A ShortRangeInteraction holds some bookeeping data for bonded interactions (e.g. More...

#include <ShortRangeInteraction.hpp>

Inheritance diagram for OpenMD::ShortRangeInteraction:

Public Member Functions
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::string	getName ()=0
	Returns the name of this ShortRangeInteraction.
virtual void	setName (const std::string &)
	Sets the name of this ShortRangeInteraction.
virtual void	accept (BaseVisitor *v)=0
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.
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
	ShortRangeInteraction (const ShortRangeInteraction &sri)
ShortRangeInteraction &	operator= (const ShortRangeInteraction &sri)

Protected Attributes
SnapshotManager *	snapshotMan_
std::vector< Atom * >	atoms_
int	globalIndex_
int	localIndex_

Detailed Description

A ShortRangeInteraction holds some bookeeping data for bonded interactions (e.g.

Bonds, Bends, Torsions, Inversions).

Definition at line 69 of file ShortRangeInteraction.hpp.

Constructor & Destructor Documentation

◆ ~ShortRangeInteraction()

OpenMD::ShortRangeInteraction::~ShortRangeInteraction ( )

virtual

Definition at line 57 of file ShortRangeInteraction.cpp.

◆ ShortRangeInteraction()

OpenMD::ShortRangeInteraction::ShortRangeInteraction ( )

protected

Definition at line 54 of file ShortRangeInteraction.cpp.

Member Function Documentation

◆ accept()

virtual void OpenMD::ShortRangeInteraction::accept ( BaseVisitor * v )

pure virtual

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

Implemented in OpenMD::Bend, OpenMD::Bond, OpenMD::Inversion, and OpenMD::Torsion.

◆ addProperty()

void OpenMD::ShortRangeInteraction::addProperty ( std::shared_ptr< GenericData > genData )

Adds property into property map.

Parameters

genData GenericData to be added into PropertyMap

Definition at line 69 of file ShortRangeInteraction.cpp.

References addProperty().

Referenced by addProperty().

◆ getAtoms()

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

inlinevirtual

Definition at line 141 of file ShortRangeInteraction.hpp.

◆ getGlobalIndex()

int OpenMD::ShortRangeInteraction::getGlobalIndex ( )

inline

Returns the global index of this ShortRangeInteraction.

Returns: the global index of this ShortRangeInteraction

Definition at line 77 of file ShortRangeInteraction.hpp.

◆ getLocalIndex()

int OpenMD::ShortRangeInteraction::getLocalIndex ( )

inline

Returns the local index of this ShortRangeInteraction.

Returns: the local index of this ShortRangeInteraction

Definition at line 89 of file ShortRangeInteraction.hpp.

◆ getName()

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

pure virtual

Returns the name of this ShortRangeInteraction.

Implemented in OpenMD::Bend, OpenMD::Bond, OpenMD::Inversion, and OpenMD::Torsion.

◆ getPrevValue()

RealType OpenMD::ShortRangeInteraction::getPrevValue ( )

virtual

Returns the previous value of this ShortRangeInteraction.

Returns: the value of this ShortRangeInteraction

Reimplemented in OpenMD::Bend, OpenMD::Bond, OpenMD::Inversion, and OpenMD::Torsion.

Definition at line 64 of file ShortRangeInteraction.cpp.

References getPrevValue(), and getValue().

Referenced by getPrevValue().

◆ getProperties()

std::vector< std::shared_ptr< GenericData > > OpenMD::ShortRangeInteraction::getProperties ( )

Returns all of the properties in PropertyMap.

Returns: all of the properties in PropertyMap

Definition at line 83 of file ShortRangeInteraction.cpp.

References getProperties().

Referenced by getProperties().

◆ getPropertyByName()

std::shared_ptr< GenericData > OpenMD::ShortRangeInteraction::getPropertyByName ( const std::string & propName )

Returns property.

Parameters

propName name of property

Returns: a pointer point to property with propName. If no property named propName exists, return NULL

Definition at line 87 of file ShortRangeInteraction.cpp.

References getPropertyByName().

Referenced by getPropertyByName().

◆ getPropertyNames()

std::vector< std::string > OpenMD::ShortRangeInteraction::getPropertyNames ( )

Returns all names of properties.

Returns: all names of properties

Definition at line 78 of file ShortRangeInteraction.cpp.

References getPropertyNames().

Referenced by getPropertyNames().

◆ getValue() [1/2]

RealType OpenMD::ShortRangeInteraction::getValue ( )

virtual

Returns the current value of this ShortRangeInteraction.

Returns: the current value of this ShortRangeInteraction

Reimplemented in OpenMD::Bend, OpenMD::Bond, OpenMD::Inversion, and OpenMD::Torsion.

Definition at line 59 of file ShortRangeInteraction.cpp.

References getValue().

Referenced by getPrevValue(), and getValue().

◆ getValue() [2/2]

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

pure virtual

Returns the value of this ShortRangeInteraction in specified snapshot.

Returns: the value of this ShortRangeInteraction

Parameters

snapshotNo

Implemented in OpenMD::Bend, OpenMD::Bond, OpenMD::Inversion, and OpenMD::Torsion.

◆ removeProperty()

void OpenMD::ShortRangeInteraction::removeProperty ( const std::string & propName )

Removes property from PropertyMap by name.

Parameters

propName the name of property to be removed

Definition at line 74 of file ShortRangeInteraction.cpp.

References removeProperty().

Referenced by removeProperty().

◆ setGlobalIndex()

void OpenMD::ShortRangeInteraction::setGlobalIndex ( int index )

inline

Sets the global index of this ShortRangeInteraction.

Parameters

index new global index to be set

Definition at line 83 of file ShortRangeInteraction.hpp.

◆ setLocalIndex()

void OpenMD::ShortRangeInteraction::setLocalIndex ( int index )

inline

Sets the local index of this ShortRangeInteraction.

Parameters

index new index to be set

Definition at line 95 of file ShortRangeInteraction.hpp.

◆ setName()

virtual void OpenMD::ShortRangeInteraction::setName ( const std::string & )

inlinevirtual

Sets the name of this ShortRangeInteraction.

Reimplemented in OpenMD::Bend, OpenMD::Bond, OpenMD::Inversion, and OpenMD::Torsion.

Definition at line 106 of file ShortRangeInteraction.hpp.

◆ setSnapshotManager()

void OpenMD::ShortRangeInteraction::setSnapshotManager ( SnapshotManager * sman )

inline

Sets the Snapshot Manager of this ShortRangeInteraction.

Definition at line 100 of file ShortRangeInteraction.hpp.

Referenced by OpenMD::SimInfo::setSnapshotManager().

Member Data Documentation

◆ atoms_

std::vector<Atom*> OpenMD::ShortRangeInteraction::atoms_

protected

Definition at line 181 of file ShortRangeInteraction.hpp.

◆ globalIndex_

int OpenMD::ShortRangeInteraction::globalIndex_

protected

Definition at line 183 of file ShortRangeInteraction.hpp.

◆ localIndex_

int OpenMD::ShortRangeInteraction::localIndex_

protected

Definition at line 184 of file ShortRangeInteraction.hpp.

◆ snapshotMan_

SnapshotManager* OpenMD::ShortRangeInteraction::snapshotMan_

protected

Definition at line 180 of file ShortRangeInteraction.hpp.

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

primitives/ShortRangeInteraction.hpp
primitives/ShortRangeInteraction.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ ~ShortRangeInteraction()

◆ ShortRangeInteraction()

Member Function Documentation

◆ accept()

◆ addProperty()

◆ getAtoms()

◆ getGlobalIndex()

◆ getLocalIndex()

◆ getName()

◆ getPrevValue()

◆ getProperties()

◆ getPropertyByName()

◆ getPropertyNames()

◆ getValue() [1/2]

◆ getValue() [2/2]

◆ removeProperty()

◆ setGlobalIndex()

◆ setLocalIndex()

◆ setName()

◆ setSnapshotManager()

Member Data Documentation

◆ atoms_

◆ globalIndex_

◆ localIndex_

◆ snapshotMan_