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cantera/Cantera/src/equil/vcs_defs.h
Harry Moffat f741f96b3c More variable and documentation checks. 
Added the VCS_STATECALC_ defines. Will try to clean up the evaluation
of phase properties using this concept.
2008-05-14 16:50:34 +00:00

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/**
* @file vcs_defs.h
* Defines and definitions within the vcs package
*/
/*
* $Id$
*/
/*
* Copywrite (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_DEFS_H
#define VCS_DEFS_H
namespace VCSnonideal {
/*
* COMMON DEFINITIONS -> Protect them against redefinitions
*/
//@{
#ifndef TRUE
# define TRUE 1
#endif
#ifndef FALSE
# define FALSE 0
#endif
#ifndef MAX
# define MAX(x,y) (( (x) > (y) ) ? (x) : (y))
#endif
#ifndef MIN
# define MIN(x,y) (( (x) < (y) ) ? (x) : (y))
#endif
#ifndef SWAP
# define SWAP(x1, x2, temp) ((temp) = (x1), (x1) = (x2), (x2) = (temp))
#endif
#ifndef SQUARE
# define SQUARE(x) ((x) * (x))
#endif
#ifndef DSIGN
# define DSIGN(x) (( (x) == (0.0) ) ? (0.0) : ( ((x) > 0.0) ? 1.0 : -1.0 ))
#endif
//@}
/*!
* ERROR CODES
*
*/
//@{
#define VCS_SUCCESS 0
#define VCS_NOMEMORY 1
#define VCS_FAILED_CONVERGENCE -1
#define VCS_SHOULDNT_BE_HERE -2
#define VCS_PUB_BAD -3
#define VCS_THERMO_OUTOFRANGE -4
#define VCS_FAILED_LOOKUP -5
#define VCS_MP_FAIL -6
//@}
/*!
* @name Type of the underlying equilibrium solve
*
* @{
*/
//! Current, it is always done holding T and P constant.
#define VCS_PROBTYPE_TP 0
//@}
/*!
* @name Sizes of Phases and Cutoff Mole Numbers
*
* @{
*/
//! Cutoff relative mole number value,
//! below which species are deleted from the equilibrium problem.
#ifndef VCS_DELETE_SPECIES_CUTOFF
#define VCS_DELETE_SPECIES_CUTOFF 1.0e-32
#endif
//! Cutoff relative mole number value,
//! below which species are deleted from the equilibrium problem.
#ifndef VCS_DELETE_MINORSPECIES_CUTOFF
#define VCS_DELETE_MINORSPECIES_CUTOFF 1.0e-140
#endif
//! Relative value of multiphase species mole number for a
//! multiphase species which is small.
#ifndef VCS_SMALL_MULTIPHASE_SPECIES
#define VCS_SMALL_MULTIPHASE_SPECIES 1.0e-25
#endif
//! Cutoff relative moles below which a phase is deleted
//! from the equilibrium problem.
#ifndef VCS_DELETE_PHASE_CUTOFF
#define VCS_DELETE_PHASE_CUTOFF 1.0e-11
#endif
//@}
/*!
* @name State of Dimensional Units for Gibbs free energies
*
* @{
*/
//! nondimensional
#define VCS_NONDIMENSIONAL_G 1
//! dimensioned
#define VCS_DIMENSIONAL_G 0
//@}
//! @name Species Categories used during the iteration
/*!
* These defines are valid values for spStatus()
*/
//@{
//! Species is a component
#define VCS_SPECIES_COMPONENT 2
//! Species is a major species
/*!
* A major species is either a species in a multicomponent phase with
* significant concentration or its a Stoich Phase
*/
#define VCS_SPECIES_MAJOR 1
//! Species is a major species
/*!
* A major species is either a species in a multicomponent phase with
* significant concentration or its a Stoich Phase
*/
#define VCS_SPECIES_MINOR 0
//! Species lies in a multicomponent phase that is zeroed atm
/*!
* The species lies in a multicomponent phase that is currently
* deleted.
*/
#define VCS_SPECIES_ZEROEDPHASE -1
//! Species lies in a multicomponent phase, with concentration zero
/*!
* The species lies in a multicomponent phase that exists.
* It concentration is currently zero, even though it may
* or may not actually have a low mole fraction in the phase
* this situation occurs when phases pop back into life.
*/
#define VCS_SPECIES_ZEROEDMS -2
//! Species is a SS phase, that is currently zeroed out.
/*!
* The species lies in a single-species phase which
* is currently zereod out.
*/
#define VCS_SPECIES_ZEROEDSS -3
//! Species has such a small mole fraction it is deleted.
/*!
* The species is believed to have such a small mole fraction
* that it best to throw the calculation of it out.
* It will be aded back in at the end of the calculation.
*/
#define VCS_SPECIES_DELETED -4
//! Species refers to an electron in the metal
/*!
* The unknown is equal to the interfacial voltage
* drop across the interface on the SHE (standard
* hyrdogen electrode) scale (volts).
*/
#define VCS_SPECIES_INTERFACIALVOLTAGE -5
//@}
/*!
* @name Units for the chemical potential data and pressure variables
*
* @verbatim
Chem_Pot Pres vol moles
-------------------------------------------------
VCS_UNITS_KCALMOL = kcal/mol Pa m**3 kmol
VCS_UNITS_UNITLESS = MU / RT -> no units Pa m**3 kmol
VCS_UNITS_KJMOL = kJ / mol Pa m**3 kmol
VCS_UNITS_KELVIN = KELVIN -> MU / R Pa m**3 kmol
VCS_UNITS_MKS = Joules / Kmol (Cantera) Pa m**3 kmol
Energy:
VCS_UNITS_KCALMOL = kcal/mol
VCS_UNITS_UNITLESS = MU / RT -> no units
VCS_UNITS_KJMOL = kJ / mol
VCS_UNITS_KELVIN = KELVIN -> MU / R
VCS_UNITS_MKS = J / kmol
Pressure: (Pref and Pres)
VCS_UNITS_KCALMOL = Pa
VCS_UNITS_UNITLESS = Pa
VCS_UNITS_KJMOL = Pa
VCS_UNITS_KELVIN = Pa
VCS_UNITS_MKS = Pa = kg / m s2
@endverbatim
* @{
*/
#define VCS_UNITS_KCALMOL -1
#define VCS_UNITS_UNITLESS 0
#define VCS_UNITS_KJMOL 1
#define VCS_UNITS_KELVIN 2
#define VCS_UNITS_MKS 3
//@}
/*!
* @name Types of Element Constraint Equations
*
* There may be several different types of element constraints handled
* by the equilibrium program. These defines are used to assign each
* constraint to one category.
* @{
*/
//! Normal element constraint consisting of positive coefficients for the
//! formula matrix.
/*!
* All species have positive coefficients within the formula matrix.
* With this constraint, we may employ various strategies to handle
* small values of the element number successfully.
*/
#define VCS_ELEM_TYPE_ABSPOS 0
//! This refers to conservation of electrons
/*!
* Electrons may have positive or negative values in the Formula matrix.
*/
#define VCS_ELEM_TYPE_ELECTRONCHARGE 1
//! This refers to a charge neutrality of a single phase
/*!
* Charge neutrality may have positive or negative values in the Formula matrix.
*/
#define VCS_ELEM_TYPE_CHARGENEUTRALITY 2
//! Other constraint equations
/*!
* currently there are none
*/
#define VCS_ELEM_TYPE_OTHERCONSTRAINT 3
//@}
/*!
* @name Types of Species Unknowns in the problem
*
* @{
*/
//! Unknown refers to mole number of a single species
#define VCS_SPECIES_TYPE_MOLNUM 0
//! Unknown refers to the voltage level of a phase
/*!
* Typically, these species are electrons in metals. There is an
* infinite supply of them. However, their electrical potential
* is ddefined by the interface voltage.
*/
#define VCS_SPECIES_TYPE_INTERFACIALVOLTAGE -5
//@}
/*!
* @name Types of State Calculations within VCS
* These values determine where the
* results are storred within the VCS_SOLVE
* object.
* @{
*/
//! State Calculation based on the old or base mole numbers
#define VCS_STATECALC_OLD 0
//! State Calculation based on the new or tentative mole numbers
#define VCS_STATECALC_NEW 1
//! State Calculation based on a temporary set of mole numbers
#define VCS_STATECALC_TMP 2
//@}
}
#endif
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