ChemicalState::Equilibrium Class Reference

The access to the properties related to an equilibrium state in a ChemicalState object. More...

#include <ChemicalState.hpp>

Public Member Functions
	Equilibrium (ChemicalSystem const &system)
	Construct a ChemicalState::Equilibrium instance.
	Equilibrium (Equilibrium const &other)
	Construct a copy of a ChemicalState::Equilibrium instance.
virtual	~Equilibrium ()
	Destroy this ChemicalState::Equilibrium instance.
auto	operator= (Equilibrium other) -> Equilibrium &
	Assign a ChemicalState::Equilibrium instance to this instance.
auto	reset () -> void
	Reset this object by clearing all information related to a previous computed equilibrium state. More...
auto	setNamesInputVariables (Strings const &wnames) -> void
	Set the names of the input variables w used in the equilibrium calculation.
auto	setNamesControlVariablesP (Strings const &pnames) -> void
	Set the names of the computed control variables p in the equilibrium calculation.
auto	setNamesControlVariablesQ (Strings const &qnames) -> void
	Set the names of the computed control variables q in the equilibrium calculation.
auto	setInputVariables (ArrayXdConstRef const &w) -> void
	Set the values of the input variables w used in the equilibrium calculation.
auto	setControlVariablesP (ArrayXdConstRef const &p) -> void
	Set the values of the computed control variables p in the equilibrium calculation.
auto	setControlVariablesQ (ArrayXdConstRef const &q) -> void
	Set the values of the computed control variables q in the equilibrium calculation.
auto	setInitialComponentAmounts (ArrayXdConstRef const &c0) -> void
	Set initial component amounts used in the equilibrium calculation.
auto	setOptimaState (Optima::State const &state) -> void
	Set the Optima::State object computed as part of the equilibrium calculation.
auto	empty () const -> bool
	Return true if no equilibrium information available.
auto	numPrimarySpecies () const -> Index
	Return the number of primary species.
auto	numSecondarySpecies () const -> Index
	Return the number of secondary species.
auto	indicesPrimarySpecies () const -> ArrayXlConstRef
	Return the indices of the primary species.
auto	indicesSecondarySpecies () const -> ArrayXlConstRef
	Return the indices of the secondary species.
auto	elementChemicalPotentials () const -> ArrayXdConstRef
	Return the chemical potentials of the elements in the equilibrium state (in J/mol).
auto	speciesStabilities () const -> ArrayXdConstRef
	Return the stabilities of the chemical species in the equilibrium state (normalized by RT). More...
auto	explicitTitrantAmount (String const &name) const -> real
	Return the amount of an explicit titrant in the equilibrium state (in mol). More...
auto	implicitTitrantAmount (String const &name) const -> real
	Return the amount of an implicit titrant in the equilibrium state (in mol). More...
auto	titrantAmount (String const &name) const -> real
	Return the amount of either an explicit or implicit titrant in the equilibrium state (in mol). More...
auto	namesInputVariables () const -> Strings const &
	Return the names of the input variables w used in the equilibrium calculation.
auto	namesControlVariablesP () const -> Strings const &
	Return the names of the computed control variables p in the equilibrium calculation.
auto	namesControlVariablesQ () const -> Strings const &
	Return the names of the computed control variables q in the equilibrium calculation.
auto	inputVariables () const -> ArrayXdConstRef
	Return the values of the input variables w used in the equilibrium calculation.
auto	controlVariablesP () const -> ArrayXdConstRef
	Return the computed control variables p in the equilibrium calculation.
auto	controlVariablesQ () const -> ArrayXdConstRef
	Return the computed control variables q in the equilibrium calculation.
auto	initialComponentAmounts () const -> ArrayXdConstRef
	Return the initial component amounts used in the equilibrium calculation.
auto	w () const -> ArrayXdConstRef
	Return the values of the input variables used in the equilibrium calculation.
auto	p () const -> ArrayXdConstRef
	Return the control variables p computed in the equilibrium calculation.
auto	q () const -> ArrayXdConstRef
	Return the control variables q computed in the equilibrium calculation.
auto	c () const -> ArrayXdConstRef
	Return the initial component amounts used in the equilibrium calculation.
auto	optimaState () const -> Optima::State const &
	Return the Optima::State object computed as part of the equilibrium calculation.

Detailed Description

The access to the properties related to an equilibrium state in a ChemicalState object.

Member Function Documentation

reset()

auto reset

(

)

-> void

Reset this object by clearing all information related to a previous computed equilibrium state.

This method can be used right after a failed calculation, so that the next tentative, with possibly a different initial guess, does not use Lagrange multipliers from the failed computation.

speciesStabilities()

auto speciesStabilities

(

)

const -> ArrayXdConstRef

Return the stabilities of the chemical species in the equilibrium state (normalized by RT).

These are the slack variables with respect to bound constraints on the amounts of the species in a chemical equilibrium calculation. They can be interpreted as measures of stability of a species at equilibrium, with values closer to zero meaning more stable and away from the bounds.

explicitTitrantAmount()

auto explicitTitrantAmount

(

String const &

name

)

const -> real

Return the amount of an explicit titrant in the equilibrium state (in mol).

Parameters

name	The name of the explicit titrant.

implicitTitrantAmount()

auto implicitTitrantAmount

(

String const &

name

)

const -> real

Return the amount of an implicit titrant in the equilibrium state (in mol).

Parameters

name	The name of the implicit titrant.

titrantAmount()

auto titrantAmount

(

String const &

name

)

const -> real

Return the amount of either an explicit or implicit titrant in the equilibrium state (in mol).

Parameters

name	The name of the explicit or implicit titrant.

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

• Reaktoro/Core/ChemicalState.hpp