OpenMD::Torsion Class Reference

Inheritance diagram for OpenMD::Torsion:

Public Member Functions
	Torsion (Atom *atom1, Atom *atom2, Atom *atom3, Atom *atom4, TorsionType *tt)
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 ()
Atom *	getAtomD ()
TorsionType *	getTorsionType ()
virtual std::string	getName ()
	Returns the name of this ShortRangeInteraction.
virtual void	setName (const std::string &name)
	Sets the name of this torsion 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
TorsionType *	torsionType_
std::string	name_
RealType	potential_
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 76 of file Torsion.hpp.

Constructor & Destructor Documentation

Torsion()

OpenMD::Torsion::Torsion	(	Atom *	atom1,
		Atom *	atom2,
		Atom *	atom3,
		Atom *	atom4,
		TorsionType *	tt )

Definition at line 55 of file Torsion.cpp.

~Torsion()

virtual OpenMD::Torsion::~Torsion ( )

inlinevirtual

Definition at line 83 of file Torsion.hpp.

Member Function Documentation

accept()

void OpenMD::Torsion::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 139 of file Torsion.hpp.

calcForce()

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

virtual

Definition at line 66 of file Torsion.cpp.

getAtomA()

Atom * OpenMD::Torsion::getAtomA ( )

inline

Definition at line 125 of file Torsion.hpp.

getAtomB()

Atom * OpenMD::Torsion::getAtomB ( )

inline

Definition at line 127 of file Torsion.hpp.

getAtomC()

Atom * OpenMD::Torsion::getAtomC ( )

inline

Definition at line 129 of file Torsion.hpp.

getAtomD()

Atom * OpenMD::Torsion::getAtomD ( )

inline

Definition at line 131 of file Torsion.hpp.

getName()

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

inlinevirtual

Returns the name of this ShortRangeInteraction.

Implements OpenMD::ShortRangeInteraction.

Definition at line 135 of file Torsion.hpp.

getPotential()

RealType OpenMD::Torsion::getPotential ( )

inline

Definition at line 123 of file Torsion.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.

getTorsionType()

TorsionType * OpenMD::Torsion::getTorsionType ( )

inline

Definition at line 133 of file Torsion.hpp.

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::Torsion::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 Torsion.hpp.

References OpenMD::cross(), OpenMD::dot(), OpenMD::Vector< Real, Dim >::length(), and OpenMD::Vector< Real, Dim >::normalize().

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::Torsion::setName ( const std::string & name )

inlinevirtual

Sets the name of this torsion for selections.

Reimplemented from OpenMD::ShortRangeInteraction.

Definition at line 137 of file Torsion.hpp.

Member Data Documentation

name_

std::string OpenMD::Torsion::name_

protected

Definition at line 143 of file Torsion.hpp.

potential_

RealType OpenMD::Torsion::potential_

protected

Definition at line 145 of file Torsion.hpp.

torsionType_

TorsionType* OpenMD::Torsion::torsionType_

protected

Definition at line 142 of file Torsion.hpp.

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

• primitives/Torsion.hpp
• primitives/Torsion.cpp