SmartKineticsSolver Class Reference

Used for chemical kinetics calculations. More...

#include <SmartKineticsSolver.hpp>

Public Member Functions
	SmartKineticsSolver (ChemicalSystem const &system)
	Construct an SmartKineticsSolver object with given chemical system.
	SmartKineticsSolver (EquilibriumSpecs const &specs)
	Construct an SmartKineticsSolver object with given chemical equilibrium specifications to be attained during chemical kinetics.
	SmartKineticsSolver (SmartKineticsSolver const &other)
	Construct a copy of an SmartKineticsSolver object.
	~SmartKineticsSolver ()
	Destroy this SmartKineticsSolver object.
auto	operator= (SmartKineticsSolver other) -> SmartKineticsSolver &
	Assign a copy of an SmartKineticsSolver object to this.
auto	solve (ChemicalState &state, real const &dt) -> SmartKineticsResult
	React a chemical state for a given time interval. More...
auto	solve (ChemicalState &state, real const &dt, EquilibriumRestrictions const &restrictions) -> SmartKineticsResult
	React a chemical state for a given time interval respecting given reactivity restrictions. More...
auto	solve (ChemicalState &state, real const &dt, EquilibriumConditions const &conditions) -> SmartKineticsResult
	React a chemical state for a given time interval respecting given constraint conditions. More...
auto	solve (ChemicalState &state, real const &dt, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) -> SmartKineticsResult
	React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions. More...
auto	solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt) -> SmartKineticsResult
	React a chemical state for a given time interval and compute sensitivity derivatives. More...
auto	solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt, EquilibriumRestrictions const &restrictions) -> SmartKineticsResult
	React a chemical state for a given time interval respecting given reactivity restrictions and compute sensitivity derivatives. More...
auto	solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt, EquilibriumConditions const &conditions) -> SmartKineticsResult
	React a chemical state for a given time interval respecting given constraint conditions and compute sensitivity derivatives. More...
auto	solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) -> SmartKineticsResult
	React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives. More...
auto	setOptions (SmartKineticsOptions const &options) -> void
	Set the options of the kinetics solver.

Detailed Description

Used for chemical kinetics calculations.

Member Function Documentation

solve() [1/8]

auto solve	(	ChemicalState &	state,
		real const &	dt
	)		-> SmartKineticsResult

React a chemical state for a given time interval.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	dt	The time step in the kinetics calculation (in s).

solve() [2/8]

auto solve	(	ChemicalState &	state,
		real const &	dt,
		EquilibriumRestrictions const &	restrictions
	)		-> SmartKineticsResult

React a chemical state for a given time interval respecting given reactivity restrictions.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	dt	The time step in the kinetics calculation (in s).
	restrictions	The reactivity restrictions on the amounts of selected species

solve() [3/8]

auto solve	(	ChemicalState &	state,
		real const &	dt,
		EquilibriumConditions const &	conditions
	)		-> SmartKineticsResult

React a chemical state for a given time interval respecting given constraint conditions.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	dt	The time step in the kinetics calculation (in s).
	conditions	The specified constraint conditions to be attained during chemical kinetics

solve() [4/8]

auto solve	(	ChemicalState &	state,
		real const &	dt,
		EquilibriumConditions const &	conditions,
		EquilibriumRestrictions const &	restrictions
	)		-> SmartKineticsResult

React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
	dt	The time step in the kinetics calculation (in s).
	conditions	The specified constraint conditions to be attained during chemical kinetics
	restrictions	The reactivity restrictions on the amounts of selected species

solve() [5/8]

auto solve	(	ChemicalState &	state,
		KineticsSensitivity &	sensitivity,
		real const &	dt
	)		-> SmartKineticsResult

React a chemical state for a given time interval and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
[out]	sensitivity	The sensitivity derivatives of the reacted state with respect to given input conditions
	dt	The time step in the kinetics calculation (in s).

solve() [6/8]

auto solve	(	ChemicalState &	state,
		KineticsSensitivity &	sensitivity,
		real const &	dt,
		EquilibriumRestrictions const &	restrictions
	)		-> SmartKineticsResult

React a chemical state for a given time interval respecting given reactivity restrictions and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
[out]	sensitivity	The sensitivity derivatives of the reacted state with respect to given input conditions
	dt	The time step in the kinetics calculation (in s).
	restrictions	The reactivity restrictions on the amounts of selected species

solve() [7/8]

auto solve	(	ChemicalState &	state,
		KineticsSensitivity &	sensitivity,
		real const &	dt,
		EquilibriumConditions const &	conditions
	)		-> SmartKineticsResult

React a chemical state for a given time interval respecting given constraint conditions and compute sensitivity derivatives.

Parameters

[in,out]	state	The initial guess for the calculation (in) and the computed reacted state (out)
[out]	sensitivity	The sensitivity derivatives of the reacted state with respect to given input conditions
	dt	The time step in the kinetics calculation (in s).
	conditions	The specified constraint conditions to be attained during chemical kinetics

solve() [8/8]

auto solve	(	ChemicalState &	state,
		KineticsSensitivity &	sensitivity,
		real const &	dt,
		EquilibriumConditions const &	conditions,
		EquilibriumRestrictions const &	restrictions
	)		-> SmartKineticsResult

React a chemical state for a given time interval 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 reacted state (out)
[out]	sensitivity	The sensitivity derivatives of the reacted state with respect to given input conditions
	dt	The time step in the kinetics calculation (in s).
	conditions	The specified constraint conditions to be attained during chemical kinetics
	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/Kinetics/SmartKineticsSolver.hpp