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.

Member Function Documentation

◆ solve() [1/8]

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

React a chemical state for a given time interval.

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

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