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

Detailed Description

A class that describes a path of equilibrium states.

#include <EquilibriumPath.hpp>

Public Member Functions

 EquilibriumPath (const ChemicalSystem &system)
 Construct an EquilibriumPath instance.
 
 EquilibriumPath (const EquilibriumPath &other)
 Construct a copy of an EquilibriumPath instance.
 
virtual ~EquilibriumPath ()
 Destroy an EquilibriumPath instance.
 
auto operator= (EquilibriumPath other) -> EquilibriumPath &
 Assign an EquilibriumPath instance to this instance.
 
auto setOptions (const EquilibriumPathOptions &options) -> void
 Set the options for the equilibrium path calculation and visualization.
 
auto setPartition (const Partition &partition) -> void
 Set the partition of the chemical system.
 
auto solve (const ChemicalState &state_i, const ChemicalState &state_f) -> EquilibriumPathResult
 Solve the path of equilibrium states between two chemical states.
 
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 equilibrium path definition.
 
auto partition () const -> const Partition &
 Return the partition of the chemical system in the equilibrium path definition.
 

Member Function Documentation

auto Reaktoro::EquilibriumPath::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::EquilibriumPath::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::EquilibriumPath::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: