EquilibriumSolver Class Reference

Used for calculating chemical equilibrium states. More...

#include <EquilibriumSolver.hpp>

Public Member Functions
	EquilibriumSolver (ChemicalSystem const &system)
	Construct an EquilibriumSolver object with given chemical system.
	EquilibriumSolver (EquilibriumSpecs const &specs)
	Construct an EquilibriumSolver object with given chemical equilibrium specifications.
	EquilibriumSolver (EquilibriumSolver const &other)
	Construct a copy of an EquilibriumSolver object.
	~EquilibriumSolver ()
	Destroy this EquilibriumSolver object.
auto	operator= (EquilibriumSolver other) -> EquilibriumSolver &
	Assign a copy of an EquilibriumSolver object to this.
auto	solve (ChemicalState &state) -> EquilibriumResult
	Equilibrate a chemical state. More...
auto	solve (ChemicalState &state, EquilibriumRestrictions const &restrictions) -> EquilibriumResult
	Equilibrate a chemical state respecting given reactivity restrictions. More...
auto	solve (ChemicalState &state, EquilibriumConditions const &conditions) -> EquilibriumResult
	Equilibrate a chemical state respecting given constraint conditions. More...
auto	solve (ChemicalState &state, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) -> EquilibriumResult
	Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions. More...
auto	solve (ChemicalState &state, EquilibriumSensitivity &sensitivity) -> EquilibriumResult
	Equilibrate a chemical state and compute sensitivity derivatives. More...
auto	solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, EquilibriumRestrictions const &restrictions) -> EquilibriumResult
	Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives. More...
auto	solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, EquilibriumConditions const &conditions) -> EquilibriumResult
	Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives. More...
auto	solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) -> EquilibriumResult
	Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives. More...
auto	setOptions (EquilibriumOptions const &options) -> void
	Set the options of the equilibrium solver.

Detailed Description

Used for calculating chemical equilibrium states.

Member Function Documentation

solve() [1/8]

auto solve

(

ChemicalState &

state

)

-> EquilibriumResult

Equilibrate a chemical state.

Parameters

[in,out]

state

The initial guess for the calculation (in) and the computed equilibrium state (out)

solve() [2/8]

auto solve	(	ChemicalState &	state,
		EquilibriumRestrictions const &	restrictions
	)		-> EquilibriumResult

Equilibrate a chemical state respecting given reactivity restrictions.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed equilibrium state (out)
	restrictions	The reactivity restrictions on the amounts of selected species

solve() [3/8]

auto solve	(	ChemicalState &	state,
		EquilibriumConditions const &	conditions
	)		-> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed equilibrium state (out)
	conditions	The specified constraint conditions to be attained at chemical equilibrium

solve() [4/8]

auto solve	(	ChemicalState &	state,
		EquilibriumConditions const &	conditions,
		EquilibriumRestrictions const &	restrictions
	)		-> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed equilibrium state (out)
	conditions	The specified constraint conditions to be attained at chemical equilibrium
	restrictions	The reactivity restrictions on the amounts of selected species

solve() [5/8]

auto solve	(	ChemicalState &	state,
		EquilibriumSensitivity &	sensitivity
	)		-> EquilibriumResult

Equilibrate a chemical state and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed equilibrium state (out)
[out]	sensitivity	The sensitivity derivatives of the equilibrium state with respect to given input conditions

solve() [6/8]

auto solve	(	ChemicalState &	state,
		EquilibriumSensitivity &	sensitivity,
		EquilibriumRestrictions const &	restrictions
	)		-> EquilibriumResult

Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed equilibrium state (out)
[out]	sensitivity	The sensitivity derivatives of the equilibrium state with respect to given input conditions
	restrictions	The reactivity restrictions on the amounts of selected species

solve() [7/8]

auto solve	(	ChemicalState &	state,
		EquilibriumSensitivity &	sensitivity,
		EquilibriumConditions const &	conditions
	)		-> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed equilibrium state (out)
[out]	sensitivity	The sensitivity derivatives of the equilibrium state with respect to given input conditions
	conditions	The specified constraint conditions to be attained at chemical equilibrium

solve() [8/8]

auto solve	(	ChemicalState &	state,
		EquilibriumSensitivity &	sensitivity,
		EquilibriumConditions const &	conditions,
		EquilibriumRestrictions const &	restrictions
	)		-> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed equilibrium state (out)
[out]	sensitivity	The sensitivity derivatives of the equilibrium state with respect to given input conditions
	conditions	The specified constraint conditions to be attained at chemical equilibrium
	restrictions	The reactivity restrictions on the amounts of selected species

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

• Reaktoro/Equilibrium/EquilibriumSolver.hpp