Cantera 2.6.0

Namespaces | Macros
vcs_defs.h File Reference

Defines and definitions within the vcs package. More...

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## Namespaces
namespace | Cantera
| Namespace for the Cantera kernel.

## Macros
#define | VCS_SSVOL_IDEALGAS 0
| Models for the standard state volume of each species. More...
#define | VCS_SSVOL_CONSTANT 1
#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
Sizes of Phases and Cutoff Mole Numbers
     All size parameters are listed here
#define | VCS_RELDELETE_SPECIES_CUTOFF 1.0e-64
| Cutoff relative mole fraction value, below which species are deleted from the equilibrium problem. More...
#define | VCS_DELETE_MINORSPECIES_CUTOFF 1.0e-140
| Cutoff relative mole number value, below which species are deleted from the equilibrium problem. More...
#define | VCS_SMALL_MULTIPHASE_SPECIES 1.0e-25
| Relative value of multiphase species mole number for a multiphase species which is small. More...
#define | VCS_DELETE_PHASE_CUTOFF 1.0e-13
| Cutoff relative moles below which a phase is deleted from the equilibrium problem. More...
#define | VCS_POP_PHASE_MOLENUM 1.0e-11
| Relative mole number of species in a phase that is created We want this to be comfortably larger than the VCS_DELETE_PHASE_CUTOFF value so that the phase can have a chance to survive. More...
#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. More...
#define | VCS_MAXSTEPS 50000
| Maximum steps in the inner loop. More...
Species Categories used during the iteration
#define | VCS_SPECIES_COMPONENT_STOICHZERO 3
| Species is a component which can never be nonzero because of a stoichiometric constraint. More...
#define | VCS_SPECIES_COMPONENT 2
| Species is a component which can be nonzero. More...
#define | VCS_SPECIES_MAJOR 1
| Species is a major species. More...
#define | VCS_SPECIES_MINOR 0
| Species is a major species. More...
#define | VCS_SPECIES_SMALLMS -1
| Species lies in a multicomponent phase, with a small phase concentration. More...
#define | VCS_SPECIES_ZEROEDMS -2
| Species lies in a multicomponent phase with concentration zero. More...
#define | VCS_SPECIES_ZEROEDSS -3
| Species is a SS phase, that is currently zeroed out. More...
#define | VCS_SPECIES_DELETED -4
| Species has such a small mole fraction it is deleted even though its phase may possibly exist. More...
#define | VCS_SPECIES_INTERFACIALVOLTAGE -5
| Species refers to an electron in the metal. More...
#define | VCS_SPECIES_ZEROEDPHASE -6
| Species lies in a multicomponent phase that is zeroed atm. More...
#define | VCS_SPECIES_ACTIVEBUTZERO -7
| Species lies in a multicomponent phase that is active, but species concentration is zero. More...
#define | VCS_SPECIES_STOICHZERO -8
| Species lies in a multicomponent phase that is active, but species concentration is zero due to stoich constraint. More...
Phase Categories used during the iteration
#define | VCS_PHASE_EXIST_ALWAYS 3
#define | VCS_PHASE_EXIST_YES 2
| Phase is a normal phase that currently exists. More...
#define | VCS_PHASE_EXIST_MINORCONC 1
| Phase is a normal phase that exists in a small concentration. More...
#define | VCS_PHASE_EXIST_NO 0
| Phase doesn't currently exist in the mixture. More...
#define | VCS_PHASE_EXIST_ZEROEDPHASE -6
| Phase currently is zeroed due to a programmatic issue. More...
Types of Element Constraint Equations
There may be several different types of element constraints handled by the equilibrium program and by Cantera in other contexts. These defines are used to assign each constraint to one category.
#define | VCS_ELEM_TYPE_TURNEDOFF -1
| An element constraint that is current turned off. More...
#define | VCS_ELEM_TYPE_ABSPOS 0
| Normal element constraint consisting of positive coefficients for the formula matrix. More...
#define | VCS_ELEM_TYPE_ELECTRONCHARGE 1
| This refers to conservation of electrons. More...
#define | VCS_ELEM_TYPE_CHARGENEUTRALITY 2
| This refers to a charge neutrality of a single phase. More...
#define | VCS_ELEM_TYPE_LATTICERATIO 3
| Constraint associated with maintaining a fixed lattice stoichiometry in the solids. More...
#define | VCS_ELEM_TYPE_KINETICFROZEN 4
| Constraint associated with maintaining frozen kinetic equilibria in some functional groups within molecules. More...
#define | VCS_ELEM_TYPE_SURFACECONSTRAINT 5
| Constraint associated with the maintenance of a surface phase. More...
#define | VCS_ELEM_TYPE_OTHERCONSTRAINT 6
| Other constraint equations. More...
Types of Species Unknowns in the problem
#define | VCS_SPECIES_TYPE_MOLNUM 0
| Unknown refers to mole number of a single species. More...
#define | VCS_SPECIES_TYPE_INTERFACIALVOLTAGE -5
| Unknown refers to the voltage level of a phase. More...
Types of State Calculations within VCS. These values determine where
the results are stored within the VCS_SOLVE object.
#define | VCS_STATECALC_UNKNOWN -1
| State Calculation is currently in an unknown state. More...
#define | VCS_STATECALC_OLD 0
| State Calculation based on the old or base mole numbers. More...
#define | VCS_STATECALC_NEW 1
| State Calculation based on the new or tentative mole numbers. More...
#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. More...
#define | VCS_STATECALC_TMP 3
| State Calculation based on a temporary set of mole numbers. More...

## Detailed Description

Defines and definitions within the vcs package.

Definition in file vcs_defs.h.

## Macro Definition Documentation

## ◆ VCS_SUCCESS

#define VCS_SUCCESS 0

ERROR CODES

Definition at line 18 of file vcs_defs.h.

## ◆ VCS_NOMEMORY

#define VCS_NOMEMORY 1

Definition at line 19 of file vcs_defs.h.

## ◆ VCS_FAILED_CONVERGENCE

#define VCS_FAILED_CONVERGENCE -1

Definition at line 20 of file vcs_defs.h.

## ◆ VCS_SHOULDNT_BE_HERE

#define VCS_SHOULDNT_BE_HERE -2

Definition at line 21 of file vcs_defs.h.

## ◆ VCS_PUB_BAD

#define VCS_PUB_BAD -3

Definition at line 22 of file vcs_defs.h.

## ◆ VCS_THERMO_OUTOFRANGE

#define VCS_THERMO_OUTOFRANGE -4

Definition at line 23 of file vcs_defs.h.

## ◆ VCS_FAILED_LOOKUP

#define VCS_FAILED_LOOKUP -5

Definition at line 24 of file vcs_defs.h.

## ◆ VCS_MP_FAIL

#define VCS_MP_FAIL -6

Definition at line 25 of file vcs_defs.h.

## ◆ VCS_SSVOL_IDEALGAS

#define VCS_SSVOL_IDEALGAS 0

Models for the standard state volume of each species.

Definition at line 29 of file vcs_defs.h.

## ◆ VCS_SSVOL_CONSTANT

#define VCS_SSVOL_CONSTANT 1

Definition at line 30 of file vcs_defs.h.

## ◆ VCS_RELDELETE_SPECIES_CUTOFF

#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 42 of file vcs_defs.h.

## ◆ VCS_DELETE_MINORSPECIES_CUTOFF

#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 48 of file vcs_defs.h.

## ◆ VCS_SMALL_MULTIPHASE_SPECIES

#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 54 of file vcs_defs.h.

## ◆ VCS_DELETE_PHASE_CUTOFF

#define VCS_DELETE_PHASE_CUTOFF 1.0e-13

Cutoff relative moles below which a phase is deleted from the equilibrium problem.

Definition at line 60 of file vcs_defs.h.

## ◆ VCS_POP_PHASE_MOLENUM

#define VCS_POP_PHASE_MOLENUM 1.0e-11

Relative mole number of species in a phase that is created We want this to be comfortably larger than the VCS_DELETE_PHASE_CUTOFF value so that the phase can have a chance to survive.

Definition at line 67 of file vcs_defs.h.

## ◆ VCS_DELETE_ELEMENTABS_CUTOFF

#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 74 of file vcs_defs.h.

## ◆ VCS_MAXSTEPS

#define VCS_MAXSTEPS 50000

Maximum steps in the inner loop.

Definition at line 79 of file vcs_defs.h.

## ◆ VCS_SPECIES_COMPONENT_STOICHZERO

#define VCS_SPECIES_COMPONENT_STOICHZERO 3

Species is a component which can never be nonzero because of a stoichiometric constraint.

These defines are valid values for spStatus()

An example of this would be a species that contains Ni. But, the amount of Ni elements is exactly zero.

Definition at line 96 of file vcs_defs.h.

## ◆ VCS_SPECIES_COMPONENT

#define VCS_SPECIES_COMPONENT 2

Species is a component which can be nonzero.

Definition at line 99 of file vcs_defs.h.

## ◆ VCS_SPECIES_MAJOR

#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 it's a Stoich Phase

Definition at line 106 of file vcs_defs.h.

## ◆ VCS_SPECIES_MINOR

#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 it's a Stoich Phase

Definition at line 113 of file vcs_defs.h.

## ◆ VCS_SPECIES_SMALLMS

#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 120 of file vcs_defs.h.

## ◆ VCS_SPECIES_ZEROEDMS

#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 127 of file vcs_defs.h.

## ◆ VCS_SPECIES_ZEROEDSS

#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 zeroed out.

Definition at line 133 of file vcs_defs.h.

## ◆ VCS_SPECIES_DELETED

#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 142 of file vcs_defs.h.

## ◆ VCS_SPECIES_INTERFACIALVOLTAGE

#define VCS_SPECIES_INTERFACIALVOLTAGE -5

Species refers to an electron in the metal.

The unknown is equal to the electric potential of the phase in which it exists.

Definition at line 149 of file vcs_defs.h.

## ◆ VCS_SPECIES_ZEROEDPHASE

#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 157 of file vcs_defs.h.

## ◆ VCS_SPECIES_ACTIVEBUTZERO

#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 167 of file vcs_defs.h.

## ◆ VCS_SPECIES_STOICHZERO

#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 permanent condition due to stoich constraints.

An example of this would be a species that contains Ni. But, the amount of Ni elements in the current problem statement is exactly zero.

Definition at line 179 of file vcs_defs.h.

## ◆ VCS_PHASE_EXIST_ALWAYS

#define VCS_PHASE_EXIST_ALWAYS 3

These defines are valid values for the phase existence flag Always exists because it contains inerts which can't exist in any other phase

Definition at line 189 of file vcs_defs.h.

## ◆ VCS_PHASE_EXIST_YES

#define VCS_PHASE_EXIST_YES 2

Phase is a normal phase that currently exists.

Definition at line 192 of file vcs_defs.h.

## ◆ VCS_PHASE_EXIST_MINORCONC

#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 199 of file vcs_defs.h.

## ◆ VCS_PHASE_EXIST_NO

#define VCS_PHASE_EXIST_NO 0

Phase doesn't currently exist in the mixture.

Definition at line 202 of file vcs_defs.h.

## ◆ VCS_PHASE_EXIST_ZEROEDPHASE

#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 208 of file vcs_defs.h.

## ◆ VCS_ELEM_TYPE_TURNEDOFF

#define VCS_ELEM_TYPE_TURNEDOFF -1

An element constraint that is current turned off.

Definition at line 223 of file vcs_defs.h.

## ◆ VCS_ELEM_TYPE_ABSPOS

#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 232 of file vcs_defs.h.

## ◆ VCS_ELEM_TYPE_ELECTRONCHARGE

#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 238 of file vcs_defs.h.

## ◆ VCS_ELEM_TYPE_CHARGENEUTRALITY

#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 244 of file vcs_defs.h.

## ◆ VCS_ELEM_TYPE_LATTICERATIO

#define VCS_ELEM_TYPE_LATTICERATIO 3

Constraint associated with maintaining a fixed lattice stoichiometry in the solids.

The constraint may have positive or negative values. The lattice 0 species will have negative values while higher lattices will have positive values

Definition at line 252 of file vcs_defs.h.

## ◆ VCS_ELEM_TYPE_KINETICFROZEN

#define VCS_ELEM_TYPE_KINETICFROZEN 4

Constraint associated with maintaining frozen kinetic equilibria in some functional groups within molecules.

We seek here to say that some functional groups or ionic states should be treated as if they are separate elements given the time scale of the problem. This will be abs positive constraint. We have not implemented any examples yet. A requirement will be that we must be able to add and subtract these constraints.

Definition at line 263 of file vcs_defs.h.

## ◆ VCS_ELEM_TYPE_SURFACECONSTRAINT

#define VCS_ELEM_TYPE_SURFACECONSTRAINT 5

Constraint associated with the maintenance of a surface phase.

We don't have any examples of this yet either. However, surfaces only exist because they are interfaces between bulk layers. If we want to treat surfaces within thermodynamic systems we must come up with a way to constrain their total number.

Definition at line 272 of file vcs_defs.h.

## ◆ VCS_ELEM_TYPE_OTHERCONSTRAINT

#define VCS_ELEM_TYPE_OTHERCONSTRAINT 6

Other constraint equations.

currently there are none

Definition at line 277 of file vcs_defs.h.

## ◆ VCS_SPECIES_TYPE_MOLNUM

#define VCS_SPECIES_TYPE_MOLNUM 0

Unknown refers to mole number of a single species.

Definition at line 285 of file vcs_defs.h.

## ◆ VCS_SPECIES_TYPE_INTERFACIALVOLTAGE

#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 sometimes allowed to vary, for example if the open circuit voltage is sought after.

Definition at line 293 of file vcs_defs.h.

## ◆ VCS_STATECALC_UNKNOWN

#define VCS_STATECALC_UNKNOWN -1

State Calculation is currently in an unknown state.

Definition at line 302 of file vcs_defs.h.

## ◆ VCS_STATECALC_OLD

#define VCS_STATECALC_OLD 0

State Calculation based on the old or base mole numbers.

Definition at line 304 of file vcs_defs.h.

## ◆ VCS_STATECALC_NEW

#define VCS_STATECALC_NEW 1

State Calculation based on the new or tentative mole numbers.

Definition at line 307 of file vcs_defs.h.

## ◆ VCS_STATECALC_PHASESTABILITY

#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 312 of file vcs_defs.h.

## ◆ VCS_STATECALC_TMP

#define VCS_STATECALC_TMP 3

State Calculation based on a temporary set of mole numbers.

Definition at line 315 of file vcs_defs.h.