KineticPath Class Reference

A class that conveniently solves kinetic path calculations. More...

#include <KineticPath.hpp>

Public Member Functions
	KineticPath (const ReactionSystem &reactions)
	Construct a KineticPath instance.
	KineticPath (const KineticPath &other)=delete
	Construct a copy of a KineticPath instance.
virtual	~KineticPath ()
	Destroy the KineticPath instance.
auto	operator= (KineticPath other) -> KineticPath &
	Assign a KineticPath instance to this instance.
auto	setOptions (const KineticOptions &options) -> void
	Set the options for the chemical kinetics calculation.
auto	setPartition (const Partition &partition) -> void
	Set the partition of the chemical system. More...
auto	addSource (const ChemicalState &state, double volumerate, std::string units) -> void
	Add a source to the chemical kinetics problem. More...
auto	addPhaseSink (std::string phase, double volumerate, std::string units) -> void
	Add a phase sink to the chemical kinetics problem. More...
auto	addFluidSink (double volumerate, std::string units) -> void
	Add a fluid sink to the chemical kinetics problem. More...
auto	addSolidSink (double volumerate, std::string units) -> void
	Add a solid sink to the chemical kinetics problem. More...
auto	solve (ChemicalState &state, double t0, double t1, std::string units="s") -> void
	Solve the kinetic path problem. More...
auto	output () -> ChemicalOutput
	Return a ChemicalPlot instance. More...
auto	plot () -> ChemicalPlot
	Return a ChemicalPlot instance. More...
auto	plots (unsigned num) -> std::vector< ChemicalPlot >
	Return a collection of ChemicalPlot instances. More...
auto	system () const -> const ChemicalSystem &
	Return the chemical system in the kinetic path definition.
auto	reactions () const -> const ReactionSystem &
	Return the reactions in the kinetic path definition.
auto	partition () const -> const Partition &
	Return the partition of the chemical system in the kinetic path definition.

Detailed Description

A class that conveniently solves kinetic path calculations.

Member Function Documentation

setPartition()

auto setPartition

(

const Partition &

partition

)

-> void

Set the partition of the chemical system.

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

addSource()

auto addSource	(	const ChemicalState &	state,
		double	volumerate,
		std::string	units
	)		-> void

Add a source to the chemical kinetics problem.

Parameters

state	The chemical state representing the source.
volumerate	The volumetric rate of the source.
units	The units of the volumetric rate (compatible with m3/s).

addPhaseSink()

auto addPhaseSink	(	std::string	phase,
		double	volumerate,
		std::string	units
	)		-> void

Add a phase sink to the chemical kinetics problem.

This method allows the chemical kinetics problem to account for the sink (i.e., the removal) of a phase from the system.

Parameters

phase	The name of the phase.
volumerate	The volumetric rate of the phase removal.
units	The units of the volumetric rate (compatible with m3/s).

addFluidSink()

auto addFluidSink	(	double	volumerate,
		std::string	units
	)		-> void

Add a fluid sink to the chemical kinetics problem.

This method allows the chemical kinetics problem to account for the sink (i.e., the removal) of fluid from the system.

Parameters

volumerate	The volumetric rate of the fluid removal.
units	The units of the volumetric rate (compatible with m3/s).

addSolidSink()

auto addSolidSink	(	double	volumerate,
		std::string	units
	)		-> void

Add a solid sink to the chemical kinetics problem.

This method allows the chemical kinetics problem to account for the sink (i.e., the removal) of solid from the system.

Parameters

volumerate	The volumetric rate of the solid removal.
units	The units of the volumetric rate (compatible with m3/s).

solve()

auto solve	(	ChemicalState &	state,
		double	t0,
		double	t1,
		std::string	units = "s"
	)		-> void

Solve the kinetic path problem.

Parameters

state	The initial state of the chemical system
t0	The initial time of the kinetic path
t1	The final time of the kinetic path
units	The time units of t0 and t1 (e.g., s, minute, day, year, etc.).

output()

auto output

(

)

-> ChemicalOutput

Return a ChemicalPlot instance.

The returned ChemicalOutput instance must be properly configured before the method EquilibriumPath::solve is called. Changes in this ChemicalOutput instance are observed by the EquilibriumPath object.

plot()

auto plot

(

)

-> ChemicalPlot

Return a ChemicalPlot instance.

The returned ChemicalPlot instance must be properly configured before the method EquilibriumPath::solve is called. Changes in this ChemicalPlot instance are observed by the EquilibriumPath object.

plots()

auto plots

(

unsigned

num

)

-> std::vector<ChemicalPlot>

Return a collection of ChemicalPlot instances.

The returned ChemicalPlot instances must be properly configured before the method EquilibriumPath::solve is called. Changes in theses ChemicalPlot instances are observed by the EquilibriumPath object.

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

• Reaktoro/Kinetics/KineticPath.hpp
• Reaktoro/Kinetics/KineticPath.cpp