OpenMD 3.1
Molecular Dynamics in the Open
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Public Member Functions | List of all members
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 75 of file InteractionManager.hpp.

Constructor & Destructor Documentation

◆ InteractionManager()

OpenMD::InteractionManager::InteractionManager ( )

Definition at line 56 of file InteractionManager.cpp.

Member Function Documentation

◆ doPair()

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

Definition at line 535 of file InteractionManager.cpp.

◆ doPreForce()

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

Definition at line 515 of file InteractionManager.cpp.

◆ doPrePair()

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

Definition at line 492 of file InteractionManager.cpp.

◆ doReciprocalSpaceSum()

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

Definition at line 601 of file InteractionManager.cpp.

◆ doSelfCorrection()

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

Definition at line 574 of file InteractionManager.cpp.

◆ doSurfaceTerm()

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

Definition at line 595 of file InteractionManager.cpp.

◆ getSuggestedCutoffRadius() [1/2]

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

Definition at line 622 of file InteractionManager.cpp.

◆ getSuggestedCutoffRadius() [2/2]

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

Definition at line 606 of file InteractionManager.cpp.

◆ initialize()

void OpenMD::InteractionManager::initialize ( )

Definition at line 72 of file InteractionManager.cpp.

◆ setCutoffRadius()

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

Definition at line 487 of file InteractionManager.cpp.

◆ setSimInfo()

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

Definition at line 79 of file InteractionManager.hpp.

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