Reaktoro 
A unified framework for modeling chemically reactive systems
Reaktoro::KineticProblem Class Reference

Detailed Description

A type that defines a kinetic problem.

#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.
 

Constructor & Destructor Documentation

Reaktoro::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
reactionsThe reactions represented as a ReactionSystem instance

Member Function Documentation

auto Reaktoro::KineticProblem::setTemperature ( double  val) -> KineticProblem&

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

By default, the temperature is 25 °C.

Parameters
valThe temperature value (in units of K)
auto Reaktoro::KineticProblem::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
valThe temperature value
unitsThe units of the temperature (K, degC, degF, degR, kelvin, celsius, fahrenheit, rankine)
auto Reaktoro::KineticProblem::setPressure ( double  val) -> KineticProblem&

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

Parameters
valThe pressure value (in units of Pa)
unitsThe units of the pressure (K, degC, degF, degR, kelvin, celsius, fahrenheit, rankine)
auto Reaktoro::KineticProblem::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
valThe pressure value
unitsThe units of the pressure (Pa, kPa, MPa, GPa, atm, mmHg, inHg, psi, kpsi, Mpsi, psf, bar, torr, inH2O, ftH2O, pascal)
auto Reaktoro::KineticProblem::setPartition ( const Partition partition) -> KineticProblem &

Set the partition of the chemical system.

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


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