EquilibriumSolver Class Reference

A solver class for solving chemical equilibrium calculations. More...

#include <EquilibriumSolver.hpp>

Public Member Functions
	EquilibriumSolver ()
	Construct a default EquilibriumSolver instance.
	EquilibriumSolver (const ChemicalSystem &system)
	Construct an EquilibriumSolver instance.
	EquilibriumSolver (const Partition &partition)
	Construct an EquilibriumSolver instance with given partition.
	EquilibriumSolver (const EquilibriumSolver &other)
	Construct a copy of an EquilibriumSolver instance.
virtual	~EquilibriumSolver ()
	Destroy this EquilibriumSolver instance.
auto	operator= (EquilibriumSolver other) -> EquilibriumSolver &
	Assign a copy of an EquilibriumSolver instance.
auto	setOptions (const EquilibriumOptions &options) -> void
	Set the options of the equilibrium solver.
auto	setPartition (const Partition &partition) -> void
	Set the partition of the chemical system.
auto	approximate (ChemicalState &state, double T, double P, VectorConstRef be) -> EquilibriumResult
	Find an initial feasible guess for an equilibrium problem. More...
auto	approximate (ChemicalState &state, const EquilibriumProblem &problem) -> EquilibriumResult
	Find an initial feasible guess for an equilibrium problem. More...
auto	approximate (ChemicalState &state) -> EquilibriumResult
	Find an initial feasible guess for an equilibrium problem. More...
auto	solve (ChemicalState &state, double T, double P, VectorConstRef be) -> EquilibriumResult
	Solve an equilibrium problem with given molar amounts of the elements in the equilibrium partition. More...
auto	solve (ChemicalState &state, double T, double P, const double *be) -> EquilibriumResult
	Solve an equilibrium problem with given molar amounts of the elements in the equilibrium partition. More...
auto	solve (ChemicalState &state, const EquilibriumProblem &problem) -> EquilibriumResult
	Solve an equilibrium problem with given equilibrium problem. More...
auto	solve (ChemicalState &state) -> EquilibriumResult
	Solve an equilibrium problem with given chemical state in disequilibrium. More...
auto	properties () const -> const ChemicalProperties &
	Return the chemical properties of the calculated equilibrium state.
auto	sensitivity () -> const EquilibriumSensitivity &
	Return the sensitivity of the equilibrium state. More...
auto	dndT () -> VectorConstRef
	Compute the sensitivity of the species amounts with respect to temperature.
auto	dndP () -> VectorConstRef
	Compute the sensitivity of the species amounts with respect to pressure.
auto	dndb () -> VectorConstRef
	Compute the sensitivity of the species amounts with respect to element amounts.

Detailed Description

A solver class for solving chemical equilibrium calculations.

Member Function Documentation

approximate() [1/3]

auto approximate	(	ChemicalState &	state,
		double	T,
		double	P,
		VectorConstRef	be
	)		-> EquilibriumResult

Find an initial feasible guess for an equilibrium problem.

Parameters

state[in,out]	The initial guess and the final state of the equilibrium approximation
be	The molar amounts of the elements in the equilibrium partition

approximate() [2/3]

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

Find an initial feasible guess for an equilibrium problem.

Parameters

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

approximate() [3/3]

auto approximate

(

ChemicalState &

state

)

-> EquilibriumResult

Find an initial feasible guess for an equilibrium problem.

Parameters

state[in,out]

The initial guess and the final state of the equilibrium approximation

solve() [1/4]

auto solve	(	ChemicalState &	state,
		double	T,
		double	P,
		VectorConstRef	be
	)		-> EquilibriumResult

Solve an equilibrium problem with given molar amounts of the elements in the equilibrium partition.

Parameters

state[in,out]	The initial guess and the final state of the equilibrium calculation
be	The molar amounts of the elements in the equilibrium partition

solve() [2/4]

auto solve	(	ChemicalState &	state,
		double	T,
		double	P,
		const double *	be
	)		-> EquilibriumResult

Solve an equilibrium problem with given molar amounts of the elements in the equilibrium partition.

Parameters

state[in,out]	The initial guess and the final state of the equilibrium calculation
T	The temperature (in units of K)
P	The pressure (in units of Pa)
be	The molar amounts of the elements in the equilibrium partition

solve() [3/4]

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.

solve() [4/4]

auto solve

(

ChemicalState &

state

)

-> EquilibriumResult

Solve an equilibrium problem with given chemical state in disequilibrium.

Parameters

state[in,out]

The initial guess and the final state of the equilibrium calculation

sensitivity()

auto sensitivity

(

)

-> const EquilibriumSensitivity&

Return the sensitivity of the equilibrium state.

The sensitivity of the equilibrium state is defined as the rate of change of the molar amounts of the equilibrium species with respect to temperature T, pressure P, and molar amounts of equilibrium elements be.

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

• Reaktoro/Equilibrium/EquilibriumSolver.hpp
• Reaktoro/Equilibrium/EquilibriumSolver.cpp