Reaktoro  v2.1.1 A unified framework for modeling chemically reactive systems
SmartKineticsSolver Class Reference

Used for chemical kinetics calculations. More...

#include <SmartKineticsSolver.hpp>

## Public Member Functions

SmartKineticsSolver (ChemicalSystem const &system)
Construct an SmartKineticsSolver object with given chemical system.

SmartKineticsSolver (EquilibriumSpecs const &specs)
Construct an SmartKineticsSolver object with given chemical equilibrium specifications to be attained during chemical kinetics.

SmartKineticsSolver (SmartKineticsSolver const &other)
Construct a copy of an SmartKineticsSolver object.

~SmartKineticsSolver ()
Destroy this SmartKineticsSolver object.

auto operator= (SmartKineticsSolver other) -> SmartKineticsSolver &
Assign a copy of an SmartKineticsSolver object to this.

auto solve (ChemicalState &state, real const &dt) -> SmartKineticsResult
React a chemical state for a given time interval. More...

auto solve (ChemicalState &state, real const &dt, EquilibriumRestrictions const &restrictions) -> SmartKineticsResult
React a chemical state for a given time interval respecting given reactivity restrictions. More...

auto solve (ChemicalState &state, real const &dt, EquilibriumConditions const &conditions) -> SmartKineticsResult
React a chemical state for a given time interval respecting given constraint conditions. More...

auto solve (ChemicalState &state, real const &dt, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) -> SmartKineticsResult
React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions. More...

auto solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt) -> SmartKineticsResult
React a chemical state for a given time interval and compute sensitivity derivatives. More...

auto solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt, EquilibriumRestrictions const &restrictions) -> SmartKineticsResult
React a chemical state for a given time interval respecting given reactivity restrictions and compute sensitivity derivatives. More...

auto solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt, EquilibriumConditions const &conditions) -> SmartKineticsResult
React a chemical state for a given time interval respecting given constraint conditions and compute sensitivity derivatives. More...

auto solve (ChemicalState &state, KineticsSensitivity &sensitivity, real const &dt, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) -> SmartKineticsResult
React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives. More...

auto setOptions (SmartKineticsOptions const &options) -> void
Set the options of the kinetics solver.

## Detailed Description

Used for chemical kinetics calculations.

## ◆ solve() [1/8]

 auto solve ( ChemicalState & state, real const & dt ) -> SmartKineticsResult

React a chemical state for a given time interval.

Parameters
 [in,out] state The initial guess for the calculation (in) and the computed reacted state (out) dt The time step in the kinetics calculation (in s).

## ◆ solve() [2/8]

 auto solve ( ChemicalState & state, real const & dt, EquilibriumRestrictions const & restrictions ) -> SmartKineticsResult

React a chemical state for a given time interval respecting given reactivity restrictions.

Parameters
 [in,out] state The initial guess for the calculation (in) and the computed reacted state (out) dt The time step in the kinetics calculation (in s). restrictions The reactivity restrictions on the amounts of selected species

## ◆ solve() [3/8]

 auto solve ( ChemicalState & state, real const & dt, EquilibriumConditions const & conditions ) -> SmartKineticsResult

React a chemical state for a given time interval respecting given constraint conditions.

Parameters
 [in,out] state The initial guess for the calculation (in) and the computed reacted state (out) dt The time step in the kinetics calculation (in s). conditions The specified constraint conditions to be attained during chemical kinetics

## ◆ solve() [4/8]

 auto solve ( ChemicalState & state, real const & dt, EquilibriumConditions const & conditions, EquilibriumRestrictions const & restrictions ) -> SmartKineticsResult

React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions.

Parameters
 [in,out] state The initial guess for the calculation (in) and the computed reacted state (out) dt The time step in the kinetics calculation (in s). conditions The specified constraint conditions to be attained during chemical kinetics restrictions The reactivity restrictions on the amounts of selected species

## ◆ solve() [5/8]

 auto solve ( ChemicalState & state, KineticsSensitivity & sensitivity, real const & dt ) -> SmartKineticsResult

React a chemical state for a given time interval and compute sensitivity derivatives.

Parameters
 [in,out] state The initial guess for the calculation (in) and the computed reacted state (out) [out] sensitivity The sensitivity derivatives of the reacted state with respect to given input conditions dt The time step in the kinetics calculation (in s).

## ◆ solve() [6/8]

 auto solve ( ChemicalState & state, KineticsSensitivity & sensitivity, real const & dt, EquilibriumRestrictions const & restrictions ) -> SmartKineticsResult

React a chemical state for a given time interval respecting given reactivity restrictions and compute sensitivity derivatives.

Parameters
 [in,out] state The initial guess for the calculation (in) and the computed reacted state (out) [out] sensitivity The sensitivity derivatives of the reacted state with respect to given input conditions dt The time step in the kinetics calculation (in s). restrictions The reactivity restrictions on the amounts of selected species

## ◆ solve() [7/8]

 auto solve ( ChemicalState & state, KineticsSensitivity & sensitivity, real const & dt, EquilibriumConditions const & conditions ) -> SmartKineticsResult

React a chemical state for a given time interval respecting given constraint conditions and compute sensitivity derivatives.

Parameters
 [in,out] state The initial guess for the calculation (in) and the computed reacted state (out) [out] sensitivity The sensitivity derivatives of the reacted state with respect to given input conditions dt The time step in the kinetics calculation (in s). conditions The specified constraint conditions to be attained during chemical kinetics

## ◆ solve() [8/8]

 auto solve ( ChemicalState & state, KineticsSensitivity & sensitivity, real const & dt, EquilibriumConditions const & conditions, EquilibriumRestrictions const & restrictions ) -> SmartKineticsResult

React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives.

Parameters
 [in,out] state The initial guess for the calculation (in) and the computed reacted state (out) [out] sensitivity The sensitivity derivatives of the reacted state with respect to given input conditions dt The time step in the kinetics calculation (in s). conditions The specified constraint conditions to be attained during chemical kinetics restrictions The reactivity restrictions on the amounts of selected species

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