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

Detailed Description

A class that conveniently solves kinetic path calculations.

#include <KineticPath.hpp>

Public Member Functions

 KineticPath (const ReactionSystem &reactions)
 Construct a KineticPath instance.
 
 KineticPath (const KineticPath &other)
 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.
 

Member Function Documentation

auto Reaktoro::KineticPath::setPartition ( const Partition partition) -> void

Set the partition of the chemical system.

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

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

Add a source to the chemical kinetics problem.

Parameters
stateThe chemical state representing the source.
volumerateThe volumetric rate of the source.
unitsThe units of the volumetric rate (compatible with m3/s).
auto Reaktoro::KineticPath::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
phaseThe name of the phase.
volumerateThe volumetric rate of the phase removal.
unitsThe units of the volumetric rate (compatible with m3/s).
auto Reaktoro::KineticPath::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
volumerateThe volumetric rate of the fluid removal.
unitsThe units of the volumetric rate (compatible with m3/s).
auto Reaktoro::KineticPath::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
volumerateThe volumetric rate of the solid removal.
unitsThe units of the volumetric rate (compatible with m3/s).
auto Reaktoro::KineticPath::solve ( ChemicalState state,
double  t0,
double  t1,
std::string  units = "s" 
) -> void

Solve the kinetic path problem.

Parameters
stateThe initial state of the chemical system
t0The initial time of the kinetic path
t1The final time of the kinetic path
unitsThe time units of t0 and t1 (e.g., s, minute, day, year, etc.).
auto Reaktoro::KineticPath::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.

auto Reaktoro::KineticPath::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.

auto Reaktoro::KineticPath::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.


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