    0
#define VCS_SSVOL_CONSTANT    1

/*
 * DEFINITIONS FOR THE vcs_VolPhase structure
 *
 * Equation of State Types
 * - Permissible values for the EqnState variable in CPC_PHASE structure
 */
#define VCS_EOS_CONSTANT      0
#define VCS_EOS_IDEAL_GAS     1
#define VCS_EOS_STOICH_SUB    5
#define VCS_EOS_IDEAL_SOLN    22
#define VCS_EOS_DEBEYE_HUCKEL 23
#define VCS_EOS_REDLICK_KWONG 24
#define VCS_EOS_REGULAR_SOLN  25
#define VCS_EOS_UNK_CANTERA   -1

struct VCS_SPECIES;
class vcs_SpeciesProperties;
class VCS_SOLVE;

//!  Phase information and Phase calculations for vcs.
/*!
 *  Each phase in a vcs calculation has a vcs_VolPhase object associated
 *  with it. This object helps to coordinate property evaluations for
 *  species within the phase. Usually these evaluations must be carried
 *  out on a per phase basis. However, vcs frequently needs per species
 *  quantities. Therefore, we need an interface layer between vcs
 *  and Cantera's ThermoPhase.
 *
 *  The species stay in the same ordering within this structure.
 *  The vcs algorithm will change the ordering of species in
 *  the global species list. However, the indexing of species in this
 *  list stays the same. This structure contains structures that
 *  point to the species belonging to this phase in the global
 *  vcs species list.
 *
 * This object is considered not to own the underlying Cantera ThermoPhase
 * object for the phase.
 *
 * This object contains an idea of the temperature and pressure.
 * It checks to see if if the temperature and pressure has changed before calling
 * underlying property evaluation routines.
 *
 * The object contains values for the electric potential of a phase.
 * It coordinates the evaluation of properties wrt when the electric
 * potential of a phase has changed.
 *
 * The object knows about the mole fractions of the phase. It controls
 * the values of mole fractions, and coordinates the property evaluation
 * wrt to changes in the mole fractions. It also will keep track of the
 * likely values of mole fractions in multicomponent phases even when
 * the phase doesn't actually exist within the thermo program.
 *
 * The object knows about the total moles of a phase. It checks to
 * see if the phase currently exists or not, and modifies its behavior
 * accordingly.
 *
 * Activity coefficients and volume calculations are lagged. They are only
 * called when they are needed (and when the state has changed so that they
 * need to be recalculated).
 */
class vcs_VolPhase
{
public:
    vcs_VolPhase(VCS_SOLVE* owningSolverObject = 0);

    vcs_VolPhase(const vcs_VolPhase& b);

    vcs_VolPhase& operator=(const vcs_VolPhase& b);

    ~vcs_VolPhase();

    //! The resize() function fills in all of the initial information if it
    //! is not given in the constructor.
    /*!
     *  @param phaseNum    index of the phase in the vcs problem
     *  @param numSpecies  Number of species in the phase
     *  @param phaseName   String name for the phase
     *  @param molesInert  kmoles of inert in the phase (defaults to zero)
     */
    void resize(const size_t phaseNum, const size_t numSpecies,
                const size_t numElem, const char* const phaseName,
                const double molesInert = 0.0);

    void elemResize(const size_t numElemConstraints);

    //! Evaluate activity coefficients and return the kspec coefficient
    /*!
     *  We carry out a calculation whenever #m_UpToDate_AC is false.
     *  Specifically whenever a phase goes zero, we do not carry out
     *  calculations on it.
     *
     * @param kspec species number
     */
    double AC_calc_one(size_t kspec) const;


    //! Set the moles and/or mole fractions within the phase
    /*!
     *  @param molNum           total moles in the phase
     *  @param moleFracVec      Vector of input mole fractions
     *  @param vcsStateStatus   Status flag for this update
     */
    void setMoleFractionsState(const double molNum, const double* const moleFracVec,
                               const int vcsStateStatus);

    //! Set the moles within the phase
    /*!
     *  This function takes as input the mole numbers in vcs format, and
     *  then updates this object with their values. This is essentially
     *  a gather routine.
     *
     *  @param molesSpeciesVCS  Array of mole numbers. Note, the indices for
     *            species in this array may not be contiguous. IndSpecies[] is
     *            needed to gather the species into the local contiguous
     *            vector format.
     */
    void setMolesFromVCS(const int stateCalc,
                         const double* molesSpeciesVCS = 0);

    //! Set the moles within the phase
    /*!
     *  This function takes as input the mole numbers in vcs format, and
     *  then updates this object with their values. This is essentially
     *  a gather routine.
     *
     *  Additionally it checks to see that the total moles value in
     *  TPhMoles[iplace] is equal to the internally computed value.
     *  If this isn't the case, an error exit is carried out.
     *
     *  @param vcsStateStatus  State calc value either `VCS_STATECALC_OLD` or
     *      `VCS_STATECALC_NEW`. With any other value nothing is done.
     *  @param molesSpeciesVCS  array of mole numbers. Note, the indices
     *      for species in this array may not be contiguous. IndSpecies[] is
     *      needed to gather the species into the local contiguous vector
     *      format.
     *  @param TPhMoles  VCS's array containing the number of moles in each phase.
     */
    void setMolesFromVCSCheck(const int vcsStateStatus,
                              const double* molesSpeciesVCS,
                              const double* const TPhMoles);

    //! Update the moles within the phase, if necessary
    /*!
     *  This function takes as input the stateCalc value, which determines
     *  where within VCS_SOLVE to fetch the mole numbers. It then updates this
     *  object with their values. This is essentially a gather routine.
     *
     *  @param stateCalc  State calc value either VCS_STATECALC_OLD
     *                    or  VCS_STATECALC_NEW. With any other value
     *                    nothing is done.
     */
    void updateFromVCS_MoleNumbers(const int stateCalc);

    //! Fill in an activity coefficients vector within a VCS_SOLVE object
    /*!
     *  This routine will calculate the activity coefficients for the
     *  current phase, and fill in the corresponding entries in the
     *  VCS activity coefficients vector.
     *
     * @param AC  vector of activity coefficients for all of the species
     *            in all of the phases in a VCS problem. Only the
     *            entries for the current phase are filled in.
     */
    void sendToVCS_ActCoeff(const int stateCalc, double* const AC);

    //! set the electric potential of the phase
    /*!
     * @param phi electric potential (volts)
     */
    void setElectricPotential(const double phi);

    //! Returns the electric field of the phase
    /*!
     *  Units are potential
     */
    double electricPotential() const;

    //! Gibbs free energy calculation for standard state of one species
    /*!
     * Calculate the Gibbs free energies for the standard state
     * of the kth species.
     * The results are held internally within the object.
     *
     * @param kspec   Species number (within the phase)
     * @return Gstar[kspec] returns the gibbs free energy for the
     *         standard state of the kth species.
     */
    double GStar_calc_one(size_t kspec) const;

    //! Gibbs free energy calculation at a temperature for the reference state
    //! of a species, return a value for one species
    /*!
     *  @param kspec   species index
     *  @return return value of the gibbs free energy
     */
    double G0_calc_one(size_t kspec) const;

    //! Molar volume calculation for standard state of one species
    /*!
     * Calculate the molar volume for the standard states. The results are held
     * internally within the object.
     *
     * @param kspec Species number (within the phase)
     * @return molar volume of the kspec species's standard state (m**3/kmol)
     */
    double VolStar_calc_one(size_t kspec) const;

    //! Fill in the partial molar volume vector for VCS
    /*!
     *  This routine will calculate the partial molar volumes for the
     *  current phase (if needed), and fill in the corresponding entries in the
     *  VCS partial molar volumes vector.
     *
     * @param VolPM  vector of partial molar volumes for all of the species
     *            in all of the phases in a VCS problem. Only the
     *            entries for the current phase are filled in.
     */
    double sendToVCS_VolPM(double* const VolPM) const;

    //! Fill in the partial molar volume vector for VCS
    /*!
     *  This routine will calculate the partial molar volumes for the
     *  current phase (if needed), and fill in the corresponding entries in the
     *  VCS partial molar volumes vector.
     *
     * @param VolPM  vector of partial molar volumes for all of the species
     *            in all of the phases in a VCS problem. Only the
     *            entries for the current phase are filled in.
     *
     * @todo This function's documentation is incorrect.
     */
    void sendToVCS_GStar(double* const gstar) const;

    //! Sets the temperature and pressure in this object and underlying
    //! ThermoPhase objects
    /*!
     *  @param temperature_Kelvin    (Kelvin)
     *  @param pressure_PA  Pressure (MKS units - Pascal)
     */
    void setState_TP(const double temperature_Kelvin, const double pressure_PA);

    //! Sets the temperature in this object and underlying ThermoPhase objects
    /*!
     *  @param temperature_Kelvin    (Kelvin)
     */
    void setState_T(const double temperature_Kelvin);

    // Downloads the ln ActCoeff jacobian into the VCS version of the
    // ln ActCoeff jacobian.
    /*
     *   This is essentially a scatter operation.
     *
     *  @param LnAcJac_VCS jacobian parameter
     *   The Jacobians are actually d( lnActCoeff) / d (MolNumber);
     *   dLnActCoeffdMolNumber[j][k]
     *
     *      j = id of the species mole number
     *      k = id of the species activity coefficient
     */
    void sendToVCS_LnActCoeffJac(double* const* const LnACJac_VCS);

    //! Set the pointer for Cantera's ThermoPhase parameter
    /*!
     *  When we first initialize the ThermoPhase object, we read the
     *  state of the ThermoPhase into vcs_VolPhase object.
     *
     * @param tp_ptr Pointer to the ThermoPhase object corresponding
     *               to this phase.
     */
    void setPtrThermoPhase(Cantera::ThermoPhase* tp_ptr);

    //! Return a const ThermoPhase pointer corresponding to this phase
    /*!
     *  @return pointer to the ThermoPhase.
     */
    const Cantera::ThermoPhase* ptrThermoPhase() const;

    //! Return the total moles in the phase
    /*!
     *  Units -> depends on VCS_UnitsFormat variable. Cantera -> J/kmol
     */
    double totalMoles() const;

    //! Returns the mole fraction of the kspec species
    /*!
     *  @param kspec    Index of the species in the phase
     *
     * @return  Value of the mole fraction
     */
    double molefraction(size_t kspec) const;

    //! Sets the total moles in the phase
    /*!
     * We don't have to flag the internal state as changing here
     * because we have just changed the total moles.
     *
     *  @param totalMols   Total moles in the phase (kmol)
     */
    void setTotalMoles(const double totalMols);

    //! Sets the mole flag within the object to out of date
    /*!
     *  This will trigger the object to go get the current mole numbers
     *  when it needs it.
     */
    void setMolesOutOfDate(int stateCalc = -1);

    //! Sets the mole flag within the object to be current
    void setMolesCurrent(int vcsStateStatus);

private:
    //! Set the mole fractions from a conventional mole fraction vector
    /*!
     * @param xmol Value of the mole fractions for the species
     *             in the phase. These are contiguous.
     */
    void setMoleFractions(const double* const xmol);

public:
    //! Return a const reference to the mole fractions stored in the object.
    const std::vector<double> & moleFractions() const;

    double moleFraction(size_t klocal) const;

    //! Sets the creationMoleNum's within the phase object
    /*!
     * @param F_k Pointer to a vector of n_k's
     */
    void setCreationMoleNumbers(const double* const n_k, const std::vector<size_t> &creationGlobalRxnNumbers);

    //! Return a const reference to the creationMoleNumbers stored in the object.
    /*!
     * @return  Returns a const reference to the vector of creationMoleNumbers
     */
    const std::vector<double> & creationMoleNumbers(std::vector<size_t> &creationGlobalRxnNumbers) const;

    //! Returns whether the phase is an ideal solution phase
    bool isIdealSoln() const;

    //! Returns whether the object is using cantera calls.
    bool usingCanteraCalls() const;

    //! Return the index of the species that represents the
    //! the voltage of the phase
    size_t phiVarIndex() const;

    void setPhiVarIndex(size_t phiVarIndex);

    //! Retrieve the kth Species structure for the species belonging to this phase
    /*!
     * The index into this vector is the species index within the phase.
     *
     * @param kindex kth species index.
     */
    vcs_SpeciesProperties* speciesProperty(const size_t kindex);

    //! int indicating whether the phase exists or not
    /*!
     *  returns the m_existence int for the phase
     *
     *   -  VCS_PHASE_EXIST_ZEROEDPHASE = -6: Set to not exist by fiat from a
     *                                        higher level.
     *                                      This is used in phase stability boundary calculations
     *   -  VCS_PHASE_EXIST_NO = 0:   Doesn't exist currently
     *   -  VCS_PHASE_EXIST_MINORCONC = 1:  Exists, but the concentration is
     *          so low that an alternate
     *          method is used to calculate the total phase concentrations.
     *   -  VCS_PHASE_EXIST_YES = 2 : Does exist currently
     *   -  VCS_PHASE_EXIST_ALWAYS = 3: Always exists because it contains
     *          inerts which can't exist in any other phase. Or,
     *          the phase exists always because it consists of a single
     *          species, which is identified with the voltage, i.e.,
     *          it's an electron metal phase.
     */
    int exists() const;

    //! Set the existence flag in the object
    /*!
     *  Note the total moles of the phase must have been set appropriately
     *  before calling this routine.
     *
     * @param existence Phase existence flag
     *
     *  @note try to eliminate this routine
     */
    void setExistence(const int existence);

    //! Return the Global VCS index of the kth species in the phase
    /*!
     *  @param spIndex local species index (0 to the number of species
     *                 in the phase)
     *
     * @return Returns the VCS_SOLVE species index of the species.
     *         This changes as rearrangements are carried out.
     */
    size_t spGlobalIndexVCS(const size_t spIndex) const;


    //! set the Global VCS index of the kth species in the phase
    /*!
     *  @param spIndex local species index (0 to the number of species
     *                 in the phase)
     *
     * @return Returns the VCS_SOLVE species index of the that species
     *         This changes as rearrangements are carried out.
     */
    void setSpGlobalIndexVCS(const size_t spIndex, const size_t spGlobalIndex);

    //! Sets the total moles of inert in the phase
    /*!
     * @param tMolesInert Value of the total kmols of inert species in the
     *        phase.
     */
    void setTotalMolesInert(const double tMolesInert);

    //! returns the value of the total kmol of inert in the phase
    /*!
     * @return Returns the total value of the kmol of inert in the phase
     */
    double totalMolesInert() const;

    //! Returns the global index of the local element index for the phase
    size_t elemGlobalIndex(const size_t e) const;

    //! sets a local phase element to a global index value
    /*!
     * @param eLocal Local phase element index
     * @param eGlobal Global phase element index
     */
    void setElemGlobalIndex(const size_t eLocal, const size_t eGlobal);

    //! Returns the number of element constraints
    size_t nElemConstraints() const;

    //! Name of the element constraint with index \c e.
    /*!
     * @param e Element index.
     */
    std::string elementName(const size_t e) const;

    //! Type of the element constraint with index \c e.
    /*!
     * @param e Element index.
     */
    int elementType(const size_t e) const;

    //! Set the element Type of the element constraint with index \c e.
    /*!
     * @param e Element index
     * @param eType  type of the element.
     */
    void setElementType(const size_t e, const int eType);

    //! Transfer all of the element information from the
    //! ThermoPhase object to the vcs_VolPhase object.
    /*!
     * Also decide whether we need a new charge neutrality element in the
     * phase to enforce a charge neutrality constraint.
     *
     * @param tPhase Pointer to the thermophase object
     */
    size_t transferElementsFM(const Cantera::ThermoPhase* const tPhase);

    //! Get a constant form of the Species Formula Matrix
    /*!
     *  Returns a `double**` pointer such that `fm[e][f]` is the formula
     *  matrix entry for element `e` for species `k`
     */
    double const* const* getFormulaMatrix() const;

    //! Returns the type of the species unknown
    /*!
     * @param k species index
     *
     * @return the SpeciesUnknownType[k] = type of species
     *      - Normal -> VCS_SPECIES_TYPE_MOLUNK (unknown is the mole number in
     *        the phase)
     *      - metal electron -> VCS_SPECIES_INTERFACIALVOLTAGE (unknown is the
     *        interfacial voltage (volts))
     */
    int speciesUnknownType(const size_t k) const;

    int elementActive(const size_t e) const;

    //! Return the number of species in the phase
    size_t nSpecies() const;

private:
    //! Evaluate the activity coefficients at the current conditions
    /*!
     *  We carry out a calculation whenever #m_UpToDate_AC is false.
     *  Specifically whenever a phase goes zero, we do not carry out
     *  calculations on it.
     */
    void _updateActCoeff() const;

    //! Gibbs free energy calculation for standard states
    /*!
     * Calculate the Gibbs free energies for the standard states
     * The results are held internally within the object.
     */
    void _updateGStar() const;

    //! Gibbs free energy calculation at a temperature for the reference state
    //! of each species
    void _updateG0() const;

    //! Molar volume calculation for standard states
    /*!
     * Calculate the molar volume for the standard states. The results are held
     * internally within the object. Units are in m**3/kmol.
     */
    void _updateVolStar() const;

    //! Calculate the partial molar volumes of all species and return the
    //! total volume
    /*!
     *  Calculates these quantities internally and then stores them
     *
     * @return total volume [m^3]
     */
    double _updateVolPM() const;

    //! Evaluation of Activity Coefficient Jacobians
    /*!
     *  This is the derivative of the ln of the activity coefficient with
     *  respect to mole number of jth species. (temp, pressure, and other mole
     *  numbers held constant)
     *
     *  We employ a finite difference derivative approach here. Because we have
     *  to change the mole numbers, this is not a const function, even though
     *  the paradigm would say that it should be.
     */
    void _updateLnActCoeffJac();

    //! Updates the mole fraction dependencies
    /*!
     *  Whenever the mole fractions change, this routine should be called.
     */
    void _updateMoleFractionDependencies();

private:
    //! Backtrack value of VCS_SOLVE *
    /*!
     *  Note the default for this is 0. That's a valid value too, since
     *  VCS_PROB also uses vcs_VolPhase objects.
     */
    VCS_SOLVE* m_owningSolverObject;

public:
    //! Original ID of the phase in the problem.
    /*!
     * If a non-ideal phase splits into two due to a miscibility gap, these
     * numbers will stay the same after the split.
     */
    size_t VP_ID_;

    //! If true, this phase consists of a single species
    bool m_singleSpecies;

    //! If true, this phase is a gas-phase like phase
    /*!
     * A RTlog(p/1atm) term is added onto the chemical potential for inert
     * species if this is true.
     */
    bool m_gasPhase;

    //! Type of the equation of state
    /*!
     *  The known types are listed at the top of this file.
     */
    int m_eqnState;

    //!  This is the element number for the charge neutrality
    //!  condition of the phase
    /*!
     *  If it has one.  If it does not have a charge neutrality
     * constraint, then this value is equal to -1
     */
    size_t ChargeNeutralityElement;

    //! Units for the chemical potential data, pressure data, volume,
    //! and species amounts
    /*!
     *  All internally stored quantities will have these units. Also, printed
     *  quantities will display in these units. Input quantities are expected
     *  in these units.
     *
     * |   |                    |  Chem_Pot               | Pres |  vol | moles|
     * |---|--------------------|-------------------------|------|------|------|
     * |-1 | VCS_UNITS_KCALMOL  | kcal/gmol               | Pa   | m**3 | kmol |
     * | 0 | VCS_UNITS_UNITLESS | MU / RT -> no units     | Pa   | m**3 | kmol |
     * | 1 | VCS_UNITS_KJMOL    | kJ / gmol               | Pa   | m**3 | kmol |
     * | 2 | VCS_UNITS_KELVIN   | KELVIN -> MU / R        | Pa   | m**3 | kmol |
     * | 3 | VCS_UNITS_MKS      | Joules / Kmol (Cantera) | Pa   | m**3 | kmol |
     *
     *  see vcs_defs.h for more information.
     *
     *  Currently, this value should be the same as the owning VCS_PROB or
     *  VCS_SOLVE object. There is no code for handling anything else atm.
     *
     *  (This variable is needed for the vcsc code, where it is not equal
     *  to VCS_UNITS_MKS).
     */
    int p_VCS_UnitsFormat;

    //! Convention for the activity formulation
    /*!
     *  * 0 = molar based activities (default)
     *  * 1 = Molality based activities, mu = mu_0 + ln a_molality. Standard
     *    state is based on unity molality
     */
    int p_activityConvention;

private:
    //! Number of element constraints within the problem
    /*!
     *  This is usually equal to the number of elements.
     */
    size_t m_numElemConstraints;

    //! vector of strings containing the element constraint names
    /*!
     * Length =  nElemConstraints
     */
    std::vector<std::string> m_elementNames;

    //! boolean indicating whether an element constraint is active
    //! for the current  problem
    std::vector<int> m_elementActive;

    //! Type of the element constraint
    /*!
     * m_elType[j] = type of the element:
     * * 0  VCS_ELEM_TYPE_ABSPOS Normal element that is positive or zero in
     *   all species.
     * * 1  VCS_ELEM_TYPE_ELECTRONCHARGE element dof that corresponds to the
     *   charge DOF.
     * * 2  VCS_ELEM_TYPE_OTHERCONSTRAINT Other constraint which may mean that
     *   a species has neg 0 or pos value of that constraint (other than
     *   charge)
     */
    std::vector<int> m_elementType;

    //! Formula Matrix for the phase
    /*!
     *  FormulaMatrix[j][kspec] = Formula Matrix for the species
     *  Number of elements, j, in the kspec species
     */
    DoubleStarStar m_formulaMatrix;

    //! Type of the species unknown
    /*!
     *  SpeciesUnknownType[k] = type of species
     *  - Normal -> VCS_SPECIES_TYPE_MOLUNK.
     *    (unknown is the mole number in the phase)
     *  - metal electron -> VCS_SPECIES_INTERFACIALVOLTAGE.
     *    (unknown is the interfacial voltage (volts))
     */
    std::vector<int> m_speciesUnknownType;

    //!  Index of the element number in the global list of elements
    //!  stored in VCS_PROB or VCS_SOLVE
    std::vector<size_t> m_elemGlobalIndex;

    //! Number of species in the phase
    size_t m_numSpecies;

public:
    //! String name for the phase
    std::string PhaseName;

private:
    //!  Total moles of inert in the phase
    double m_totalMolesInert;

    //! Boolean indicating whether the phase is an ideal solution
    //! and therefore its molar-based activity coefficients are
    //! uniformly equal to one.
    bool m_isIdealSoln;

    //! Current state of existence:
    /*!
     * - VCS_PHASE_EXIST_ZEROEDPHASE = -6: Set to not exist by fiat from a
     *   higher level. This is used in phase stability boundary calculations
     * - VCS_PHASE_EXIST_NO = 0:   Doesn't exist currently
     * - VCS_PHASE_EXIST_MINORCONC = 1:  Exists, but the concentration is so
     *   low that an alternate method is used to calculate the total phase
     *   concentrations.
     * - VCS_PHASE_EXIST_YES = 2 : Does exist currently
     * - VCS_PHASE_EXIST_ALWAYS = 3: Always exists because it contains inerts
     *   which can't exist in any other phase. Or, the phase exists always
     *   because it consists of a single species, which is identified with the
     *   voltage, i.e., its an electron metal phase.
     */
    int m_existence;

    // Index of the first MF species in the list of unknowns for this phase
    /*!
     *  This is always equal to zero.
     *  Am anticipating the case where the phase potential is species # 0,
     *  for multiphase phases. Right now we have the phase potential equal
     *  to 0 for single species phases, where we set by hand the mole fraction
     *  of species 0 to one.
     */
    int m_MFStartIndex;

    //! Index into the species vectors
    /*!
     *  Maps the phase species number into the global species number.
     *  Note, as part of the vcs algorithm, the order of the species
     *  vector is changed during the algorithm
     */
    std::vector<size_t> IndSpecies;

    //! Vector of Species structures for the species belonging to this phase
    /*!
     * The index into this vector is the species index within the phase.
     */
    std::vector<vcs_SpeciesProperties*> ListSpeciesPtr;

    //!  If this is true, then calculations are actually performed within
    //!  Cantera
    bool m_useCanteraCalls;

    /**
     *  If we are using Cantera, this is the pointer to the ThermoPhase
     *  object. If not, this is null.
     */
    Cantera::ThermoPhase* TP_ptr;

    //!  Total mols in the phase. units are kmol
    double v_totalMoles;

    //! Vector of the current mole fractions for species in the phase
    std::vector<double> Xmol_;

    //! Vector of current creationMoleNumbers_
    /*!
     *  These are the actual unknowns in the phase stability problem
     */
    std::vector<double> creationMoleNumbers_;

    //! Vector of creation global reaction numbers for the phase stability problem
    /*!
     *  The phase stability problem requires a global reaction number for each
     *  species in the phase. Usually this is the krxn = kglob - M for species
     *  in the phase that are not components. For component species, the
     *  choice of the reaction is one which maximizes the chance that the phase
     *  pops into (or remains in) existence.
     *
     *  The index here is the local phase species index. the value of the
     *  variable is the global vcs reaction number. Note, that the global
     *  reaction number will go out of order when the species positions are
     *  swapped. So, this number has to be recalculated.
     *
     *  Length = number of species in phase
     */
    std::vector<size_t> creationGlobalRxnNumbers_;

    //! If the potential is a solution variable in VCS, it acts as a species.
    //! This is the species index in the phase for the potential
    size_t m_phiVarIndex;

    //! Total Volume of the phase. Units are m**3.
    mutable double m_totalVol;

    //! Vector of calculated SS0 chemical potentials for the
    //! current Temperature.
    /*!
     * Note, This is the chemical potential derived strictly from the polynomial
     * in temperature. Pressure effects have to be added in to
     * get to the standard state.
     *
     * Units -> depends on VCS_UnitsFormat variable. Cantera -> J/kmol
     */
    mutable std::vector<double> SS0ChemicalPotential;

    //! Vector of calculated Star chemical potentials for the
    //! current Temperature and pressure.
    /*!
     * Note, This is the chemical potential at unit activity. Thus, we can call
     * it the standard state chemical potential as well.
     *
     * Units -> depends on VCS_UnitsFormat variable. Cantera -> J/kmol.
     */
    mutable std::vector<double> StarChemicalPotential;

    //! Vector of the Star molar Volumes of the species. units  m3 / kmol
    mutable std::vector<double> StarMolarVol;

    //! Vector of the Partial molar Volumes of the species. units  m3 / kmol
    mutable std::vector<double> PartialMolarVol;

    //! Vector of calculated activity coefficients for the current state
    /*!
     *  Whether or not this vector is current is determined by
     *  the bool #m_UpToDate_AC.
     */
    mutable std::vector<double> ActCoeff;

    //! Vector of the derivatives of the ln activity coefficient wrt to the
    //! current mole number multiplied by the current phase moles
    /*!
     * np_dLnActCoeffdMolNumber[j][k];
     * - j = id of the species mole number
     * - k = id of the species activity coefficient
     */
    mutable DoubleStarStar np_dLnActCoeffdMolNumber;

    //! Status
    /*!
     *  valid values are
     *  - VCS_STATECALC_OLD
     *  - VCS_STATECALC_NEW
     *  - VCS_STATECALC_TMP
     */
    int  m_vcsStateStatus;

    //! Value of the potential for the phase (Volts)
    double m_phi;

    //! Boolean indicating whether the object has an up-to-date mole number vector
    //! and potential with respect to the current vcs state calc status
    bool m_UpToDate;

    //! Boolean indicating whether activity coefficients are up to date.
    /*!
     * Activity coefficients and volume calculations are lagged. They are only
     * called when they are needed (and when the state has changed so that they
     * need to be recalculated).
     */
    mutable bool m_UpToDate_AC;

    //! Boolean indicating whether Star volumes are up to date.
    /*!
     * Activity coefficients and volume calculations are lagged. They are only
     * called when they are needed (and when the state has changed so that they
     * need to be recalculated).
     *  Star volumes are sensitive to temperature and pressure
     */
    mutable bool m_UpToDate_VolStar;

    //! Boolean indicating whether partial molar volumes are up to date.
    /*!
     * Activity coefficients and volume calculations are lagged. They are only
     * called when they are needed (and when the state has changed so that they
     * need to be recalculated).
     *  partial molar volumes are sensitive to everything
     */
    mutable bool m_UpToDate_VolPM;

    //! Boolean indicating whether GStar is up to date.
    /*!
     * GStar is sensitive to the temperature and the pressure, only
     */
    mutable bool m_UpToDate_GStar;

    //! Boolean indicating whether G0 is up to date.
    /*!
     * G0 is sensitive to the temperature and the pressure, only
     */
    mutable bool m_UpToDate_G0;

    //! Current value of the temperature for this object, and underlying objects
    double Temp_;

    //! Current value of the pressure for this object, and underlying objects
    double Pres_;
};

//! Return a string representing the equation of state
/*!
 *  @param EOSType : integer value of the equation of state
 *
 * @return returns a string representing the EOS. The string is no more than 16 characters.
 */
std::string string16_EOSType(int EOSType);

}

#endif