SmartEquilibriumSolver Class Reference

Used for calculating chemical equilibrium states using an on-demand machine learning (ODML) strategy. More...

#include <SmartEquilibriumSolver.hpp>

Classes
struct	Cell
	The collection of clusters containing learned input-output data associated to a temperature-pressure grid cell. More...
struct	Cluster
	The cluster storing learned input-output data with same classification. More...
struct	Grid
	The temperature-pressure grid cells containing learned input-output data. More...
struct	Record
	The record of the knowledge database containing input, output, and derivatives data. More...

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

Detailed Description

Used for calculating chemical equilibrium states using an on-demand machine learning (ODML) strategy.

Member Function Documentation

solve() [1/8]

auto solve

(

ChemicalState &

state

)

-> SmartEquilibriumResult

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
	)		-> SmartEquilibriumResult

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
	)		-> SmartEquilibriumResult

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
	)		-> SmartEquilibriumResult

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
	)		-> SmartEquilibriumResult

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
	)		-> SmartEquilibriumResult

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
	)		-> SmartEquilibriumResult

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
	)		-> SmartEquilibriumResult

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/SmartEquilibriumSolver.hpp