ChemicalSystem Class Reference

The class used to represent a chemical system and its attributes and properties. More...

#include <ChemicalSystem.hpp>

Public Member Functions
	ChemicalSystem ()
	Construct a default uninitialized ChemicalSystem object.
	ChemicalSystem (Database const &database, PhaseList const &phases)
	Construct a ChemicalSystem object with given database and phases.
	ChemicalSystem (Database const &database, PhaseList const &phases, SurfaceList const &surfaces)
	Construct a ChemicalSystem object with given database, phases, and surfaces.
	ChemicalSystem (Database const &database, PhaseList const &phases, ReactionList const &reactions)
	Construct a ChemicalSystem object with given database, phases, and reactions.
	ChemicalSystem (Database const &database, PhaseList const &phases, ReactionList const &reactions, SurfaceList const &surfaces)
	Construct a ChemicalSystem object with given database, phases, reactions, and surfaces.
	ChemicalSystem (Phases const &phases)
	Construct a ChemicalSystem object with given phases.
	ChemicalSystem (Phases const &phases, Surfaces const &surfaces)
	Construct a ChemicalSystem object with given phases and surfaces.
	ChemicalSystem (Phases const &phases, Reactions const &reactions)
	Construct a ChemicalSystem object with given phases and reactions.
	ChemicalSystem (Phases const &phases, Reactions const &reactions, Surfaces const &surfaces)
	Construct a ChemicalSystem object with given phases, reactions, and surfaces.
template<typename... Args, Requires< arePhaseReactionOrSurfaceConvertible< Args... >> = true>
	ChemicalSystem (Database const &db, Args const &... args)
	Construct a ChemicalSystem object with given database and a list of phase and reaction convertible objects.
auto	id () const -> Index
	Return the unique identification number of this ChemicalSystem object. More...
auto	database () const -> Database const &
	Return the database used to construct the chemical system.
auto	element (Index index) const -> Element const &
	Return the element in the system with given index.
auto	elements () const -> ElementList const &
	Return the list of elements in the system.
auto	species (Index index) const -> Species const &
	Return the species in the system with given index.
auto	species () const -> SpeciesList const &
	Return the list of species in the system.
auto	phase (Index index) const -> Phase const &
	Return the phase in the system with given index.
auto	phases () const -> PhaseList const &
	Return the list of phases in the system.
auto	reaction (Index index) const -> Reaction const &
	Return the reaction in the system with given index.
auto	reactions () const -> ReactionList const &
	Return the list of reactions in the system.
auto	surface (Index index) const -> Surface const &
	Return the surface in the system with given index.
auto	surfaces () const -> SurfaceList const &
	Return the list of surfaces in the system.
auto	formulaMatrix () const -> MatrixXdConstRef
	Return the formula matrix of the system. More...
auto	formulaMatrixElements () const -> MatrixXdConstRef
	Return the top rows of the formula matrix corresponding to elements.
auto	formulaMatrixCharge () const -> MatrixXdConstRef
	Return the bottom row of the formula matrix corresponding to electric charge.
auto	stoichiometricMatrix () const -> MatrixXdConstRef
	Return the stoichiometric matrix of the reactions corresponding to the species in the system. More...

Detailed Description

The class used to represent a chemical system and its attributes and properties.

See also

Species, Phase

Member Function Documentation

id()

auto id

(

)

const -> Index

Return the unique identification number of this ChemicalSystem object.

ChemicalSystem objects are guaranteed to be the same if they have the same id.

formulaMatrix()

auto formulaMatrix

(

)

const -> MatrixXdConstRef

Return the formula matrix of the system.

The formula matrix is defined as the matrix whose entry *(j, i)* is given by the coefficient of the *j*th element in the *i*th species. The last row of this matrix contains the electric charge of each species.

stoichiometricMatrix()

auto stoichiometricMatrix

(

)

const -> MatrixXdConstRef

Return the stoichiometric matrix of the reactions corresponding to the species in the system.

The stoichiometric matrix is defined as the matrix whose entry *(i, j)* is given by the coefficient of the *i*th species in the *j*th reaction.

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

• Reaktoro/Core/ChemicalSystem.hpp