OpenMD::UreyBradleyBend Class Reference

Inheritance diagram for OpenMD::UreyBradleyBend:

Public Member Functions
	UreyBradleyBend (Atom *atom1, Atom *atom2, Atom *atom3, UreyBradleyBendType *bt)
virtual void	calcForce (RealType &angle, bool doParticlePot)
Public Member Functions inherited from OpenMD::Bend
	Bend (Atom *atom1, Atom *atom2, Atom *atom3, BendType *bt)
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)
	Bend (Atom *atom1, Atom *atom2, Atom *atom3, BendType *bt)
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.
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 Member Functions
virtual UreyBradleyBendType *	getUreyBradleyBendType ()
Protected Member Functions inherited from OpenMD::ShortRangeInteraction
	ShortRangeInteraction (const ShortRangeInteraction &sri)
ShortRangeInteraction &	operator= (const ShortRangeInteraction &sri)

Additional Inherited Members
Protected Attributes inherited from OpenMD::Bend
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_

Detailed Description

Definition at line 61 of file UreyBradleyBend.hpp.

Constructor & Destructor Documentation

UreyBradleyBend()

OpenMD::UreyBradleyBend::UreyBradleyBend	(	Atom *	atom1,
		Atom *	atom2,
		Atom *	atom3,
		UreyBradleyBendType *	bt )

Definition at line 48 of file UreyBradleyBend.cpp.

~UreyBradleyBend()

OpenMD::UreyBradleyBend::~UreyBradleyBend ( )

virtual

Definition at line 55 of file UreyBradleyBend.cpp.

Member Function Documentation

calcForce()

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

virtual

Todo

still a lot left to improve

Reimplemented from OpenMD::Bend.

Definition at line 57 of file UreyBradleyBend.cpp.

getUreyBradleyBendType()

virtual UreyBradleyBendType * OpenMD::UreyBradleyBend::getUreyBradleyBendType ( )

inlineprotectedvirtual

Definition at line 69 of file UreyBradleyBend.hpp.

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

• primitives/UreyBradleyBend.hpp
• primitives/UreyBradleyBend.cpp