ChemicalSystem Class Reference

A class to represent a system and its attributes and properties. More...

#include <ChemicalSystem.hpp>

Public Member Functions
	ChemicalSystem ()
	Construct a default ChemicalSystem instance.
	ChemicalSystem (const std::vector< Phase > &phases)
	Construct a ChemicalSystem instance with given phases.
	ChemicalSystem (const std::vector< Phase > &phases, const ThermoModel &thermo_model, const ChemicalModel &chemical_model)
	Construct a ChemicalSystem instance with given phases and thermodynamic and chemical models.
virtual	~ChemicalSystem ()
	Destroy this ChemicalSystem instance.
auto	numElements () const -> unsigned
	Return the number of elements in the system.
auto	numSpecies () const -> unsigned
	Return the number of species in the system.
auto	numSpeciesInPhase (Index iphase) const -> unsigned
	Return the number of species in a phase of the system. More...
auto	numPhases () const -> unsigned
	Return the number of phases in the system.
auto	elements () const -> const std::vector< Element > &
	Return the list of elements in the system.
auto	species () const -> const std::vector< Species > &
	Return the list of species in the system.
auto	phases () const -> const std::vector< Phase > &
	Return the list of phases in the system.
auto	thermoModel () const -> const ThermoModel &
	Return the thermodynamic model of the system.
auto	chemicalModel () const -> const ChemicalModel &
	Return the chemical model of the system.
auto	formulaMatrix () const -> MatrixConstRef
	Return the formula matrix of the system The formula matrix is defined as the matrix whose entry (j, i) is given by the number of atoms of its j-th element in its i-th species.
auto	element (Index index) const -> const Element &
	Return an element of the system. More...
auto	element (std::string name) const -> const Element &
	Return an element of the system. More...
auto	species (Index index) const -> const Species &
	Return a species of the system. More...
auto	species (std::string name) const -> const Species &
	Return a species of the system. More...
auto	phase (Index index) const -> const Phase &
	Return a phase of the system. More...
auto	phase (std::string name) const -> const Phase &
	Return a phase of the system. More...
auto	indexElement (std::string name) const -> Index
	Return the index of an element in the system. More...
auto	indexElementWithError (std::string name) const -> Index
	Return the index of an element in the system. More...
auto	indexSpecies (std::string name) const -> Index
	Return the index of a species in the system. More...
auto	indexSpeciesWithError (std::string name) const -> Index
	Return the index of a species in the system. More...
auto	indexSpeciesAny (const std::vector< std::string > &names) const -> Index
	Return the index of the first species in the system with any of the given names. More...
auto	indexSpeciesAnyWithError (const std::vector< std::string > &names) const -> Index
	Return the index of the first species in the system with any of the given names. More...
auto	indexPhase (std::string name) const -> Index
	Return the index of a phase in the system. More...
auto	indexPhaseWithError (std::string name) const -> Index
	Return the index of a phase in the system. More...
auto	indexPhaseWithSpecies (Index index) const -> Index
	Return the index of the phase that contains a given species. More...
auto	indexFirstSpeciesInPhase (Index iphase) const -> unsigned
	Return the index of the first species in a phase. More...
auto	indicesElements (const std::vector< std::string > &names) const -> Indices
	Return the indices of a set of elements in the system. More...
auto	indicesElementsInSpecies (Index index) const -> Indices
	Return the indices of the elements that compose a species. More...
auto	indicesElementsInSpecies (const Indices &indices) const -> Indices
	Return the indices of the elements that compose a set of species. More...
auto	indicesSpecies (const std::vector< std::string > &names) const -> Indices
	Return the indices of a set of species in the system. More...
auto	indicesSpeciesInPhases (const Indices &indices) const -> Indices
	Return the indices of the species in a given set of phases. More...
auto	indicesPhases (const std::vector< std::string > &names) const -> Indices
	Return the indices of a set of phases in the system. More...
auto	indicesPhasesWithSpecies (const Indices &indices) const -> Indices
	Return the index of the phase that contains a given species. More...
auto	indicesFluidPhases () const -> Indices
	Return the indices of the fluid phases.
auto	indicesFluidSpecies () const -> Indices
	Return the indices of the species in the fluid phases.
auto	indicesSolidPhases () const -> Indices
	Return the indices of the solid phases.
auto	indicesSolidSpecies () const -> Indices
	Return the indices of the species in the solid phases.
auto	elementAmounts (VectorConstRef n) const -> Vector
	Calculate the molar amounts of the elements (in units of mol) More...
auto	elementAmountsInPhase (Index iphase, VectorConstRef n) const -> Vector
	Calculate the molar amounts of the elements in a given phase (in units of mol) More...
auto	elementAmountsInSpecies (const Indices &ispecies, VectorConstRef n) const -> Vector
	Calculate the molar amounts of the elements in a given set of species (in units of mol) More...
auto	elementAmount (Index ielement, VectorConstRef n) const -> double
	Calculate the molar amount of elements (in units of mol) More...
auto	elementAmountInPhase (Index ielement, Index iphase, VectorConstRef n) const -> double
	Calculate the molar amounts of elements in a given phase (in units of mol) More...
auto	elementAmountInSpecies (Index ielement, const Indices &ispecies, VectorConstRef n) const -> double
	Calculate the molar amounts of elements in a given set of species (in units of mol) More...
auto	properties (double T, double P) const -> ThermoProperties
	Calculate the standard thermodynamic properties of the species. More...
auto	properties (double T, double P, VectorConstRef n) const -> ChemicalProperties
	Calculate the thermodynamic and chemical properties of the chemical system. More...

Detailed Description

A class to represent a system and its attributes and properties.

See also

Species, Phase

Member Function Documentation

numSpeciesInPhase()

auto numSpeciesInPhase

(

Index

iphase

)

const -> unsigned

Return the number of species in a phase of the system.

Parameters

iphase

The index of the phase

element() [1/2]

auto element

(

Index

index

)

const -> const Element&

Return an element of the system.

Parameters

index

The index of the element

element() [2/2]

auto element

(

std::string

name

)

const -> const Element&

Return an element of the system.

Parameters

name	The name of the element

species() [1/2]

auto species

(

Index

index

)

const -> const Species&

Return a species of the system.

Parameters

index

The index of the species

species() [2/2]

auto species

(

std::string

name

)

const -> const Species&

Return a species of the system.

Parameters

name	The name of the species

phase() [1/2]

auto phase

(

Index

index

)

const -> const Phase&

Return a phase of the system.

Parameters

index

The index of the phase

phase() [2/2]

auto phase

(

std::string

name

)

const -> const Phase&

Return a phase of the system.

Parameters

name	The name of the phase

indexElement()

auto indexElement

(

std::string

name

)

const -> Index

Return the index of an element in the system.

Parameters

name	The name of the element

indexElementWithError()

auto indexElementWithError

(

std::string

name

)

const -> Index

Return the index of an element in the system.

system It throws an exception if the element does not exist

Parameters

name	The name of the element

indexSpecies()

auto indexSpecies

(

std::string

name

)

const -> Index

Return the index of a species in the system.

Parameters

name	The name of the species

indexSpeciesWithError()

auto indexSpeciesWithError

(

std::string

name

)

const -> Index

Return the index of a species in the system.

Parameters

name	The name of the species

Returns

The index of the species if found, or a runtime exception otherwise.

indexSpeciesAny()

auto indexSpeciesAny

(

const std::vector< std::string > &

names

)

const -> Index

Return the index of the first species in the system with any of the given names.

Parameters

names

The tentative names of the species in the system.

Returns

The index of the species if found, or the number of species otherwise.

indexSpeciesAnyWithError()

auto indexSpeciesAnyWithError

(

const std::vector< std::string > &

names

)

const -> Index

Return the index of the first species in the system with any of the given names.

Parameters

names

The tentative names of the species in the system.

Returns

The index of the species if found, or a runtime exception otherwise.

indexPhase()

auto indexPhase

(

std::string

name

)

const -> Index

Return the index of a phase in the system.

Parameters

name	The name of the phase

indexPhaseWithError()

auto indexPhaseWithError

(

std::string

name

)

const -> Index

Return the index of a phase in the system.

system It throws an exception if the phase does not exist

Parameters

name	The name of the phase

indexPhaseWithSpecies()

auto indexPhaseWithSpecies

(

Index

index

)

const -> Index

Return the index of the phase that contains a given species.

Parameters

index

The index of the species

indexFirstSpeciesInPhase()

auto indexFirstSpeciesInPhase

(

Index

iphase

)

const -> unsigned

Return the index of the first species in a phase.

Parameters

iphase

The index of the phase

indicesElements()

auto indicesElements

(

const std::vector< std::string > &

names

)

const -> Indices

Return the indices of a set of elements in the system.

Parameters

names

The names of the elements

indicesElementsInSpecies() [1/2]

auto indicesElementsInSpecies

(

Index

index

)

const -> Indices

Return the indices of the elements that compose a species.

Parameters

index

The index of the species

indicesElementsInSpecies() [2/2]

auto indicesElementsInSpecies

(

const Indices &

indices

)

const -> Indices

Return the indices of the elements that compose a set of species.

Parameters

indices

The indices of the species

indicesSpecies()

auto indicesSpecies

(

const std::vector< std::string > &

names

)

const -> Indices

Return the indices of a set of species in the system.

Parameters

names

The names of the species

indicesSpeciesInPhases()

auto indicesSpeciesInPhases

(

const Indices &

indices

)

const -> Indices

Return the indices of the species in a given set of phases.

Parameters

indices

The indices of the phases

indicesPhases()

auto indicesPhases

(

const std::vector< std::string > &

names

)

const -> Indices

Return the indices of a set of phases in the system.

Parameters

names

The names of the phases

indicesPhasesWithSpecies()

auto indicesPhasesWithSpecies

(

const Indices &

indices

)

const -> Indices

Return the index of the phase that contains a given species.

Parameters

indices

The indices of the species

elementAmounts()

auto elementAmounts

(

VectorConstRef

n

)

const -> Vector

Calculate the molar amounts of the elements (in units of mol)

Parameters

n	The molar amounts of the species (in units of mol)

elementAmountsInPhase()

auto elementAmountsInPhase	(	Index	iphase,
		VectorConstRef	n
	)		const -> Vector

Calculate the molar amounts of the elements in a given phase (in units of mol)

Parameters

iphase	The index of the phase
n	The molar amounts of the species (in units of mol)

elementAmountsInSpecies()

auto elementAmountsInSpecies	(	const Indices &	ispecies,
		VectorConstRef	n
	)		const -> Vector

Calculate the molar amounts of the elements in a given set of species (in units of mol)

Parameters

ispecies	The indices of the species
n	The molar amounts of the species (in units of mol)

elementAmount()

auto elementAmount	(	Index	ielement,
		VectorConstRef	n
	)		const -> double

Calculate the molar amount of elements (in units of mol)

Parameters

ielement	The index of the element
n	The molar amounts of the species (in units of mol)

elementAmountInPhase()

auto elementAmountInPhase	(	Index	ielement,
		Index	iphase,
		VectorConstRef	n
	)		const -> double

Calculate the molar amounts of elements in a given phase (in units of mol)

Parameters

ielement	The index of the element
iphase	The index of the phase
n	The molar amounts of the species (in units of mol)

elementAmountInSpecies()

auto elementAmountInSpecies	(	Index	ielement,
		const Indices &	ispecies,
		VectorConstRef	n
	)		const -> double

Calculate the molar amounts of elements in a given set of species (in units of mol)

Parameters

ielement	The index of the element
ispecies	The indices of the species in the set
n	The molar amounts of the species (in units of mol)

properties() [1/2]

auto properties	(	double	T,
		double	P
	)		const -> ThermoProperties

Calculate the standard thermodynamic properties of the species.

Parameters

T	The temperature of the system (in units of K)
P	The pressure of the system (in units of Pa)

properties() [2/2]

auto properties	(	double	T,
		double	P,
		VectorConstRef	n
	)		const -> ChemicalProperties

Calculate the thermodynamic and chemical properties of the chemical system.

Parameters

T	The temperature of the system (in units of K)
P	The pressure of the system (in units of Pa)
n	The molar amounts of the species (in units of mol)

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

• Reaktoro/Core/ChemicalSystem.hpp
• Reaktoro/Core/ChemicalSystem.cpp