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

Used for calculating chemical equilibrium states using an on-demand machine learning (ODML) strategy. More...

#include <SmartEquilibriumSolver.hpp>

Classes

struct  Cell
 The collection of clusters containing learned input-output data associated to a temperature-pressure grid cell. More...
 
struct  Cluster
 The cluster storing learned input-output data with same classification. More...
 
struct  Grid
 The temperature-pressure grid cells containing learned input-output 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 on-demand machine learning (ODML) strategy.

Member Function Documentation

◆ solve() [1/8]

auto solve ( ChemicalState state) -> SmartEquilibriumResult

Equilibrate a chemical state.

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

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