SmartEquilibriumSolver Class Reference

A class used to perform equilibrium calculations using machine learning scheme. More...

#include <SmartEquilibriumSolver.hpp>

Public Member Functions
	SmartEquilibriumSolver ()
	Construct a default SmartEquilibriumSolver instance.
	SmartEquilibriumSolver (const ChemicalSystem &system)
	Construct an SmartEquilibriumSolver instance.
	SmartEquilibriumSolver (const SmartEquilibriumSolver &other)
	Construct a copy of an SmartEquilibriumSolver instance.
auto	operator= (SmartEquilibriumSolver other) -> SmartEquilibriumSolver &
	Assign an SmartEquilibriumSolver instance to this.
virtual	~SmartEquilibriumSolver ()
	Destroy this SmartEquilibriumSolver instance.
auto	setOptions (const EquilibriumOptions &options) -> void
	Set the options for the equilibrium calculation.
auto	setPartition (const Partition &partition) -> void
	Set the partition of the chemical system.
auto	learn (ChemicalState &state, double T, double P, VectorConstRef be) -> EquilibriumResult
	Learn how to perform a full equilibrium calculation.
auto	learn (ChemicalState &state, const EquilibriumProblem &problem) -> EquilibriumResult
	Learn how to perform a full equilibrium calculation.
auto	estimate (ChemicalState &state, double T, double P, VectorConstRef be) -> EquilibriumResult
	Estimate the equilibrium state using sensitivity derivatives.
auto	estimate (ChemicalState &state, const EquilibriumProblem &problem) -> EquilibriumResult
	Estimate the equilibrium state using sensitivity derivatives.
auto	solve (ChemicalState &state, double T, double P, VectorConstRef be) -> EquilibriumResult
	Solve an equilibrium calculation either by.
auto	solve (ChemicalState &state, const EquilibriumProblem &problem) -> EquilibriumResult
	Solve an equilibrium problem with given equilibrium problem. More...
auto	properties () const -> const ChemicalProperties &
	Return the chemical properties of the calculated equilibrium state.

Detailed Description

A class used to perform equilibrium calculations using machine learning scheme.

Member Function Documentation

solve()

auto solve	(	ChemicalState &	state,
		const EquilibriumProblem &	problem
	)		-> EquilibriumResult

Solve an equilibrium problem with given equilibrium problem.

Parameters

state[in,out]	The initial guess and the final state of the equilibrium calculation
problem	The equilibrium problem with given temperature, pressure, and element amounts.

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

• Reaktoro/Equilibrium/SmartEquilibriumSolver.hpp
• Reaktoro/Equilibrium/SmartEquilibriumSolver.cpp