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Reaktoro
v2.11.0
A unified framework for modeling chemically reactive systems
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The class used to define reactivity restrictions in a chemical equilibrium calculation. More...
#include <EquilibriumRestrictions.hpp>
Public Member Functions | |
| EquilibriumRestrictions (ChemicalSystem const &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, Chars 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, Chars 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, Chars 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, Chars 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 -> ChemicalSystem const & |
| 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
-
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]
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]
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]
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]
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:
- Reaktoro/Equilibrium/EquilibriumRestrictions.hpp
