vcs_defs.h File Reference
Defines and definitions within the vcs package. More...
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Defines | |
| #define | FALSE 0 |
| #define | MAX(x, y) (( (x) > (y) ) ? (x) : (y)) |
| #define | MIN(x, y) (( (x) < (y) ) ? (x) : (y)) |
| #define | SWAP(x1, x2, temp) ((temp) = (x1), (x1) = (x2), (x2) = (temp)) |
| #define | SQUARE(x) ((x) * (x)) |
| #define | DSIGN(x) (( (x) == (0.0) ) ? (0.0) : ( ((x) > 0.0) ? 1.0 : -1.0 )) |
| #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 |
Type of the underlying equilibrium solve | |
| #define | VCS_PROBTYPE_TP 0 |
| Current, it is always done holding T and P constant. | |
Sizes of Phases and Cutoff Mole Numbers | |
| #define | VCS_RELDELETE_SPECIES_CUTOFF 1.0e-64 |
| Cutoff relative mole fraction value, below which species are deleted from the equilibrium problem. | |
| #define | VCS_DELETE_MINORSPECIES_CUTOFF 1.0e-140 |
| Cutoff relative mole number value, below which species are deleted from the equilibrium problem. | |
| #define | VCS_SMALL_MULTIPHASE_SPECIES 1.0e-25 |
| Relative value of multiphase species mole number for a multiphase species which is small. | |
| #define | VCS_DELETE_PHASE_CUTOFF 1.0e-12 |
| Cutoff relative moles below which a phase is deleted from the equilibrium problem. | |
| #define | VCS_DELETE_ELEMENTABS_CUTOFF 1.0e-280 |
| Cutoff moles below which a phase or species which comprises the bulk of an element's total concentration is deleted. | |
State of Dimensional Units for Gibbs free energies | |
| #define | VCS_NONDIMENSIONAL_G 1 |
| nondimensional | |
| #define | VCS_DIMENSIONAL_G 0 |
| dimensioned | |
Species Categories used during the iteration | |
| #define | VCS_SPECIES_COMPONENT 2 |
| Species is a component. | |
| #define | VCS_SPECIES_MAJOR 1 |
| Species is a major species. | |
| #define | VCS_SPECIES_MINOR 0 |
| Species is a major species. | |
| #define | VCS_SPECIES_SMALLMS -1 |
| Species lies in a multicomponent phase, with a small phase concentration. | |
| #define | VCS_SPECIES_ZEROEDMS -2 |
| Species lies in a multicomponent phase with concentration zero. | |
| #define | VCS_SPECIES_ZEROEDSS -3 |
| Species is a SS phase, that is currently zeroed out. | |
| #define | VCS_SPECIES_DELETED -4 |
| Species has such a small mole fraction it is deleted even though its phase may possibly exist. | |
| #define | VCS_SPECIES_INTERFACIALVOLTAGE -5 |
| Species refers to an electron in the metal. | |
| #define | VCS_SPECIES_ZEROEDPHASE -6 |
| Species lies in a multicomponent phase that is zeroed atm. | |
| #define | VCS_SPECIES_ACTIVEBUTZERO -7 |
| Species lies in a multicomponent phase that is active, but species concentration is zero. | |
| #define | VCS_SPECIES_STOICHZERO -8 |
| Species lies in a multicomponent phase that is active, but species concentration is zero due to stoich constraint. | |
Phase Categories used during the iteration | |
| #define | VCS_PHASE_EXIST_ALWAYS 3 |
| Always exists because it contains inerts which can't exist in any other phase. | |
| #define | VCS_PHASE_EXIST_YES 2 |
| Phase is a normal phase that currently exists. | |
| #define | VCS_PHASE_EXIST_MINORCONC 1 |
| Phase is a normal phase that exists in a small concentration. | |
| #define | VCS_PHASE_EXIST_NO 0 |
| Phase doesn't currently exist in the mixture. | |
| #define | VCS_PHASE_EXIST_ZEROEDPHASE -6 |
| Phase currently is zeroed due to a programmatic issue. | |
Units for the chemical potential data and pressure variables | |
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
| |
| #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 |
Types of Element Constraint Equations | |
| #define | VCS_ELEM_TYPE_ABSPOS 0 |
| Normal element constraint consisting of positive coefficients for the formula matrix. | |
| #define | VCS_ELEM_TYPE_ELECTRONCHARGE 1 |
| This refers to conservation of electrons. | |
| #define | VCS_ELEM_TYPE_CHARGENEUTRALITY 2 |
| This refers to a charge neutrality of a single phase. | |
| #define | VCS_ELEM_TYPE_OTHERCONSTRAINT 3 |
| Other constraint equations. | |
Types of Species Unknowns in the problem | |
| #define | VCS_SPECIES_TYPE_MOLNUM 0 |
| Unknown refers to mole number of a single species. | |
| #define | VCS_SPECIES_TYPE_INTERFACIALVOLTAGE -5 |
| Unknown refers to the voltage level of a phase. | |
Types of State Calculations within VCS | |
| #define | VCS_STATECALC_UNKNOWN -1 |
| State Calculation is currently in an unknown state. | |
| #define | VCS_STATECALC_OLD 0 |
| State Calculation based on the old or base mole numbers. | |
| #define | VCS_STATECALC_NEW 1 |
| State Calculation based on the new or tentative mole numbers. | |
| #define | VCS_STATECALC_PHASESTABILITY 2 |
| State Calculation based on tentative mole numbers for a phase which is currently zeroed, but is being evaluated for whether it should pop back into existence. | |
| #define | VCS_STATECALC_TMP 3 |
| State Calculation based on a temporary set of mole numbers. | |
Detailed Description
Defines and definitions within the vcs package.
Definition in file vcs_defs.h.
Define Documentation
| #define VCS_DELETE_ELEMENTABS_CUTOFF 1.0e-280 |
Cutoff moles below which a phase or species which comprises the bulk of an element's total concentration is deleted.
Definition at line 113 of file vcs_defs.h.
| #define VCS_DELETE_MINORSPECIES_CUTOFF 1.0e-140 |
Cutoff relative mole number value, below which species are deleted from the equilibrium problem.
Definition at line 94 of file vcs_defs.h.
| #define VCS_DELETE_PHASE_CUTOFF 1.0e-12 |
Cutoff relative moles below which a phase is deleted from the equilibrium problem.
Definition at line 106 of file vcs_defs.h.
| #define VCS_DIMENSIONAL_G 0 |
dimensioned
Definition at line 126 of file vcs_defs.h.
| #define VCS_ELEM_TYPE_ABSPOS 0 |
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.
Definition at line 300 of file vcs_defs.h.
| #define VCS_ELEM_TYPE_CHARGENEUTRALITY 2 |
This refers to a charge neutrality of a single phase.
Charge neutrality may have positive or negative values in the Formula matrix.
Definition at line 312 of file vcs_defs.h.
| #define VCS_ELEM_TYPE_ELECTRONCHARGE 1 |
This refers to conservation of electrons.
Electrons may have positive or negative values in the Formula matrix.
Definition at line 306 of file vcs_defs.h.
| #define VCS_ELEM_TYPE_OTHERCONSTRAINT 3 |
| #define VCS_NONDIMENSIONAL_G 1 |
nondimensional
Definition at line 124 of file vcs_defs.h.
| #define VCS_PHASE_EXIST_ALWAYS 3 |
Always exists because it contains inerts which can't exist in any other phase.
These defines are valid values for the phase existence flag
Definition at line 227 of file vcs_defs.h.
| #define VCS_PHASE_EXIST_MINORCONC 1 |
Phase is a normal phase that exists in a small concentration.
Concentration is so small that it must be calculated using an alternate method
Definition at line 237 of file vcs_defs.h.
| #define VCS_PHASE_EXIST_NO 0 |
Phase doesn't currently exist in the mixture.
Definition at line 240 of file vcs_defs.h.
| #define VCS_PHASE_EXIST_YES 2 |
Phase is a normal phase that currently exists.
Definition at line 230 of file vcs_defs.h.
| #define VCS_PHASE_EXIST_ZEROEDPHASE -6 |
Phase currently is zeroed due to a programmatic issue.
We zero phases because we want to follow phase stability boundaries.
Definition at line 246 of file vcs_defs.h.
| #define VCS_PROBTYPE_TP 0 |
Current, it is always done holding T and P constant.
Definition at line 76 of file vcs_defs.h.
| #define VCS_RELDELETE_SPECIES_CUTOFF 1.0e-64 |
Cutoff relative mole fraction value, below which species are deleted from the equilibrium problem.
Definition at line 88 of file vcs_defs.h.
| #define VCS_SMALL_MULTIPHASE_SPECIES 1.0e-25 |
Relative value of multiphase species mole number for a multiphase species which is small.
Definition at line 100 of file vcs_defs.h.
| #define VCS_SPECIES_ACTIVEBUTZERO -7 |
Species lies in a multicomponent phase that is active, but species concentration is zero.
The species lies in a multicomponent phase which currently does exist. It concentration is currently identically zero, though the phase exists. Note, this is a temporary condition that exists at the start of an equilibrium problem. The species is soon "birthed" or "deleted".
Definition at line 207 of file vcs_defs.h.
| #define VCS_SPECIES_COMPONENT 2 |
Species is a component.
These defines are valid values for spStatus()
Definition at line 136 of file vcs_defs.h.
| #define VCS_SPECIES_DELETED -4 |
Species has such a small mole fraction it is deleted even though its phase may possibly exist.
The species is believed to have such a small mole fraction that it best to throw the calculation of it out. It will be added back in at the end of the calculation.
Definition at line 181 of file vcs_defs.h.
| #define VCS_SPECIES_INTERFACIALVOLTAGE -5 |
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).
Definition at line 189 of file vcs_defs.h.
| #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
Definition at line 143 of file vcs_defs.h.
| #define VCS_SPECIES_MINOR 0 |
Species is a major species.
A major species is either a species in a multicomponent phase with significant concentration or its a Stoich Phase
Definition at line 150 of file vcs_defs.h.
| #define VCS_SPECIES_SMALLMS -1 |
Species lies in a multicomponent phase, with a small phase concentration.
The species lies in a multicomponent phase that exists. It concentration is currently very low, necessitating a different method of calculation.
Definition at line 158 of file vcs_defs.h.
| #define VCS_SPECIES_STOICHZERO -8 |
Species lies in a multicomponent phase that is active, but species concentration is zero due to stoich constraint.
The species lies in a multicomponent phase which currently does exist. Its concentration is currently identically zero, though the phase exists. This is a permament condition due to stoich constraints
Definition at line 217 of file vcs_defs.h.
| #define VCS_SPECIES_TYPE_INTERFACIALVOLTAGE -5 |
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.
Definition at line 335 of file vcs_defs.h.
Referenced by vcs_MultiPhaseEquil::equilibrate_TP().
| #define VCS_SPECIES_TYPE_MOLNUM 0 |
Unknown refers to mole number of a single species.
Definition at line 327 of file vcs_defs.h.
| #define VCS_SPECIES_ZEROEDMS -2 |
Species lies in a multicomponent phase with concentration zero.
The species lies in a multicomponent phase which currently doesn't exist. It concentration is currently zero.
Definition at line 165 of file vcs_defs.h.
| #define VCS_SPECIES_ZEROEDPHASE -6 |
Species lies in a multicomponent phase that is zeroed atm.
The species lies in a multicomponent phase that is currently deleted and will stay deleted due to a choice from a higher level. These species will formally always have zero mole numbers in the solution vector.
Definition at line 198 of file vcs_defs.h.
| #define VCS_SPECIES_ZEROEDSS -3 |
Species is a SS phase, that is currently zeroed out.
The species lies in a single-species phase which is currently zereod out.
Definition at line 172 of file vcs_defs.h.
| #define VCS_STATECALC_NEW 1 |
State Calculation based on the new or tentative mole numbers.
Definition at line 351 of file vcs_defs.h.
| #define VCS_STATECALC_OLD 0 |
State Calculation based on the old or base mole numbers.
Definition at line 348 of file vcs_defs.h.
| #define VCS_STATECALC_PHASESTABILITY 2 |
State Calculation based on tentative mole numbers for a phase which is currently zeroed, but is being evaluated for whether it should pop back into existence.
Definition at line 356 of file vcs_defs.h.
| #define VCS_STATECALC_TMP 3 |
State Calculation based on a temporary set of mole numbers.
Definition at line 359 of file vcs_defs.h.
| #define VCS_STATECALC_UNKNOWN -1 |
State Calculation is currently in an unknown state.
Definition at line 346 of file vcs_defs.h.
| #define VCS_SUCCESS 0 |
ERROR CODES
Definition at line 59 of file vcs_defs.h.
