EquilibriumProblem Class Reference

A type that defines an equilibrium problem. More...

#include <EquilibriumProblem.hpp>

Public Member Functions
	EquilibriumProblem (const ChemicalSystem &system)
	Construct an EquilibriumProblem instance.
	EquilibriumProblem (const Partition &partition)
	Construct an EquilibriumProblem instance.
	EquilibriumProblem (const EquilibriumProblem &other)
	Construct a copy of a EquilibriumProblem instance.
virtual	~EquilibriumProblem ()
	Destroy this EquilibriumProblem instance.
auto	operator= (EquilibriumProblem other) -> EquilibriumProblem &
	Assign an EquilibriumProblem instance to this.
auto	setPartition (const Partition &partition) -> EquilibriumProblem &
	Set the partition of the chemical system. More...
auto	setTemperature (double val) -> EquilibriumProblem &
	Set the temperature for the equilibrium calculation. More...
auto	setTemperature (double val, std::string units) -> EquilibriumProblem &
	Set the temperature for the equilibrium calculation with given units. More...
auto	setPressure (double val) -> EquilibriumProblem &
	Set the pressure for the equilibrium calculation. More...
auto	setPressure (double val, std::string units) -> EquilibriumProblem &
	Set the pressure for the equilibrium calculation. More...
auto	setElementAmounts (VectorConstRef b) -> EquilibriumProblem &
	Set the mole amounts of each element for the equilibrium calculation. More...
auto	setElementAmounts (double amount) -> EquilibriumProblem &
	Set the mole amounts of each element for the equilibrium calculation. More...
auto	setElementAmount (Index ielement, double amount) -> EquilibriumProblem &
	Set the mole amount of an element for the equilibrium calculation (in units of mol) More...
auto	setElementAmount (std::string element, double amount) -> EquilibriumProblem &
	Set the mole amount of an element for the equilibrium calculation (in units of mol) More...
auto	setElectricalCharge (double amount) -> EquilibriumProblem &
	Set the mole amount of electrical charge. More...
auto	add (std::string name, double amount, std::string units) -> EquilibriumProblem &
	Add a given amount of a compound or species to the equilibrium recipe. More...
auto	add (const ChemicalState &state) -> EquilibriumProblem &
	Add the mole amounts of the equilibrium species in a ChemicalState instance to the equilibrium recipe. More...
auto	addCompound (std::string name, double amount, std::string unit) -> EquilibriumProblem &
	Add a given amount of a compound to the equilibrium recipe. More...
auto	addSpecies (std::string name, double amount, std::string unit) -> EquilibriumProblem &
	Add a given amount of a species to the equilibrium recipe The species must be present in the chemical system. More...
auto	addState (const ChemicalState &state) -> EquilibriumProblem &
	Add the mole amounts of the equilibrium species in a ChemicalState instance to the equilibrium recipe. More...
auto	system () const -> const ChemicalSystem &
	Return a reference to the ChemicalSystem instance used to create this EquilibriumProblem instance.
auto	partition () const -> const Partition &
	Return a reference to the Partition instance used to create this EquilibriumProblem instance.
auto	temperature () const -> double
	Return the temperature for the equilibrium calculation (in units of K)
auto	pressure () const -> double
	Return the pressure for the equilibrium calculation (in units of Pa)
auto	elementAmounts () const -> VectorConstRef
	Return the amounts of the elements for the equilibrium calculation (in units of mol)

Detailed Description

A type that defines an equilibrium problem.

Member Function Documentation

setPartition()

auto setPartition

(

const Partition &

partition

)

-> EquilibriumProblem&

Set the partition of the chemical system.

Use this method to specify the equilibrium, kinetic, and inert species.

setTemperature() [1/2]

auto setTemperature

(

double

val

)

-> EquilibriumProblem&

Set the temperature for the equilibrium calculation.

By default, the temperature is 25 °C.

Parameters

val	The temperature value (in units of K)

setTemperature() [2/2]

auto setTemperature	(	double	val,
		std::string	units
	)		-> EquilibriumProblem&

Set the temperature for the equilibrium calculation with given units.

By default, the temperature is 25 °C.

Parameters

val	The temperature value
units	The units of the temperature (K, degC, degF, degR, kelvin, celsius, fahrenheit, rankine)

setPressure() [1/2]

auto setPressure

(

double

val

)

-> EquilibriumProblem&

Set the pressure for the equilibrium calculation.

By default, the pressure is 1 bar.

Parameters

val	The pressure value (in units of Pa).

setPressure() [2/2]

auto setPressure	(	double	val,
		std::string	units
	)		-> EquilibriumProblem&

Set the pressure for the equilibrium calculation.

By default, the pressure is 1 bar.

Parameters

val	The pressure value
units	The units of the pressure (Pa, kPa, MPa, GPa, atm, mmHg, inHg, psi, kpsi, Mpsi, psf, bar, torr, inH2O, ftH2O, pascal)

setElementAmounts() [1/2]

auto setElementAmounts

(

VectorConstRef

b

)

-> EquilibriumProblem&

Set the mole amounts of each element for the equilibrium calculation.

Parameters

b	The vector of mole amounts of each element (in units of mol)

setElementAmounts() [2/2]

auto setElementAmounts

(

double

amount

)

-> EquilibriumProblem&

Set the mole amounts of each element for the equilibrium calculation.

Parameters

amount

The mole amount for all elements (in units of mol)

setElementAmount() [1/2]

auto setElementAmount	(	Index	ielement,
		double	amount
	)		-> EquilibriumProblem&

Set the mole amount of an element for the equilibrium calculation (in units of mol)

Parameters

ielement	The index of the element
amount	The same mole amount for all elements (in units of mol)

setElementAmount() [2/2]

auto setElementAmount	(	std::string	element,
		double	amount
	)		-> EquilibriumProblem&

Set the mole amount of an element for the equilibrium calculation (in units of mol)

Parameters

element	The name of the element
amount	The same mole amount for all elements (in units of mol)

setElectricalCharge()

auto setElectricalCharge

(

double

amount

)

-> EquilibriumProblem&

Set the mole amount of electrical charge.

Parameters

amount

The mole amount of electrical charge (in units of mol)

add() [1/2]

auto add	(	std::string	name,
		double	amount,
		std::string	units
	)		-> EquilibriumProblem&

Add a given amount of a compound or species to the equilibrium recipe.

This method will first check if the given compound is present in the chemical system. If true, then addSpecies will be called. Otherwise, addCompound will be called.

Parameters

name	The name of the compound or species
amount	The amount of the compound or species
units	The units of the amount (must be convertible to either mol or kg)

add() [2/2]

auto add

(

const ChemicalState &

state

)

-> EquilibriumProblem&

Add the mole amounts of the equilibrium species in a ChemicalState instance to the equilibrium recipe.

This method only extracts the mole amounts of equilibrium species in the given chemical state. If not all species in the system is under equilibrium assumption for this equilibrium calculation, ensure you set the partition of the chemical system before calling this method.

Note

If a multiplication factor is needed, for example 2.0, use add(2.0*state).

Parameters

state

The ChemicalState instance with the mole amounts of the species

See also

setPartition

addCompound()

auto addCompound	(	std::string	name,
		double	amount,
		std::string	unit
	)		-> EquilibriumProblem&

Add a given amount of a compound to the equilibrium recipe.

The compound must not have a chemical element that is not present in the chemical system.

Parameters

name	The name of the compound (e.g., H2O, CaCO3)
amount	The amount of the compound
units	The units of the amount (must be convertible to either mol or kg)

addSpecies()

auto addSpecies	(	std::string	name,
		double	amount,
		std::string	unit
	)		-> EquilibriumProblem&

Add a given amount of a species to the equilibrium recipe The species must be present in the chemical system.

Parameters

name	The name of the species
amount	The amount of the species
units	The units of the amount (must be convertible to either mol or kg)

addState()

auto addState

(

const ChemicalState &

state

)

-> EquilibriumProblem&

Add the mole amounts of the equilibrium species in a ChemicalState instance to the equilibrium recipe.

This method only extracts the mole amounts of equilibrium species in the given chemical state. If not all species in the system is under equilibrium assumption for this equilibrium calculation, ensure you set the partition of the chemical system before calling this method.

Note

If a multiplication factor is needed, for example 2.0, use addState(2.0*state).

Parameters

state

The ChemicalState instance with the mole amounts of the species

See also

setPartition

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

• Reaktoro/Equilibrium/EquilibriumProblem.hpp
• Reaktoro/Equilibrium/EquilibriumProblem.cpp