OpenMD 3.2
Molecular Dynamics in the Open
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OpenMD::InteractionManager Class Reference

InteractionManager is responsible for keeping track of the non-bonded interactions (C++). More...

#include <InteractionManager.hpp>

Public Member Functions

void setSimInfo (SimInfo *info)
void initialize ()
void doPrePair (InteractionData &idat)
void doPreForce (SelfData &sdat)
void doPair (InteractionData &idat)
void doSkipCorrection (InteractionData &idat)
void doSelfCorrection (SelfData &sdat)
void doSurfaceTerm (bool slabGeometry, int axis, RealType &surfacePot)
void doReciprocalSpaceSum (RealType &recipPot)
void setCutoffRadius (RealType rCut)
RealType getSuggestedCutoffRadius (int *atid1)
RealType getSuggestedCutoffRadius (AtomType *atype)

Detailed Description

InteractionManager is responsible for keeping track of the non-bonded interactions (C++).

Definition at line 78 of file InteractionManager.hpp.

Constructor & Destructor Documentation

◆ InteractionManager()

OpenMD::InteractionManager::InteractionManager ( )

Definition at line 59 of file InteractionManager.cpp.

Member Function Documentation

◆ doPair()

void OpenMD::InteractionManager::doPair ( InteractionData & idat)

Definition at line 538 of file InteractionManager.cpp.

◆ doPreForce()

void OpenMD::InteractionManager::doPreForce ( SelfData & sdat)

Definition at line 518 of file InteractionManager.cpp.

◆ doPrePair()

void OpenMD::InteractionManager::doPrePair ( InteractionData & idat)

Definition at line 495 of file InteractionManager.cpp.

◆ doReciprocalSpaceSum()

void OpenMD::InteractionManager::doReciprocalSpaceSum ( RealType & recipPot)

Definition at line 604 of file InteractionManager.cpp.

◆ doSelfCorrection()

void OpenMD::InteractionManager::doSelfCorrection ( SelfData & sdat)

Definition at line 577 of file InteractionManager.cpp.

◆ doSurfaceTerm()

void OpenMD::InteractionManager::doSurfaceTerm ( bool slabGeometry,
int axis,
RealType & surfacePot )

Definition at line 598 of file InteractionManager.cpp.

◆ getSuggestedCutoffRadius() [1/2]

RealType OpenMD::InteractionManager::getSuggestedCutoffRadius ( AtomType * atype)

Definition at line 625 of file InteractionManager.cpp.

◆ getSuggestedCutoffRadius() [2/2]

RealType OpenMD::InteractionManager::getSuggestedCutoffRadius ( int * atid1)

Definition at line 609 of file InteractionManager.cpp.

◆ initialize()

void OpenMD::InteractionManager::initialize ( )

Definition at line 75 of file InteractionManager.cpp.

◆ setCutoffRadius()

void OpenMD::InteractionManager::setCutoffRadius ( RealType rCut)

Definition at line 490 of file InteractionManager.cpp.

◆ setSimInfo()

void OpenMD::InteractionManager::setSimInfo ( SimInfo * info)
inline

Definition at line 82 of file InteractionManager.hpp.

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