Reaktoro  v2.0.0
A unified framework for modeling chemically reactive systems
EquilibriumSensitivity Class Reference

The sensitivity derivatives of a chemical equilibrium state. More...

#include <EquilibriumSensitivity.hpp>

Public Member Functions

 EquilibriumSensitivity ()
 Construct a default EquilibriumSensitivity object.
 
 EquilibriumSensitivity (const EquilibriumSpecs &specs)
 Construct an EquilibriumSensitivity object with given equilibrium problem specifications.
 
 EquilibriumSensitivity (const EquilibriumSensitivity &other)
 Construct a copy of an EquilibriumSensitivity object.
 
 ~EquilibriumSensitivity ()
 Destroy this EquilibriumSensitivity object.
 
auto operator= (EquilibriumSensitivity other) -> EquilibriumSensitivity &
 Assign a copy of an EquilibriumSensitivity object to this.
 
auto initialize (const EquilibriumSpecs &specs) -> void
 Initialize this EquilibriumSensitivity object with given equilibrium problem specifications.
 
auto dndw (const String &wid) const -> VectorXdConstRef
 Return the derivatives of the species amounts n with respect to an input variable in w. More...
 
auto dndw (const Param &param) const -> VectorXdConstRef
 Return the derivatives of the species amounts n with respect to an input variable in w. More...
 
auto dndw () const -> MatrixXdConstRef
 Return the derivatives of the species amounts n with respect to the input variables w.
 
auto dndw (MatrixXdConstRef data) -> void
 Set the derivatives of the species amounts n with respect to the input variables w.
 
auto dpdw (const String &wid) const -> VectorXdConstRef
 Return the derivatives of the p control variables with respect to an input variable in w. More...
 
auto dpdw (const Param &param) const -> VectorXdConstRef
 Return the derivatives of the p control variables with respect to an input variable in w. More...
 
auto dpdw () const -> MatrixXdConstRef
 Return the derivatives of the p control variables with respect to the input variables w.
 
auto dpdw (MatrixXdConstRef data) -> void
 Set the derivatives of the p control variables with respect to the input variables w.
 
auto dqdw (const String &wid) const -> VectorXdConstRef
 Return the derivatives of the q control variables with respect to an input variable in w. More...
 
auto dqdw (const Param &param) const -> VectorXdConstRef
 Return the derivatives of the q control variables with respect to an input variable in w. More...
 
auto dqdw () const -> MatrixXdConstRef
 Return the derivatives of the q control variables with respect to the input variables w.
 
auto dqdw (MatrixXdConstRef data) -> void
 Set the derivatives of the q control variables with respect to the input variables w.
 
auto dndb () const -> MatrixXdConstRef
 Return the derivatives of the species amounts n with respect to component amounts b.
 
auto dndb (MatrixXdConstRef data) -> void
 Set the derivatives of the species amounts n with respect to component amounts b.
 
auto dpdb () const -> MatrixXdConstRef
 Return the derivatives of the control variables p with respect to component amounts b.
 
auto dpdb (MatrixXdConstRef data) -> void
 Set the derivatives of the control variables p with respect to component amounts b.
 
auto dqdb () const -> MatrixXdConstRef
 Return the derivatives of the control variables q with respect to component amounts b.
 
auto dqdb (MatrixXdConstRef data) -> void
 Set the derivatives of the control variables q with respect to component amounts b.
 
auto dudw () const -> MatrixXdConstRef
 Return the total derivatives of the chemical properties u with respect to input variables w.
 
auto dudb () const -> MatrixXdConstRef
 Return the total derivatives of the chemical properties u with respect to component amounts b.
 
auto dudw (MatrixXdConstRef data) -> void
 Set the total derivatives of the chemical properties u with respect to input variables w.
 
auto dudb (MatrixXdConstRef data) -> void
 Set the total derivatives of the chemical properties u with respect to component amounts b.
 

Detailed Description

The sensitivity derivatives of a chemical equilibrium state.

This class stores the sensitivity derivatives of a chemical equilibrium state. These are partial derivatives of the species amounts with respect to input variables, such as temperature, pressure, amounts of the elements. If the chemical equilibrium state is computed with other given conditions, for example, given volume and internal energy, derivatives with respect to these input conditions will be available. These sensitivity derivatives are important for implicit numerical methods, since they enable faster convergence rates.

Member Function Documentation

◆ dndw() [1/2]

auto dndw ( const String wid) const -> VectorXdConstRef

Return the derivatives of the species amounts n with respect to an input variable in w.

Parameters
widThe identifier of the input variable in w (e.g., "T", "P", "pH", it depends on what is input).

◆ dndw() [2/2]

auto dndw ( const Param param) const -> VectorXdConstRef

Return the derivatives of the species amounts n with respect to an input variable in w.

Parameters
paramThe input variable in w as a Param object.

◆ dpdw() [1/2]

auto dpdw ( const String wid) const -> VectorXdConstRef

Return the derivatives of the p control variables with respect to an input variable in w.

Parameters
widThe identifier of the input variable in w (e.g., "T", "P", "pH", it depends on what is input).

◆ dpdw() [2/2]

auto dpdw ( const Param param) const -> VectorXdConstRef

Return the derivatives of the p control variables with respect to an input variable in w.

Parameters
paramThe input variable in w as a Param object.

◆ dqdw() [1/2]

auto dqdw ( const String wid) const -> VectorXdConstRef

Return the derivatives of the q control variables with respect to an input variable in w.

Parameters
widThe identifier of the input variable in w (e.g., "T", "P", "pH", it depends on what is input).

◆ dqdw() [2/2]

auto dqdw ( const Param param) const -> VectorXdConstRef

Return the derivatives of the q control variables with respect to an input variable in w.

Parameters
paramThe input variable in w as a Param object.

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