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.

## ◆ cannotReact() [1/2]

 auto cannotReact ( Index ispecies ) -> void

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

Parameters
 ispecies The 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
 species The 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
 ispecies The 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
 species The 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
 ispecies The index of the species. value The upper bound value of the species amount/mass. unit The 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
 species The name of the species. value The upper bound value of the species amount/mass. unit The 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
 ispecies The 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
 species The 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
 ispecies The index of the species. value The lower bound value of the species amount/mass. unit The 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
 species The name of the species. value The lower bound value of the species amount/mass. unit The 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
 ispecies The 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
 species The 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
 ispecies The 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
 species The 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
 ispecies The 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
 species The name of the species whose amount is now allowed to decrease without bounds.

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