Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase Class Reference

The base class for all reaction path optimizers. The only purpose of this base class is to hide the template parameters. More...

#include <ElementaryStepOptimizer.h>

Inheritance diagram for Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase:

Collaboration diagram for Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase:

Public Member Functions
	ElementaryStepOptimizerBase ()=default
	Default constructor.
virtual	~ElementaryStepOptimizerBase ()=default
	Virtual default destructor.
virtual int	optimize (Core::Log &log)=0
	Optimize an interpolated elementary step. More...
virtual ReactionProfile &	getReactionProfile ()=0
	Get the current reaction profile (at the end of an optimization, this is the final reaction profile). More...
virtual void	setSettings (const Utils::Settings &settings)=0
	Apply the given settings. More...
virtual Utils::Settings	getSettings () const =0
	Get the public settings as a Utils::Settings object. More...
virtual const std::shared_ptr < Utils::Settings >	getCalculatorSettings () const =0
	Get the settings of the calculator used for the energy calculations during the optimization. More...
virtual Utils::GradientBasedCheck	getConvergenceCheck () const =0
	The underlying convergence check. More...

Detailed Description

The base class for all reaction path optimizers. The only purpose of this base class is to hide the template parameters.

Member Function Documentation

virtual const std::shared_ptr<Utils::Settings> Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase::getCalculatorSettings ( ) const

pure virtual

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

Returns

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

Implemented in Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >.

virtual Utils::GradientBasedCheck Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase::getConvergenceCheck ( ) const

pure virtual

The underlying convergence check.

Returns

GradientBasedCheck the class holding all convergence thresholds.

Implemented in Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >.

virtual ReactionProfile& Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase::getReactionProfile ( )

pure virtual

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

Returns

ReactionProfile The reaction profile.

Implemented in Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >.

virtual Utils::Settings Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase::getSettings ( ) const

pure virtual

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

Returns

Settings A settings object with the current settings.

Implemented in Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >.

virtual int Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase::optimize ( Core::Log &  log )

pure virtual

Optimize an interpolated elementary step.

Returns

int The final number of optimization cycles carried out.

Implemented in Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >.

virtual void Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase::setSettings ( const Utils::Settings &  settings )

pure virtual

Apply the given settings.

Parameters

settings

The new settings to be applied.

Implemented in Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >.

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

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