Reaktoro
A unified framework for modeling chemically reactive systems
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

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
problemThe equilibrium problem with given temperature, pressure, and element amounts.

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