Reaktoro  v2.1.1
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 (EquilibriumSpecs const &specs)
 Construct an EquilibriumSensitivity object with given equilibrium problem specifications.
 
auto initialize (EquilibriumSpecs const &specs) -> void
 Initialize this EquilibriumSensitivity object with given equilibrium problem specifications.
 
auto dndw (String const &wid) const -> VectorXdConstRef
 Return the derivatives of the species amounts n with respect to an input variable in w. More...
 
auto dndw (Param const &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 (String const &wid) const -> VectorXdConstRef
 Return the derivatives of the p control variables with respect to an input variable in w. More...
 
auto dpdw (Param const &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 (String const &wid) const -> VectorXdConstRef
 Return the derivatives of the q control variables with respect to an input variable in w. More...
 
auto dqdw (Param const &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 dndc () const -> MatrixXdConstRef
 Return the derivatives of the species amounts n with respect to component amounts c.
 
auto dndc (MatrixXdConstRef data) -> void
 Set the derivatives of the species amounts n with respect to component amounts c.
 
auto dpdc () const -> MatrixXdConstRef
 Return the derivatives of the control variables p with respect to component amounts c.
 
auto dpdc (MatrixXdConstRef data) -> void
 Set the derivatives of the control variables p with respect to component amounts c.
 
auto dqdc () const -> MatrixXdConstRef
 Return the derivatives of the control variables q with respect to component amounts c.
 
auto dqdc (MatrixXdConstRef data) -> void
 Set the derivatives of the control variables q with respect to component amounts c.
 
auto dudw () const -> MatrixXdConstRef
 Return the total derivatives of the chemical properties u with respect to input variables w.
 
auto dudc () const -> MatrixXdConstRef
 Return the total derivatives of the chemical properties u with respect to component amounts c.
 
auto dudw (MatrixXdConstRef data) -> void
 Set the total derivatives of the chemical properties u with respect to input variables w.
 
auto dudc (MatrixXdConstRef data) -> void
 Set the total derivatives of the chemical properties u with respect to component amounts c.
 

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 ( String const &  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 ( Param const &  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 ( String const &  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 ( Param const &  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 ( String const &  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 ( Param const &  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: