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eonc::ObjectiveFunction Class Referenceabstract

#include <ObjectiveFunction.h>

Inheritance diagram for eonc::ObjectiveFunction:

Public Member Functions

 ObjectiveFunction (const Parameters &paramsPassed)
virtual ~ObjectiveFunction ()
virtual double getEnergy ()=0
virtual VectorXd getGradient (bool fdstep=false)=0
virtual void setPositions (const VectorXd &x)=0
virtual VectorXd getPositions ()=0
virtual int degreesOfFreedom ()=0
virtual bool isConverged ()=0
virtual double getConvergence ()=0
virtual VectorXd difference (const VectorXd &a, const VectorXd &b)=0
virtual bool supportsFiniteDifferenceCurvature () const
virtual std::optional< double > knownCurvature () const
virtual void minimumImage (Eigen::Ref< Eigen::Vector3d >) const
virtual VectorXd getMasses () const
virtual bool getPeriodic () const

Protected Attributes

const Parameters & params

Detailed Description

Definition at line 20 of file ObjectiveFunction.h.

Constructor & Destructor Documentation

◆ ObjectiveFunction()

eonc::ObjectiveFunction::ObjectiveFunction ( const Parameters & paramsPassed)
inline

Definition at line 25 of file ObjectiveFunction.h.

25: params{paramsPassed} {}
eonc::ObjectiveFunction::params
const Parameters & params
Definition ObjectiveFunction.h:22

◆ ~ObjectiveFunction()

virtual eonc::ObjectiveFunction::~ObjectiveFunction ( )
inlinevirtual

Definition at line 26 of file ObjectiveFunction.h.

26{}

Member Function Documentation

◆ degreesOfFreedom()

virtual int eonc::ObjectiveFunction::degreesOfFreedom ( )
pure virtual

Implemented in eonc::BGSDObjectiveFunction, eonc::CollectiveIDPPObjectiveFunction, eonc::IDPPObjectiveFunction, eonc::MinModeObjectiveFunction, eonc::NEBObjectiveFunction, and eonc::ZBLRepulsiveIDPPObjective.

◆ difference()

virtual VectorXd eonc::ObjectiveFunction::difference ( const VectorXd & a,
const VectorXd & b )
pure virtual

Implemented in eonc::BGSDObjectiveFunction, eonc::CollectiveIDPPObjectiveFunction, eonc::IDPPObjectiveFunction, eonc::MinModeObjectiveFunction, eonc::NEBObjectiveFunction, and eonc::ZBLRepulsiveIDPPObjective.

◆ getConvergence()

virtual double eonc::ObjectiveFunction::getConvergence ( )
pure virtual

Implemented in eonc::BGSDObjectiveFunction, eonc::CollectiveIDPPObjectiveFunction, eonc::IDPPObjectiveFunction, eonc::MinModeObjectiveFunction, eonc::NEBObjectiveFunction, and eonc::ZBLRepulsiveIDPPObjective.

◆ getEnergy()

virtual double eonc::ObjectiveFunction::getEnergy ( )
pure virtual

Implemented in eonc::BGSDObjectiveFunction, eonc::CollectiveIDPPObjectiveFunction, eonc::IDPPObjectiveFunction, eonc::MinModeObjectiveFunction, eonc::NEBObjectiveFunction, and eonc::ZBLRepulsiveIDPPObjective.

◆ getGradient()

virtual VectorXd eonc::ObjectiveFunction::getGradient ( bool fdstep = false)
pure virtual

Implemented in eonc::BGSDObjectiveFunction, eonc::CollectiveIDPPObjectiveFunction, eonc::IDPPObjectiveFunction, eonc::MinModeObjectiveFunction, eonc::NEBObjectiveFunction, and eonc::ZBLRepulsiveIDPPObjective.

◆ getMasses()

virtual VectorXd eonc::ObjectiveFunction::getMasses ( ) const
inlinevirtual

Definition at line 45 of file ObjectiveFunction.h.

45{ return VectorXd(); }

◆ getPeriodic()

virtual bool eonc::ObjectiveFunction::getPeriodic ( ) const
inlinevirtual

Definition at line 47 of file ObjectiveFunction.h.

47{ return false; }

◆ getPositions()

virtual VectorXd eonc::ObjectiveFunction::getPositions ( )
pure virtual

Implemented in eonc::BGSDObjectiveFunction, eonc::CollectiveIDPPObjectiveFunction, eonc::IDPPObjectiveFunction, eonc::MinModeObjectiveFunction, eonc::NEBObjectiveFunction, and eonc::ZBLRepulsiveIDPPObjective.

◆ isConverged()

virtual bool eonc::ObjectiveFunction::isConverged ( )
pure virtual

Implemented in eonc::BGSDObjectiveFunction, eonc::CollectiveIDPPObjectiveFunction, eonc::IDPPObjectiveFunction, eonc::MinModeObjectiveFunction, eonc::NEBObjectiveFunction, and eonc::ZBLRepulsiveIDPPObjective.

◆ knownCurvature()

virtual std::optional< double > eonc::ObjectiveFunction::knownCurvature ( ) const
inlinevirtual

Reimplemented in eonc::MinModeObjectiveFunction.

Definition at line 40 of file ObjectiveFunction.h.

40{ return std::nullopt; }

◆ minimumImage()

virtual void eonc::ObjectiveFunction::minimumImage ( Eigen::Ref< Eigen::Vector3d > ) const
inlinevirtual

Definition at line 43 of file ObjectiveFunction.h.

43{}

◆ setPositions()

virtual void eonc::ObjectiveFunction::setPositions ( const VectorXd & x)
pure virtual

Implemented in eonc::BGSDObjectiveFunction, eonc::CollectiveIDPPObjectiveFunction, eonc::IDPPObjectiveFunction, eonc::MinModeObjectiveFunction, eonc::NEBObjectiveFunction, and eonc::ZBLRepulsiveIDPPObjective.

◆ supportsFiniteDifferenceCurvature()

virtual bool eonc::ObjectiveFunction::supportsFiniteDifferenceCurvature ( ) const
inlinevirtual

Reimplemented in eonc::NEBObjectiveFunction.

Definition at line 36 of file ObjectiveFunction.h.

36{ return true; }

Member Data Documentation

◆ params

const Parameters& eonc::ObjectiveFunction::params
protected

Definition at line 22 of file ObjectiveFunction.h.

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