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

#include <SHAPES.hpp>

Inheritance diagram for OpenMD::SHAPES:
OpenMD::VanDerWaalsInteraction OpenMD::NonBondedInteraction

Public Member Functions

 SHAPES ()
 
void setForceField (ForceField *ff)
 
void setSimulatedAtomTypes (set< AtomType *> &simtypes)
 
virtual void calcForce (InteractionData &idat)
 
- Public Member Functions inherited from OpenMD::VanDerWaalsInteraction
 VanDerWaalsInteraction ()
 
virtual ~VanDerWaalsInteraction ()
 
virtual InteractionFamily getFamily ()
 
- Public Member Functions inherited from OpenMD::NonBondedInteraction
 NonBondedInteraction ()
 
virtual ~NonBondedInteraction ()
 
virtual int getHash ()=0
 
virtual RealType getSuggestedCutoffRadius (pair< AtomType *, AtomType *> atypes)=0
 
virtual string getName ()=0
 

Private Member Functions

void initialize ()
 
void addShape (ShapeAtomType *atomType)
 
void addLJ (AtomType *atomType)
 
LJParam getLJParam (AtomType *atomType)
 
RealType getLJSigma (AtomType *atomType)
 
RealType getLJEpsilon (AtomType *atomType)
 
RealType getGayBerneCut (int atid)
 

Private Attributes

bool initialized_
 
map< int, ShapeAtomType * > ShapesMap
 
map< int, AtomType * > LJMap
 
ForceFieldforceField_
 
set< AtomType * > simTypes_
 
int lMax_
 
int mMax_
 

Detailed Description

Definition at line 54 of file SHAPES.hpp.

Constructor & Destructor Documentation

◆ SHAPES()

OpenMD::SHAPES::SHAPES ( )

Definition at line 54 of file SHAPES.cpp.

Member Function Documentation

◆ addLJ()

void OpenMD::SHAPES::addLJ ( AtomType atomType)
private

◆ addShape()

void OpenMD::SHAPES::addShape ( ShapeAtomType atomType)
private

◆ calcForce()

◆ getGayBerneCut()

RealType OpenMD::SHAPES::getGayBerneCut ( int  atid)
private

◆ getLJEpsilon()

RealType OpenMD::SHAPES::getLJEpsilon ( AtomType atomType)
private

Definition at line 154 of file SHAPES.cpp.

◆ getLJParam()

◆ getLJSigma()

RealType OpenMD::SHAPES::getLJSigma ( AtomType atomType)
private

Definition at line 158 of file SHAPES.cpp.

◆ initialize()

◆ setForceField()

void OpenMD::SHAPES::setForceField ( ForceField ff)
inline

Definition at line 58 of file SHAPES.hpp.

◆ setSimulatedAtomTypes()

void OpenMD::SHAPES::setSimulatedAtomTypes ( set< AtomType *> &  simtypes)
inline

Definition at line 59 of file SHAPES.hpp.

Member Data Documentation

◆ forceField_

ForceField* OpenMD::SHAPES::forceField_
private

Definition at line 75 of file SHAPES.hpp.

◆ initialized_

bool OpenMD::SHAPES::initialized_
private

Definition at line 71 of file SHAPES.hpp.

◆ LJMap

map<int, AtomType*> OpenMD::SHAPES::LJMap
private

Definition at line 73 of file SHAPES.hpp.

◆ lMax_

int OpenMD::SHAPES::lMax_
private

Definition at line 78 of file SHAPES.hpp.

◆ mMax_

int OpenMD::SHAPES::mMax_
private

Definition at line 79 of file SHAPES.hpp.

◆ ShapesMap

map<int, ShapeAtomType*> OpenMD::SHAPES::ShapesMap
private

Definition at line 72 of file SHAPES.hpp.

◆ simTypes_

set<AtomType*> OpenMD::SHAPES::simTypes_
private

Definition at line 76 of file SHAPES.hpp.


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