Inheritance diagram for OpenMD::Bend:

Public Member Functions
	Bend (Atom atom1, Atom atom2, Atom atom3, BendType bt)

virtual void	calcForce (RealType &angle, bool doParticlePot)

RealType	getValue (int snapshotNo)
	Returns the value of this ShortRangeInteraction in specified snapshot.

RealType	getPotential ()

Atom *	getAtomA ()

Atom *	getAtomB ()

Atom *	getAtomC ()

BendType *	getBendType ()

virtual std::string	getName ()
	Returns the name of this ShortRangeInteraction.

virtual void	setName (const std::string &name)
	Sets the name of this bend for selections.

void	accept (BaseVisitor *v)

virtual RealType	getPrevValue ()
	Returns the previous value of this ShortRangeInteraction.

virtual RealType	getValue ()
	Returns the current value of this ShortRangeInteraction.

virtual RealType	getValue (int snapshotNo)=0
	Returns the value of this ShortRangeInteraction in specified snapshot.

Public Member Functions inherited from OpenMD::ShortRangeInteraction
int	getGlobalIndex ()
	Returns the global index of this ShortRangeInteraction.

void	setGlobalIndex (int index)
	Sets the global index of this ShortRangeInteraction.

int	getLocalIndex ()
	Returns the local index of this ShortRangeInteraction.

void	setLocalIndex (int index)
	Sets the local index of this ShortRangeInteraction.

void	setSnapshotManager (SnapshotManager *sman)
	Sets the Snapshot Manager of this ShortRangeInteraction.

virtual std::vector< Atom * >	getAtoms ()

void	addProperty (std::shared_ptr< GenericData > genData)
	Adds property into property map.

void	removeProperty (const std::string &propName)
	Removes property from PropertyMap by name.

std::vector< std::string >	getPropertyNames ()
	Returns all names of properties.

std::vector< std::shared_ptr< GenericData > >	getProperties ()
	Returns all of the properties in PropertyMap.

std::shared_ptr< GenericData >	getPropertyByName (const std::string &propName)
	Returns property.

Protected Attributes
RealType	potential_ {}

BendType *	bendType_
	bend type

std::string	name_

Protected Attributes inherited from OpenMD::ShortRangeInteraction
SnapshotManager *	snapshotMan_

std::vector< Atom * >	atoms_

int	globalIndex_

int	localIndex_

Additional Inherited Members
Protected Member Functions inherited from OpenMD::ShortRangeInteraction
	ShortRangeInteraction (const ShortRangeInteraction &sri)

ShortRangeInteraction &	operator= (const ShortRangeInteraction &sri)

Detailed Description

Definition at line 71 of file Bend.hpp.

Constructor & Destructor Documentation

◆ Bend()

OpenMD::Bend::Bend	(	Atom *	atom1,
		Atom *	atom2,
		Atom *	atom3,
		BendType *	bt )

inline

Definition at line 75 of file Bend.hpp.

◆ ~Bend()

virtual OpenMD::Bend::~Bend ( )

inlinevirtual

Definition at line 83 of file Bend.hpp.

Member Function Documentation

◆ accept()

void OpenMD::Bend::accept ( BaseVisitor * v )

inlinevirtual

The purpose of the Visitor Pattern is to encapsulate an operation that you want to perform on the elements of a data structure. In this way, you can change the operation being performed on a structure without the need of changing the classes of the elements that you are operating on. Using a Visitor pattern allows you to decouple the classes for the data structure and the algorithms used upon them

Parameters

v visitor

Implements OpenMD::ShortRangeInteraction.

Definition at line 125 of file Bend.hpp.

◆ calcForce()

void OpenMD::Bend::calcForce	(	RealType &	angle,
		bool	doParticlePot )

virtual

Todo: still a lot left to improve

Reimplemented in OpenMD::GhostBend, OpenMD::SDKBend, and OpenMD::UreyBradleyBend.

Definition at line 56 of file Bend.cpp.

References bendType_, OpenMD::dot(), OpenMD::SnapshotManager::getCurrentSnapshot(), and OpenMD::Snapshot::wrapVector().

◆ getAtomA()

Atom * OpenMD::Bend::getAtomA ( )

inline

Definition at line 113 of file Bend.hpp.

◆ getAtomB()

Atom * OpenMD::Bend::getAtomB ( )

inline

Definition at line 115 of file Bend.hpp.

◆ getAtomC()

Atom * OpenMD::Bend::getAtomC ( )

inline

Definition at line 117 of file Bend.hpp.

◆ getBendType()

BendType * OpenMD::Bend::getBendType ( )

inline

Definition at line 119 of file Bend.hpp.

◆ getName()

virtual std::string OpenMD::Bend::getName ( )

inlinevirtual

Returns the name of this ShortRangeInteraction.

Implements OpenMD::ShortRangeInteraction.

Definition at line 121 of file Bend.hpp.

◆ getPotential()

RealType OpenMD::Bend::getPotential ( )

inline

Definition at line 111 of file Bend.hpp.

◆ getPrevValue()

RealType OpenMD::ShortRangeInteraction::getPrevValue ( )

virtual

Returns the previous value of this ShortRangeInteraction.

Returns: the value of this ShortRangeInteraction

Reimplemented from OpenMD::ShortRangeInteraction.

Definition at line 123 of file ShortRangeInteraction.cpp.

◆ getValue() [1/3]

RealType OpenMD::ShortRangeInteraction::getValue ( )

virtual

Returns the current value of this ShortRangeInteraction.

Returns: the current value of this ShortRangeInteraction

Reimplemented from OpenMD::ShortRangeInteraction.

Definition at line 129 of file ShortRangeInteraction.cpp.

◆ getValue() [2/3]

RealType OpenMD::Bend::getValue ( int snapshotNo )

inlinevirtual

Returns the value of this ShortRangeInteraction in specified snapshot.

Returns: the value of this ShortRangeInteraction

Parameters

snapshotNo

Implements OpenMD::ShortRangeInteraction.

Definition at line 86 of file Bend.hpp.

References OpenMD::dot().

◆ getValue() [3/3]

virtual RealType OpenMD::ShortRangeInteraction::getValue ( int snapshotNo )

virtual

Returns the value of this ShortRangeInteraction in specified snapshot.

Returns: the value of this ShortRangeInteraction

Parameters

snapshotNo

Implements OpenMD::ShortRangeInteraction.

◆ setName()

virtual void OpenMD::Bend::setName ( const std::string & name )

inlinevirtual

Sets the name of this bend for selections.

Reimplemented from OpenMD::ShortRangeInteraction.

Definition at line 123 of file Bend.hpp.

Member Data Documentation

◆ bendType_

BendType* OpenMD::Bend::bendType_

protected

bend type

Definition at line 129 of file Bend.hpp.

Referenced by calcForce(), and OpenMD::GhostBend::calcForce().

◆ name_

std::string OpenMD::Bend::name_

protected

Definition at line 130 of file Bend.hpp.

◆ potential_

RealType OpenMD::Bend::potential_ {}

protected

Definition at line 128 of file Bend.hpp.

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

primitives/Bend.hpp
primitives/Bend.cpp

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Bend()

◆ ~Bend()

Member Function Documentation

◆ accept()

◆ calcForce()

◆ getAtomA()

◆ getAtomB()

◆ getAtomC()

◆ getBendType()

◆ getName()

◆ getPotential()

◆ getPrevValue()

◆ getValue() [1/3]

◆ getValue() [2/3]

◆ getValue() [3/3]

◆ setName()

Member Data Documentation

◆ bendType_

◆ name_

◆ potential_