EquilibriumPath Class Reference

A class that describes a path of equilibrium states. More...

#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.

Detailed Description

A class that describes a path of equilibrium states.

Member Function Documentation

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/Equilibrium/EquilibriumPath.hpp
• Reaktoro/Equilibrium/EquilibriumPath.cpp