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

Used to predict a chemical equilibrium state at given conditions using first-order Taylor approximation. More...

#include <EquilibriumPredictor.hpp>

Public Member Functions

 EquilibriumPredictor (ChemicalState const &state0, EquilibriumSensitivity const &sensitivity0)
 Construct a EquilibriumPredictor object. More...
 
 EquilibriumPredictor (EquilibriumPredictor const &other)
 Construct a copy of a EquilibriumPredictor object.
 
 ~EquilibriumPredictor ()
 Destroy this EquilibriumPredictor object.
 
auto operator= (EquilibriumPredictor other) -> EquilibriumPredictor &
 Assign a copy of a EquilibriumPredictor object to this.
 
auto predict (ChemicalState &state, EquilibriumConditions const &conditions) const -> void
 Perform a first-order Taylor prediction of the chemical state at given conditions. More...
 
auto predict (ChemicalState &state, VectorXdConstRef const &dw, VectorXdConstRef const &dc) const -> void
 Perform a first-order Taylor prediction of the chemical state at given conditions. More...
 
auto speciesChemicalPotentialPredicted (Index ispecies, VectorXdConstRef const &dw, VectorXdConstRef const &dc) const -> double
 Perform a first-order Taylor prediction of the chemical potential of a species at given conditions.
 
auto speciesChemicalPotentialReference (Index ispecies) const -> double
 Return the chemical potential of a species at given reference conditions.
 

Detailed Description

Used to predict a chemical equilibrium state at given conditions using first-order Taylor approximation.

Constructor & Destructor Documentation

◆ EquilibriumPredictor()

EquilibriumPredictor ( ChemicalState const &  state0,
EquilibriumSensitivity const &  sensitivity0 
)

Construct a EquilibriumPredictor object.

Parameters
state0The reference chemical equilibrium state from which first-order Taylor predictions are made.
sensitivity0The sensitivity derivatives of the chemical equilibrium state at the reference point.

Member Function Documentation

◆ predict() [1/2]

auto predict ( ChemicalState state,
EquilibriumConditions const &  conditions 
) const -> void

Perform a first-order Taylor prediction of the chemical state at given conditions.

Parameters
[out]stateThe predicted chemical equilibrium state
conditionsThe conditons at which the chemical equilibrium state must be satisfied

◆ predict() [2/2]

auto predict ( ChemicalState state,
VectorXdConstRef const &  dw,
VectorXdConstRef const &  dc 
) const -> void

Perform a first-order Taylor prediction of the chemical state at given conditions.

Parameters
[out]stateThe predicted chemical equilibrium state
dwThe change in the values of the input variables w.
dcThe change in the values of the initial amounts of conservative components c.

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