OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::CutoffGroup Class Reference

#include <CutoffGroup.hpp>

Public Member Functions

 CutoffGroup ()
 
void setSnapshotManager (SnapshotManager *sman)
 
void addAtom (Atom *atom)
 
AtombeginAtom (std::vector< Atom *>::iterator &i)
 
AtomnextAtom (std::vector< Atom *>::iterator &i)
 
std::vector< Atom * > getAtoms ()
 
RealType getMass ()
 
void updateCOM ()
 
Vector3d getPos ()
 
Vector3d getVel ()
 
int getNumAtom ()
 
int getGlobalIndex ()
 
void setGlobalIndex (int id)
 
int getLocalIndex ()
 
void setLocalIndex (int index)
 

Private Attributes

std::vector< Atom * > cutoffAtomList
 
bool haveTotalMass
 
RealType totalMass
 
int globalIndex
 
int localIndex_
 
DataStoragePointer storage_
 
SnapshotManagersnapshotMan_
 

Detailed Description

Definition at line 51 of file CutoffGroup.hpp.

Constructor & Destructor Documentation

◆ CutoffGroup()

OpenMD::CutoffGroup::CutoffGroup ( )
inline

Definition at line 54 of file CutoffGroup.hpp.

References OpenMD::Snapshot::cgData, haveTotalMass, storage_, and totalMass.

Member Function Documentation

◆ addAtom()

void OpenMD::CutoffGroup::addAtom ( Atom atom)
inline

Definition at line 69 of file CutoffGroup.hpp.

References cutoffAtomList.

Referenced by OpenMD::MoleculeCreator::createCutoffGroup().

◆ beginAtom()

Atom* OpenMD::CutoffGroup::beginAtom ( std::vector< Atom *>::iterator &  i)
inline

◆ getAtoms()

std::vector<Atom*> OpenMD::CutoffGroup::getAtoms ( )
inline

Definition at line 83 of file CutoffGroup.hpp.

References cutoffAtomList.

◆ getGlobalIndex()

int OpenMD::CutoffGroup::getGlobalIndex ( )
inline

◆ getLocalIndex()

int OpenMD::CutoffGroup::getLocalIndex ( )
inline

Returns the local index of this cutoffGroup

Returns
the local index of this cutoffGroup

Definition at line 152 of file CutoffGroup.hpp.

References localIndex_.

◆ getMass()

RealType OpenMD::CutoffGroup::getMass ( )
inline

Definition at line 84 of file CutoffGroup.hpp.

References beginAtom(), haveTotalMass, nextAtom(), and totalMass.

Referenced by OpenMD::SimInfo::prepareTopology(), and updateCOM().

◆ getNumAtom()

int OpenMD::CutoffGroup::getNumAtom ( )
inline

Definition at line 136 of file CutoffGroup.hpp.

References cutoffAtomList.

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

◆ getPos()

Vector3d OpenMD::CutoffGroup::getPos ( )
inline

◆ getVel()

Vector3d OpenMD::CutoffGroup::getVel ( )
inline

◆ nextAtom()

Atom* OpenMD::CutoffGroup::nextAtom ( std::vector< Atom *>::iterator &  i)
inline

◆ setGlobalIndex()

void OpenMD::CutoffGroup::setGlobalIndex ( int  id)
inline

Definition at line 144 of file CutoffGroup.hpp.

References globalIndex.

Referenced by OpenMD::SimCreator::setGlobalIndex().

◆ setLocalIndex()

void OpenMD::CutoffGroup::setLocalIndex ( int  index)
inline

Sets the local index of this cutoffGroup

Parameters
indexnew index to be set

Definition at line 160 of file CutoffGroup.hpp.

References localIndex_.

Referenced by OpenMD::MoleculeCreator::createCutoffGroup().

◆ setSnapshotManager()

void OpenMD::CutoffGroup::setSnapshotManager ( SnapshotManager sman)
inline

Sets the Snapshot Manager of this cutoffGroup

Definition at line 64 of file CutoffGroup.hpp.

References snapshotMan_.

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

◆ updateCOM()

Member Data Documentation

◆ cutoffAtomList

std::vector<Atom *> OpenMD::CutoffGroup::cutoffAtomList
private

Definition at line 166 of file CutoffGroup.hpp.

Referenced by addAtom(), beginAtom(), getAtoms(), getNumAtom(), nextAtom(), and updateCOM().

◆ globalIndex

int OpenMD::CutoffGroup::globalIndex
private

Definition at line 169 of file CutoffGroup.hpp.

Referenced by getGlobalIndex(), and setGlobalIndex().

◆ haveTotalMass

bool OpenMD::CutoffGroup::haveTotalMass
private

Definition at line 167 of file CutoffGroup.hpp.

Referenced by CutoffGroup(), and getMass().

◆ localIndex_

int OpenMD::CutoffGroup::localIndex_
private

Definition at line 171 of file CutoffGroup.hpp.

Referenced by getLocalIndex(), getPos(), getVel(), setLocalIndex(), and updateCOM().

◆ snapshotMan_

SnapshotManager* OpenMD::CutoffGroup::snapshotMan_
private

Definition at line 173 of file CutoffGroup.hpp.

Referenced by getPos(), getVel(), setSnapshotManager(), and updateCOM().

◆ storage_

DataStoragePointer OpenMD::CutoffGroup::storage_
private

Definition at line 172 of file CutoffGroup.hpp.

Referenced by CutoffGroup(), getPos(), getVel(), and updateCOM().

◆ totalMass

RealType OpenMD::CutoffGroup::totalMass
private

Definition at line 168 of file CutoffGroup.hpp.

Referenced by CutoffGroup(), getMass(), and updateCOM().


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