Reaktoro  v2.0.0
A unified framework for modeling chemically reactive systems
EquilibriumRestrictions Class Reference

The class used to define reactivity restrictions in a chemical equilibrium calculation. More...

#include <EquilibriumRestrictions.hpp>

Public Member Functions

 EquilibriumRestrictions (const ChemicalSystem &system)
 Construct an EquilibriumRestrictions object.
 
auto cannotReact (Index ispecies) -> void
 Prevent the amount of a species from changing during the chemical equilibrium calculation. More...
 
auto cannotReact (String species) -> void
 Prevent the amount of a species from changing during the chemical equilibrium calculation. More...
 
auto cannotIncrease (Index ispecies) -> void
 Prevent the amount of a species from increasing during the chemical equilibrium calculation. More...
 
auto cannotIncrease (String species) -> void
 Prevent the amount of a species from increasing during the chemical equilibrium calculation. More...
 
auto cannotIncreaseAbove (Index ispecies, double value, String unit="mol") -> void
 Prevent the amount/mass of a species from increasing above a value during the chemical equilibrium calculation. More...
 
auto cannotIncreaseAbove (String species, double value, String unit="mol") -> void
 Prevent the amount/mass of a species from increasing above a value during the chemical equilibrium calculation. More...
 
auto cannotDecrease (Index ispecies) -> void
 Prevent the amount of a species from decreasing during the chemical equilibrium calculation. More...
 
auto cannotDecrease (String species) -> void
 Prevent the amount of a species from decreasing during the chemical equilibrium calculation. More...
 
auto cannotDecreaseBelow (Index ispecies, double value, String unit="mol") -> void
 Prevent the amount/mass of a species from decreasing below a value during the chemical equilibrium calculation. More...
 
auto cannotDecreaseBelow (String species, double value, String unit="mol") -> void
 Prevent the amount/mass of a species from decreasing below a value during the chemical equilibrium calculation. More...
 
auto canReactFreely (Index ispecies) -> void
 Remove any previously set increase/decrease restriction on the amount of a species. More...
 
auto canReactFreely (String species) -> void
 Remove any previously set increase/decrease restriction on the amount of a species. More...
 
auto canIncreaseFreely (Index ispecies) -> void
 Remove any previously set increase restriction on the amount of a species. More...
 
auto canIncreaseFreely (String species) -> void
 Remove any previously set increase restriction on the amount of a species. More...
 
auto canDecreaseFreely (Index ispecies) -> void
 Remove any previously set decrease restriction on the amount of a species. More...
 
auto canDecreaseFreely (String species) -> void
 Remove any previously set decrease restriction on the amount of a species. More...
 
auto system () const -> const ChemicalSystem &
 Return the chemical system associated with the equilibrium conditions.
 
auto speciesCannotIncrease () const -> Set< Index > const &
 Return the indices of the species whose amounts cannot increase.
 
auto speciesCannotDecrease () const -> Set< Index > const &
 Return the indices of the species whose amounts cannot decrease.
 
auto speciesCannotIncreaseAbove () const -> Map< Index, double > const &
 Return the indices of the species whose amounts cannot increase above a given value.
 
auto speciesCannotDecreaseBelow () const -> Map< Index, double > const &
 Return the indices of the species whose amounts cannot decrease below a given value.
 

Detailed Description

The class used to define reactivity restrictions in a chemical equilibrium calculation.

Member Function Documentation

◆ cannotReact() [1/2]

auto cannotReact ( Index  ispecies) -> void

Prevent the amount of a species from changing during the chemical equilibrium calculation.

Parameters
ispeciesThe index of the species whose amount cannot change.

◆ cannotReact() [2/2]

auto cannotReact ( String  species) -> void

Prevent the amount of a species from changing during the chemical equilibrium calculation.

Parameters
speciesThe name of the species whose amount cannot change.

◆ cannotIncrease() [1/2]

auto cannotIncrease ( Index  ispecies) -> void

Prevent the amount of a species from increasing during the chemical equilibrium calculation.

Parameters
ispeciesThe index of the species.

◆ cannotIncrease() [2/2]

auto cannotIncrease ( String  species) -> void

Prevent the amount of a species from increasing during the chemical equilibrium calculation.

Parameters
speciesThe name of the species.

◆ cannotIncreaseAbove() [1/2]

auto cannotIncreaseAbove ( Index  ispecies,
double  value,
String  unit = "mol" 
) -> void

Prevent the amount/mass of a species from increasing above a value during the chemical equilibrium calculation.

Parameters
ispeciesThe index of the species.
valueThe upper bound value of the species amount/mass.
unitThe unit of the upper bound value (must be convertible to mol or kg).

◆ cannotIncreaseAbove() [2/2]

auto cannotIncreaseAbove ( String  species,
double  value,
String  unit = "mol" 
) -> void

Prevent the amount/mass of a species from increasing above a value during the chemical equilibrium calculation.

Parameters
speciesThe name of the species.
valueThe upper bound value of the species amount/mass.
unitThe unit of the upper bound value (must be convertible to mol or kg).

◆ cannotDecrease() [1/2]

auto cannotDecrease ( Index  ispecies) -> void

Prevent the amount of a species from decreasing during the chemical equilibrium calculation.

Parameters
ispeciesThe index of the species.

◆ cannotDecrease() [2/2]

auto cannotDecrease ( String  species) -> void

Prevent the amount of a species from decreasing during the chemical equilibrium calculation.

Parameters
speciesThe name of the species.

◆ cannotDecreaseBelow() [1/2]

auto cannotDecreaseBelow ( Index  ispecies,
double  value,
String  unit = "mol" 
) -> void

Prevent the amount/mass of a species from decreasing below a value during the chemical equilibrium calculation.

Parameters
ispeciesThe index of the species.
valueThe lower bound value of the species amount/mass.
unitThe unit of the lower bound value (must be convertible to mol or kg).

◆ cannotDecreaseBelow() [2/2]

auto cannotDecreaseBelow ( String  species,
double  value,
String  unit = "mol" 
) -> void

Prevent the amount/mass of a species from decreasing below a value during the chemical equilibrium calculation.

Parameters
speciesThe name of the species.
valueThe lower bound value of the species amount/mass.
unitThe unit of the lower bound value (must be convertible to mol or kg).

◆ canReactFreely() [1/2]

auto canReactFreely ( Index  ispecies) -> void

Remove any previously set increase/decrease restriction on the amount of a species.

Parameters
ispeciesThe index of the species whose amount is now allowed to change without bounds.

◆ canReactFreely() [2/2]

auto canReactFreely ( String  species) -> void

Remove any previously set increase/decrease restriction on the amount of a species.

Parameters
speciesThe name of the species whose amount is now allowed to change without bounds.

◆ canIncreaseFreely() [1/2]

auto canIncreaseFreely ( Index  ispecies) -> void

Remove any previously set increase restriction on the amount of a species.

Parameters
ispeciesThe index of the species whose amount is now allowed to increase without bounds.

◆ canIncreaseFreely() [2/2]

auto canIncreaseFreely ( String  species) -> void

Remove any previously set increase restriction on the amount of a species.

Parameters
speciesThe name of the species whose amount is now allowed to increase without bounds.

◆ canDecreaseFreely() [1/2]

auto canDecreaseFreely ( Index  ispecies) -> void

Remove any previously set decrease restriction on the amount of a species.

Parameters
ispeciesThe index of the species whose amount is now allowed to decrease without bounds.

◆ canDecreaseFreely() [2/2]

auto canDecreaseFreely ( String  species) -> void

Remove any previously set decrease restriction on the amount of a species.

Parameters
speciesThe name of the species whose amount is now allowed to decrease without bounds.

The documentation for this class was generated from the following file: