Used for calculating chemical equilibrium states using an ondemand machine learning (ODML) strategy. More...
#include <SmartEquilibriumSolver.hpp>
Classes  
struct  Cell 
The collection of clusters containing learned inputoutput data associated to a temperaturepressure grid cell. More...  
struct  Cluster 
The cluster storing learned inputoutput data with same classification. More...  
struct  Grid 
The temperaturepressure grid cells containing learned inputoutput data. More...  
struct  Record 
The record of the knowledge database containing input, output, and derivatives data. More...  
Public Member Functions  
SmartEquilibriumSolver (ChemicalSystem const &system)  
Construct an SmartEquilibriumSolver object with given chemical system.  
SmartEquilibriumSolver (EquilibriumSpecs const &specs)  
Construct an SmartEquilibriumSolver object with given chemical equilibrium specifications.  
SmartEquilibriumSolver (SmartEquilibriumSolver const &other)  
Construct a copy of an SmartEquilibriumSolver object.  
~SmartEquilibriumSolver ()  
Destroy this SmartEquilibriumSolver object.  
auto  operator= (SmartEquilibriumSolver other) > SmartEquilibriumSolver & 
Assign a copy of an SmartEquilibriumSolver object to this.  
auto  solve (ChemicalState &state) > SmartEquilibriumResult 
Equilibrate a chemical state. More...  
auto  solve (ChemicalState &state, EquilibriumRestrictions const &restrictions) > SmartEquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions. More...  
auto  solve (ChemicalState &state, EquilibriumConditions const &conditions) > SmartEquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions. More...  
auto  solve (ChemicalState &state, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) > SmartEquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity) > SmartEquilibriumResult 
Equilibrate a chemical state and compute sensitivity derivatives. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, EquilibriumRestrictions const &restrictions) > SmartEquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, EquilibriumConditions const &conditions) > SmartEquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, EquilibriumConditions const &conditions, EquilibriumRestrictions const &restrictions) > SmartEquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives. More...  
auto  setOptions (SmartEquilibriumOptions const &options) > void 
Set the options of the equilibrium solver.  
Detailed Description
Used for calculating chemical equilibrium states using an ondemand machine learning (ODML) strategy.
Member Function Documentation
◆ solve() [1/8]
auto solve  (  ChemicalState &  state  )  > SmartEquilibriumResult 
Equilibrate a chemical state.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out)
◆ solve() [2/8]
auto solve  (  ChemicalState &  state, 
EquilibriumRestrictions const &  restrictions  
)  > SmartEquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) restrictions The reactivity restrictions on the amounts of selected species
◆ solve() [3/8]
auto solve  (  ChemicalState &  state, 
EquilibriumConditions const &  conditions  
)  > SmartEquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) conditions The specified constraint conditions to be attained at chemical equilibrium
◆ solve() [4/8]
auto solve  (  ChemicalState &  state, 
EquilibriumConditions const &  conditions,  
EquilibriumRestrictions const &  restrictions  
)  > SmartEquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) conditions The specified constraint conditions to be attained at chemical equilibrium restrictions The reactivity restrictions on the amounts of selected species
◆ solve() [5/8]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity  
)  > SmartEquilibriumResult 
Equilibrate a chemical state and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions
◆ solve() [6/8]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity,  
EquilibriumRestrictions const &  restrictions  
)  > SmartEquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions restrictions The reactivity restrictions on the amounts of selected species
◆ solve() [7/8]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity,  
EquilibriumConditions const &  conditions  
)  > SmartEquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions conditions The specified constraint conditions to be attained at chemical equilibrium
◆ solve() [8/8]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity,  
EquilibriumConditions const &  conditions,  
EquilibriumRestrictions const &  restrictions  
)  > SmartEquilibriumResult 
Equilibrate a chemical state 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 equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions conditions The specified constraint conditions to be attained at chemical equilibrium restrictions The reactivity restrictions on the amounts of selected species
The documentation for this class was generated from the following file:
 Reaktoro/Equilibrium/SmartEquilibriumSolver.hpp