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 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 sensitivity () -> 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
beThe molar amounts of the elements in the equilibrium partition
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
beThe 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
TThe temperature (in units of K)
PThe pressure (in units of Pa)
beThe molar amounts of the elements in the equilibrium partition
auto Reaktoro::EquilibriumSolver::sensitivity ( ) -> 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: