Reaktoro  A unified framework for modeling chemically reactive systems
Reaktoro::EquilibriumSolver Class Reference

## Detailed Description

A solver class for solving chemical equilibrium calculations.

#include <EquilibriumSolver.hpp>

## Public Member Functions

EquilibriumSolver ()
Construct a default EquilibriumSolver instance.

EquilibriumSolver (const ChemicalSystem &system)
Construct an EquilibriumSolver instance.

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, const Vector &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, const Vector &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...

## Member Function Documentation

 auto Reaktoro::EquilibriumSolver::approximate ( ChemicalState & state, double T, double P, const Vector & 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
 auto Reaktoro::EquilibriumSolver::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.
 auto Reaktoro::EquilibriumSolver::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
 auto Reaktoro::EquilibriumSolver::solve ( ChemicalState & state, double T, double P, const Vector & 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
 auto Reaktoro::EquilibriumSolver::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
 auto Reaktoro::EquilibriumSolver::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.
 auto Reaktoro::EquilibriumSolver::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
 auto Reaktoro::EquilibriumSolver::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.

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