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] 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:
 Reaktoro/Kinetics/SmartKineticsSolver.hpp