Used for chemical kinetics calculations. More...
#include <KineticsSolver.hpp>
Public Member Functions  
KineticsSolver (ChemicalSystem const &system)  
Construct an KineticsSolver object with given chemical system.  
KineticsSolver (EquilibriumSpecs const &specs)  
Construct an KineticsSolver object with given chemical equilibrium specifications to be attained during chemical kinetics.  
KineticsSolver (KineticsSolver const &other)  
Construct a copy of an KineticsSolver object.  
~KineticsSolver ()  
Destroy this KineticsSolver object.  
auto  operator= (KineticsSolver other) > KineticsSolver & 
Assign a copy of an KineticsSolver object to this.  
auto  precondition (ChemicalState &state) > KineticsResult 
React a chemical state for zero seconds to precondition it. More...  
auto  precondition (ChemicalState &state, EquilibriumRestrictions const &restrictions) > KineticsResult 
React a chemical state for zero seconds to precondition it respecting given reactivity restrictions. More...  
auto  precondition (ChemicalState &state, EquilibriumConditions const &conditions) > KineticsResult 
React a chemical state for zero seconds to precondition it respecting given constraint conditions. More...  
auto  precondition (ChemicalState &state, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) > KineticsResult 
React a chemical state for zero seconds to precondition it respecting given constraint conditions and reactivity restrictions. More...  
auto  solve (ChemicalState &state, real const &dt) > KineticsResult 
React a chemical state for a given time interval. More...  
auto  solve (ChemicalState &state, real const &dt, EquilibriumRestrictions const &restrictions) > KineticsResult 
React a chemical state for a given time interval respecting given reactivity restrictions. More...  
auto  solve (ChemicalState &state, real const &dt, EquilibriumConditions const &conditions) > KineticsResult 
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) > KineticsResult 
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) > KineticsResult 
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) > KineticsResult 
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) > KineticsResult 
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) > KineticsResult 
React a chemical state for a given time interval respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives. More...  
auto  setOptions (KineticsOptions const &options) > void 
Set the options of the kinetics solver.  
Detailed Description
Used for chemical kinetics calculations.
Member Function Documentation
◆ precondition() [1/4]
auto precondition  (  ChemicalState &  state  )  > KineticsResult 
React a chemical state for zero seconds to precondition it.
Use this method when your chemical system has species that do not react kinetically and their chemical state is in complete disequilibrium. For example, right after you have set an initial chemical state with an aqueous solution phase in disequilibrium, even though all aqueous species react according to equilibrium, while the mineral phases do not. This method will apply a chemical kinetics step with zero seconds in the given chemical state. This operation will equilibrate only those species that react according to chemical equilibrium, leaving the kinetically controlled species unchanged.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed reacted state (out)
◆ precondition() [2/4]
auto precondition  (  ChemicalState &  state, 
EquilibriumRestrictions const &  restrictions  
)  > KineticsResult 
React a chemical state for zero seconds to precondition it respecting given reactivity restrictions.
Use this method when your chemical system has species that do not react kinetically and their chemical state is in complete disequilibrium. For example, right after you have set an initial chemical state with an aqueous solution phase in disequilibrium, even though all aqueous species react according to equilibrium, while the mineral phases do not. This method will apply a chemical kinetics step with zero seconds in the given chemical state. This operation will equilibrate only those species that react according to chemical equilibrium, leaving the kinetically controlled species unchanged.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed reacted state (out) restrictions The reactivity restrictions on the amounts of selected species
◆ precondition() [3/4]
auto precondition  (  ChemicalState &  state, 
EquilibriumConditions const &  conditions  
)  > KineticsResult 
React a chemical state for zero seconds to precondition it respecting given constraint conditions.
Use this method when your chemical system has species that do not react kinetically and their chemical state is in complete disequilibrium. For example, right after you have set an initial chemical state with an aqueous solution phase in disequilibrium, even though all aqueous species react according to equilibrium, while the mineral phases do not. This method will apply a chemical kinetics step with zero seconds in the given chemical state. This operation will equilibrate only those species that react according to chemical equilibrium, leaving the kinetically controlled species unchanged.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed reacted state (out) conditions The specified constraint conditions to be attained during chemical kinetics
◆ precondition() [4/4]
auto precondition  (  ChemicalState &  state, 
EquilibriumConditions const &  conditions,  
EquilibriumRestrictions const &  restrictions  
)  > KineticsResult 
React a chemical state for zero seconds to precondition it respecting given constraint conditions and reactivity restrictions.
Use this method when your chemical system has species that do not react kinetically and their chemical state is in complete disequilibrium. For example, right after you have set an initial chemical state with an aqueous solution phase in disequilibrium, even though all aqueous species react according to equilibrium, while the mineral phases do not. This method will apply a chemical kinetics step with zero seconds in the given chemical state. This operation will equilibrate only those species that react according to chemical equilibrium, leaving the kinetically controlled species unchanged.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed reacted state (out) conditions The specified constraint conditions to be attained during chemical kinetics restrictions The reactivity restrictions on the amounts of selected species
◆ solve() [1/8]
auto solve  (  ChemicalState &  state, 
real const &  dt  
)  > KineticsResult 
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  
)  > KineticsResult 
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  
)  > KineticsResult 
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  
)  > KineticsResult 
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  
)  > KineticsResult 
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  
)  > KineticsResult 
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  
)  > KineticsResult 
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  
)  > KineticsResult 
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/KineticsSolver.hpp