vcs_SpeciesProperties.h

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//! @file vcs_SpeciesProperties.h
 
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
 
#ifndef VCS_SPECIES_PROPERTIES_H
#define VCS_SPECIES_PROPERTIES_H
 
#include "cantera/base/ct_defs.h"
 
namespace Cantera
{
 
class VCS_SPECIES_THERMO;
class vcs_VolPhase;
 
//! Properties of a single species.
class vcs_SpeciesProperties
{
public:
    size_t IndexPhase;
    size_t IndexSpeciesPhase;
    vcs_VolPhase* OwningPhase;
    size_t NumElements;
 
    //! Name of the species
    string SpName;
 
    //! Pointer to the thermo structure for this species
    VCS_SPECIES_THERMO* SpeciesThermo = nullptr;
 
    //! Molecular Weight of the species (gm/mol)
    double WtSpecies = 0.0;
 
    //! Column of the formula matrix, comprising the
    //! element composition of the species
    vector<double> FormulaMatrixCol;
 
    //! Charge state of the species -> This may be duplication of what's in the
    //! FormulaMatrixCol entries. However, it's prudent to separate it out.
    double Charge = 0.0;
 
    //! True if this species belongs to a surface phase
    int SurfaceSpecies = 0;
 
    /*
     * Various Calculated Quantities that are appropriate to keep copies of at
     * this level.
     */
 
    //! Partial molar volume of the species
    double VolPM = 0.0;
 
    //! Representative value of the mole fraction of this species in a phase.
    //! This value is used for convergence issues and for calculation of
    //! numerical derivatives
    double ReferenceMoleFraction = 1e-6;
 
    vcs_SpeciesProperties(size_t indexPhase, size_t indexSpeciesPhase,
                          vcs_VolPhase* owning)
        : IndexPhase(indexPhase)
        , IndexSpeciesPhase(indexSpeciesPhase)
        , OwningPhase(owning)
    {
    }
 
    virtual ~vcs_SpeciesProperties() = default;
};
 
}
 
#endif