Reaktoro  v2.0.0
A unified framework for modeling chemically reactive systems
EquilibriumSolver Class Reference

Used for calculating chemical equilibrium states. More...

#include <EquilibriumSolver.hpp>

Public Member Functions

 EquilibriumSolver (const ChemicalSystem &system)
 Construct an EquilibriumSolver object with given chemical system.
 
 EquilibriumSolver (const EquilibriumSpecs &specs)
 Construct an EquilibriumSolver object with given chemical equilibrium specifications.
 
 EquilibriumSolver (const EquilibriumSolver &other)
 Construct a copy of an EquilibriumSolver object.
 
 ~EquilibriumSolver ()
 Destroy this EquilibriumSolver object.
 
auto operator= (EquilibriumSolver other) -> EquilibriumSolver &
 Assign a copy of an EquilibriumSolver object to this.
 
auto setOptions (const EquilibriumOptions &options) -> void
 Set the options of the equilibrium solver.
 
auto solve (ChemicalState &state) -> EquilibriumResult
 Equilibrate a chemical state. More...
 
auto solve (ChemicalState &state, const EquilibriumRestrictions &restrictions) -> EquilibriumResult
 Equilibrate a chemical state respecting given reactivity restrictions. More...
 
auto solve (ChemicalState &state, const EquilibriumConditions &conditions) -> EquilibriumResult
 Equilibrate a chemical state respecting given constraint conditions. More...
 
auto solve (ChemicalState &state, const EquilibriumConditions &conditions, const EquilibriumRestrictions &restrictions) -> EquilibriumResult
 Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions. More...
 
auto solve (ChemicalState &state, EquilibriumSensitivity &sensitivity) -> EquilibriumResult
 Equilibrate a chemical state and compute sensitivity derivatives. More...
 
auto solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumRestrictions &restrictions) -> EquilibriumResult
 Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives. More...
 
auto solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumConditions &conditions) -> EquilibriumResult
 Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives. More...
 
auto solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumConditions &conditions, const EquilibriumRestrictions &restrictions) -> EquilibriumResult
 Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives. More...
 
auto solve (ChemicalState &state, ArrayXdConstRef b0) -> EquilibriumResult
 Equilibrate a chemical state. More...
 
auto solve (ChemicalState &state, const EquilibriumRestrictions &restrictions, ArrayXdConstRef b0) -> EquilibriumResult
 Equilibrate a chemical state respecting given reactivity restrictions. More...
 
auto solve (ChemicalState &state, const EquilibriumConditions &conditions, ArrayXdConstRef b0) -> EquilibriumResult
 Equilibrate a chemical state respecting given constraint conditions. More...
 
auto solve (ChemicalState &state, const EquilibriumConditions &conditions, const EquilibriumRestrictions &restrictions, ArrayXdConstRef b0) -> EquilibriumResult
 Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions. More...
 
auto solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, ArrayXdConstRef b0) -> EquilibriumResult
 Equilibrate a chemical state and compute sensitivity derivatives. More...
 
auto solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumRestrictions &restrictions, ArrayXdConstRef b0) -> EquilibriumResult
 Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives. More...
 
auto solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumConditions &conditions, ArrayXdConstRef b0) -> EquilibriumResult
 Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives. More...
 
auto solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumConditions &conditions, const EquilibriumRestrictions &restrictions, ArrayXdConstRef b0) -> EquilibriumResult
 Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives. More...
 

Detailed Description

Used for calculating chemical equilibrium states.

Member Function Documentation

◆ solve() [1/16]

auto solve ( ChemicalState state) -> EquilibriumResult

Equilibrate a chemical state.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)

◆ solve() [2/16]

auto solve ( ChemicalState state,
const EquilibriumRestrictions restrictions 
) -> EquilibriumResult

Equilibrate a chemical state respecting given reactivity restrictions.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
restrictionsThe reactivity restrictions on the amounts of selected species

◆ solve() [3/16]

auto solve ( ChemicalState state,
const EquilibriumConditions conditions 
) -> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions.

Solve an equilibrium problem with given chemical state and equilibrium conditions.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
conditionsThe specified constraint conditions to be attained at chemical equilibrium

◆ solve() [4/16]

auto solve ( ChemicalState state,
const EquilibriumConditions conditions,
const EquilibriumRestrictions restrictions 
) -> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
conditionsThe specified constraint conditions to be attained at chemical equilibrium
restrictionsThe reactivity restrictions on the amounts of selected species

◆ solve() [5/16]

auto solve ( ChemicalState state,
EquilibriumSensitivity sensitivity 
) -> EquilibriumResult

Equilibrate a chemical state and compute sensitivity derivatives.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
[out]sensitivityThe sensitivity derivatives of the equilibrium state with respect to given input conditions

◆ solve() [6/16]

auto solve ( ChemicalState state,
EquilibriumSensitivity sensitivity,
const EquilibriumRestrictions restrictions 
) -> EquilibriumResult

Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
[out]sensitivityThe sensitivity derivatives of the equilibrium state with respect to given input conditions
restrictionsThe reactivity restrictions on the amounts of selected species

◆ solve() [7/16]

auto solve ( ChemicalState state,
EquilibriumSensitivity sensitivity,
const EquilibriumConditions conditions 
) -> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
[out]sensitivityThe sensitivity derivatives of the equilibrium state with respect to given input conditions
conditionsThe specified constraint conditions to be attained at chemical equilibrium

◆ solve() [8/16]

auto solve ( ChemicalState state,
EquilibriumSensitivity sensitivity,
const EquilibriumConditions conditions,
const EquilibriumRestrictions restrictions 
) -> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
[out]sensitivityThe sensitivity derivatives of the equilibrium state with respect to given input conditions
conditionsThe specified constraint conditions to be attained at chemical equilibrium
restrictionsThe reactivity restrictions on the amounts of selected species

◆ solve() [9/16]

auto solve ( ChemicalState state,
ArrayXdConstRef  b0 
) -> EquilibriumResult

Equilibrate a chemical state.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
b0The amounts of the conservative components in the chemical equilibrium problem

◆ solve() [10/16]

auto solve ( ChemicalState state,
const EquilibriumRestrictions restrictions,
ArrayXdConstRef  b0 
) -> EquilibriumResult

Equilibrate a chemical state respecting given reactivity restrictions.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
restrictionsThe reactivity restrictions on the amounts of selected species
b0The amounts of the conservative components in the chemical equilibrium problem

◆ solve() [11/16]

auto solve ( ChemicalState state,
const EquilibriumConditions conditions,
ArrayXdConstRef  b0 
) -> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions.

Solve an equilibrium problem with given chemical state and equilibrium conditions.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
conditionsThe specified constraint conditions to be attained at chemical equilibrium
b0The amounts of the conservative components in the chemical equilibrium problem

◆ solve() [12/16]

auto solve ( ChemicalState state,
const EquilibriumConditions conditions,
const EquilibriumRestrictions restrictions,
ArrayXdConstRef  b0 
) -> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
conditionsThe specified constraint conditions to be attained at chemical equilibrium
restrictionsThe reactivity restrictions on the amounts of selected species
b0The amounts of the conservative components in the chemical equilibrium problem

◆ solve() [13/16]

auto solve ( ChemicalState state,
EquilibriumSensitivity sensitivity,
ArrayXdConstRef  b0 
) -> EquilibriumResult

Equilibrate a chemical state and compute sensitivity derivatives.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
[out]sensitivityThe sensitivity derivatives of the equilibrium state with respect to given input conditions
b0The amounts of the conservative components in the chemical equilibrium problem

◆ solve() [14/16]

auto solve ( ChemicalState state,
EquilibriumSensitivity sensitivity,
const EquilibriumRestrictions restrictions,
ArrayXdConstRef  b0 
) -> EquilibriumResult

Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
[out]sensitivityThe sensitivity derivatives of the equilibrium state with respect to given input conditions
restrictionsThe reactivity restrictions on the amounts of selected species
b0The amounts of the conservative components in the chemical equilibrium problem

◆ solve() [15/16]

auto solve ( ChemicalState state,
EquilibriumSensitivity sensitivity,
const EquilibriumConditions conditions,
ArrayXdConstRef  b0 
) -> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
[out]sensitivityThe sensitivity derivatives of the equilibrium state with respect to given input conditions
conditionsThe specified constraint conditions to be attained at chemical equilibrium
b0The amounts of the conservative components in the chemical equilibrium problem

◆ solve() [16/16]

auto solve ( ChemicalState state,
EquilibriumSensitivity sensitivity,
const EquilibriumConditions conditions,
const EquilibriumRestrictions restrictions,
ArrayXdConstRef  b0 
) -> EquilibriumResult

Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives.

Parameters
[in,out]stateThe initial guess for the calculation (in) and the computed equilibrium state (out)
[out]sensitivityThe sensitivity derivatives of the equilibrium state with respect to given input conditions
conditionsThe specified constraint conditions to be attained at chemical equilibrium
restrictionsThe reactivity restrictions on the amounts of selected species
b0The amounts of the conservative components in the chemical equilibrium problem

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