Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType > Class Template Reference

A class to optimize reaction paths based on the B-Splines approach described in Alain Vaucher's Ph. D. thesis. More...

#include <ElementaryStepOptimizer.h>

Inheritance diagram for Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >:

Collaboration diagram for Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >:

Public Member Functions
	ElementaryStepOptimizer (Core::Calculator &calculator, ReactionProfile initialReactionProfile)
	Construct a new TestOptimizer object. More...
virtual void	setSettings (const Utils::Settings &settings) override
	Apply the given settings. More...
virtual Utils::Settings	getSettings () const override
	Get the public settings as a Utils::Settings object. More...
const std::shared_ptr < Utils::Settings >	getCalculatorSettings () const override
	Get the settings of the calculator used for the energy calculations during the optimization. More...
int	optimize (Core::Log &log) override
ReactionProfile &	getReactionProfile () override
	Get the current reaction profile (at the end of an optimization, this is the final reaction profile). More...
Utils::GradientBasedCheck	getConvergenceCheck () const override
	The underlying convergence check. More...
Public Member Functions inherited from Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase
	ElementaryStepOptimizerBase ()=default
	Default constructor.
virtual	~ElementaryStepOptimizerBase ()=default
	Virtual default destructor.

Public Attributes
OptimizerType	optimizer
	The underlying optimizer (public in order to change its settings).
Utils::GradientBasedCheck	check
	The underlying convergence check (public in order to change its settings).
int	numberEquidistantPoints = numIntegrationPointsDefaultValue
	The number of interpolation points on the spline.

Detailed Description

template<class OptimizerType>
class Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >

A class to optimize reaction paths based on the B-Splines approach described in Alain Vaucher's Ph. D. thesis.

Template Parameters

OptimizerType

Expects any of the Optimizer classes.

Constructor & Destructor Documentation

template<class OptimizerType >

Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >::ElementaryStepOptimizer ( Core::Calculator &  calculator, ReactionProfile  initialReactionProfile  )

inlineexplicit

Construct a new TestOptimizer object.

Parameters

calculator	The calculator to be used for the single point/gradient calculations.
initialElementaryStep	The elementary step to be optimized.

Member Function Documentation

template<class OptimizerType >

const std::shared_ptr<Utils::Settings> Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >::getCalculatorSettings ( ) const

inlineoverridevirtual

Get the settings of the calculator used for the energy calculations during the optimization.

Returns

std::shared_ptr<Settings> The settings of the calculator.

Implements Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase.

template<class OptimizerType >

Utils::GradientBasedCheck Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >::getConvergenceCheck ( ) const

inlineoverridevirtual

The underlying convergence check.

Note

getter to be accessible via base class

Returns

GradientBasedCheck the class holding all convergence thresholds.

Implements Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase.

template<class OptimizerType >

ReactionProfile& Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >::getReactionProfile ( )

inlineoverridevirtual

Get the current reaction profile (at the end of an optimization, this is the final reaction profile).

Returns

ReactionProfile The reaction profile.

Implements Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase.

template<class OptimizerType >

virtual Utils::Settings Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >::getSettings ( ) const

inlineoverridevirtual

Get the public settings as a Utils::Settings object.

Returns

Settings A settings object with the current settings.

Implements Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase.

template<class OptimizerType >

int Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >::optimize ( Core::Log &  log )

inlineoverridevirtual

Returns

int The final number of optimization cycles carried out.

Implements Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase.

template<class OptimizerType >

virtual void Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >::setSettings ( const Utils::Settings &  settings )

inlineoverridevirtual

Apply the given settings.

Parameters

settings

The new settings to be applied.

Implements Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase.

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

• src/Readuct/Readuct/ElementaryStepOptimization/ElementaryStepOptimizer.h