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 () 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 () 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 () 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()

auto dndw

(

String const &

wid

)

const -> VectorXdConstRef

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

Parameters

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

dpdw()

auto dpdw

(

String const &

wid

)

const -> VectorXdConstRef

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

Parameters

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

dqdw()

auto dqdw

(

String const &

wid

)

const -> VectorXdConstRef

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

Parameters

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

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

• Reaktoro/Equilibrium/EquilibriumSensitivity.hpp