KineticProblem Class Reference

A type that defines a kinetic problem. More...

#include <KineticProblem.hpp>

Public Member Functions
	KineticProblem ()
	Construct a default KineticProblem instance.
	KineticProblem (const ReactionSystem &reactions)
	Construct a KineticProblem instance with given reactions. More...
	KineticProblem (const KineticProblem &other)
	Construct a copy of a KineticProblem instance.
virtual	~KineticProblem ()
	Destroy this KineticProblem instance.
auto	operator= (KineticProblem other) -> KineticProblem &
	Assign a KineticProblem instance to this.
auto	setTemperature (double val) -> KineticProblem &
	Set the temperature for the kinetic calculation (in units of K). More...
auto	setTemperature (double val, std::string units) -> KineticProblem &
	Set the temperature for the kinetic calculation with given units. More...
auto	setPressure (double val) -> KineticProblem &
	Set the pressure for the kinetic calculation (in units of Pa) By default, the pressure is 1 bar. More...
auto	setPressure (double val, std::string units) -> KineticProblem &
	Set the pressure for the kinetic calculation (in units of Pa) By default, the pressure is 1 bar. More...
auto	setPartition (const Partition &partition) -> KineticProblem &
	Set the partition of the chemical system. More...
auto	temperature () const -> double
	Return the temperature for the kinetic calculation (in units of K)
auto	pressure () const -> double
	Return the pressure for the kinetic calculation (in units of Pa)
auto	reactions () const -> const ReactionSystem &
	Return a reference to the ReactionSystem instance used to create this KineticProblem instance.
auto	system () const -> const ChemicalSystem &
	Return a reference to the ChemicalSystem instance used to create this KineticProblem instance.
auto	partition () const -> const Partition &
	Return a reference to the Partition instance used to create this KineticProblem instance.

Detailed Description

A type that defines a kinetic problem.

Constructor & Destructor Documentation

KineticProblem()

KineticProblem ( const ReactionSystem &  reactions )

explicit

Construct a KineticProblem instance with given reactions.

By default, all species that do not participate in the system of reactions are assumed to be inert. The method KineticProblem::setPartition offers more control on the groupt of kinetic, equilibrium, and inert species.

Parameters

reactions

The reactions represented as a ReactionSystem instance

Member Function Documentation

setTemperature() [1/2]

auto setTemperature

(

double

val

)

-> KineticProblem&

Set the temperature for the kinetic calculation (in units of K).

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
	)		-> KineticProblem &

Set the temperature for the kinetic 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

)

-> KineticProblem&

Set the pressure for the kinetic calculation (in units of Pa) By default, the pressure is 1 bar.

Parameters

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

setPressure() [2/2]

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

Set the pressure for the kinetic calculation (in units of Pa) 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)

setPartition()

auto setPartition

(

const Partition &

partition

)

-> KineticProblem &

Set the partition of the chemical system.

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

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

• Reaktoro/Kinetics/KineticProblem.hpp
• Reaktoro/Kinetics/KineticProblem.cpp