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Removed duplicate header files introduced in r1978

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This commit is contained in:
Ray Speth 2013-02-01 23:39:48 +00:00
parent 34a1304297
commit 0dc32b6a61
2 changed files with 0 additions and 329 deletions
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65
src/equil/vcs_SpeciesProperties.h
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#ifndef VCS_SPECIES_PROPERTIES_H
#define VCS_SPECIES_PROPERTIES_H
#include <vector>
#include <string>
namespace VCSnonideal
{
class VCS_SPECIES_THERMO;
class vcs_VolPhase;
class vcs_SpeciesProperties
{
public:
size_t IndexPhase;
size_t IndexSpeciesPhase;
vcs_VolPhase* OwningPhase;
size_t NumElements;
//! Name of the species
std::string SpName;
VCS_SPECIES_THERMO* SpeciesThermo; /* Pointer to the thermo
structure for this species */
double WtSpecies; /* Molecular Weight of the species (gm/mol) */
//! Column of the formula matrix, comprising the
//! element composition of the species */
std::vector<double> FormulaMatrixCol;
double Charge; /* Charge state of the species -> This may
be duplication of what's in the
FormulaMatrixCol entries. However, it's prudent
to separate it out. */
int SurfaceSpecies; /* True if this species belongs to a surface phase */
/*
* Various Calculated Quantities that are appropriate to
* keep copies of at this level.
*/
double VolPM; /* Partial molar volume of the species */
double ReferenceMoleFraction; /* Representative value of the mole
fraction of this species in a phase.
This value is used for convergence issues
and for calculation of numerical derivs */
/*
* constructor and destructor
*/
vcs_SpeciesProperties(size_t indexPhase, size_t indexSpeciesPhase,
vcs_VolPhase* owning);
virtual ~vcs_SpeciesProperties();
/*
* Copy constructor and assignment operator
*/
vcs_SpeciesProperties(const vcs_SpeciesProperties& b);
vcs_SpeciesProperties& operator=(const vcs_SpeciesProperties& b);
};
}
#endif

264
src/equil/vcs_species_thermo.h
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/*
* 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_SPECIES_THERMO_H
#define VCS_SPECIES_THERMO_H
#include <cstdlib>
namespace VCSnonideal
{
class vcs_VolPhase;
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
/*
* Models for the species standard state Naught temperature
* dependence
*/
#define VCS_SS0_NOTHANDLED -1
#define VCS_SS0_CONSTANT 0
//#define VCS_SS0_NASA_POLY 1
#define VCS_SS0_CONSTANT_CP 2
/*
* Models for the species standard state extra pressure dependence
*
*/
#define VCS_SSSTAR_NOTHANDLED -1
#define VCS_SSSTAR_CONSTANT 0
#define VCS_SSSTAR_IDEAL_GAS 1
/*
* Identifies the thermo model for the species
* This structure is shared by volumetric and surface species. However,
* each will have its own types of thermodynamic models. These
* quantities all have appropriate units. The units are specified by
* VCS_UnitsFormat.
*/
class VCS_SPECIES_THERMO
{
/*
* All objects are public for ease of development
*/
public:
/**
* Index of the phase that this species belongs to.
*/
size_t IndexPhase;
/**
* Index of this species in the current phase.
*/
size_t IndexSpeciesPhase;
/**
* Pointer to the owning phase object.
*/
vcs_VolPhase* OwningPhase;
/**
* Integer representing the models for the species standard state
* Naught temperature dependence. They are listed above and start
* with VCS_SS0_...
*/
int SS0_Model;
/**
* Internal storage of the last calculation of the reference
* naught Gibbs free energy at SS0_TSave.
* (always in units of Kelvin)
*/
double SS0_feSave;
/**
* Internal storage of the last temperature used in the
* calculation of the reference naught Gibbs free energy.
* units = kelvin
*/
double SS0_TSave;
/**
* Base temperature used in the VCS_SS0_CONSTANT_CP
* model
*/
double SS0_T0;
/**
* Base enthalpy used in the VCS_SS0_CONSTANT_CP
* model
*/
double SS0_H0;
/**
* Base entropy used in the VCS_SS0_CONSTANT_CP
* model
*/
double SS0_S0;
/**
* Base heat capacity used in the VCS_SS0_CONSTANT_CP
* model
*/
double SS0_Cp0;
/**
* Value of the pressure for the reference state.
* defaults to 1.01325E5 = 1 atm
*/
double SS0_Pref;
/**
* Pointer to a list of parameters that is malloced for
* complicated reference state calculation.
*/
void* SS0_Params;
/**
* Integer value representing the star state model.
*/
int SSStar_Model;
/**
* Pointer to a list of parameters that is malloced for
* complicated reference star state calculation.
*/
void* SSStar_Params;
/**
* Integer value representing the activity coefficient model
* These are defined in vcs_VolPhase.h and start with
* VCS_AC_...
*/
int Activity_Coeff_Model;
/**
* Pointer to a list of parameters that is malloced for
* activity coefficient models.
*/
void* Activity_Coeff_Params;
/**
* Models for the standard state volume of each species
*/
int SSStar_Vol_Model;
/**
* Pointer to a list of parameters that is malloced for
* volume models
*/
void* SSStar_Vol_Params;
/**
* parameter that is used int eh VCS_SSVOL_CONSTANT model.
*/
double SSStar_Vol0;
/**
* If true, this object will call Cantera to do its member
* calculations.
*/
bool UseCanteraCalls;
int m_VCS_UnitsFormat;
/*
* constructor and destructor
*/
VCS_SPECIES_THERMO(size_t indexPhase, size_t indexSpeciesPhase);
virtual ~VCS_SPECIES_THERMO();
/*
* Copy constructor and assignment operator
*/
VCS_SPECIES_THERMO(const VCS_SPECIES_THERMO& b);
VCS_SPECIES_THERMO& operator=(const VCS_SPECIES_THERMO& b);
/*
* Duplication function for inherited classes.
*/
virtual VCS_SPECIES_THERMO* duplMyselfAsVCS_SPECIES_THERMO();
/**
* This function calculates the standard state Gibbs free energy
* for species, kspec, at the temperature TKelvin and pressure, Pres.
*
*
* Input
* TKelvin = Temperature in Kelvin
* pres = pressure is given in units specified by if__ variable.
*
*
* Output
* return value = standard state free energy in units of Kelvin.
*/
virtual double GStar_R_calc(size_t kspec, double TKelvin, double pres);
/**
*
* G0_calc:
*
* This function calculates the standard state Gibbs free energy
* for species, kspec, at the temperature TKelvin
*
* Input
*
*
* Output
* return value = standard state free energy in Kelvin.
*/
virtual double G0_R_calc(size_t kspec, double TKelvin);
/**
* cpc_ts_VStar_calc:
*
* This function calculates the standard state molar volume
* for species, kspec, at the temperature TKelvin and pressure, Pres,
*
*
* Input
*
*
* Output
* return value = standard state volume in cm**3 per mol.
* (if__=3) m**3 / kmol
*/
virtual double VolStar_calc(size_t kglob, double TKelvin, double Pres);
/**
* This function evaluates the activity coefficient
* for species, kspec
*
* Input
* kspec -> integer value of the species in the global
* species list within VCS_SOLVE. Phase and local species id
* can be looked up within object.
*
* Note, T, P and mole fractions are obtained from the
* single private instance of VCS_SOLVE
*
*
*
* Output
* return value = activity coefficient for species kspec
*/
virtual double eval_ac(size_t kspec);
/**
* Get the pointer to the vcs_VolPhase object for this species.
*/
};
/* Externals for vcs_species_thermo.c */
//extern double vcs_Gxs_phase_calc(vcs_VolPhase *, double *);
//extern double vcs_Gxs_calc(int iphase);
}
#endif