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

#include <MAW.hpp>

Inheritance diagram for OpenMD::MAW:
OpenMD::VanDerWaalsInteraction OpenMD::NonBondedInteraction

Public Member Functions

 MAW ()
 
void setForceField (ForceField *ff)
 
void setSimulatedAtomTypes (set< AtomType *> &simtypes)
 
void addExplicitInteraction (AtomType *atype1, AtomType *atype2, RealType De, RealType beta, RealType Re, RealType ca1, RealType cb1)
 
virtual void calcForce (InteractionData &idat)
 
virtual string getName ()
 
virtual int getHash ()
 
virtual RealType getSuggestedCutoffRadius (pair< AtomType *, AtomType *> atypes)
 
- Public Member Functions inherited from OpenMD::VanDerWaalsInteraction
 VanDerWaalsInteraction ()
 
virtual ~VanDerWaalsInteraction ()
 
virtual InteractionFamily getFamily ()
 
- Public Member Functions inherited from OpenMD::NonBondedInteraction
 NonBondedInteraction ()
 
virtual ~NonBondedInteraction ()
 

Private Member Functions

void initialize ()
 

Private Attributes

bool initialized_
 
set< int > MAWtypes
 
vector< int > MAWtids
 
vector< vector< MAWInteractionData > > MixingMap
 
ForceFieldforceField_
 
set< AtomType * > simTypes_
 
string name_
 

Detailed Description

Definition at line 64 of file MAW.hpp.

Constructor & Destructor Documentation

◆ MAW()

OpenMD::MAW::MAW ( )

Definition at line 54 of file MAW.cpp.

Member Function Documentation

◆ addExplicitInteraction()

void OpenMD::MAW::addExplicitInteraction ( AtomType atype1,
AtomType atype2,
RealType  De,
RealType  beta,
RealType  Re,
RealType  ca1,
RealType  cb1 
)

◆ calcForce()

◆ getHash()

virtual int OpenMD::MAW::getHash ( )
inlinevirtual

Implements OpenMD::NonBondedInteraction.

Definition at line 73 of file MAW.hpp.

References OpenMD::MAW_INTERACTION.

◆ getName()

virtual string OpenMD::MAW::getName ( )
inlinevirtual

Implements OpenMD::NonBondedInteraction.

Definition at line 72 of file MAW.hpp.

◆ getSuggestedCutoffRadius()

RealType OpenMD::MAW::getSuggestedCutoffRadius ( pair< AtomType *, AtomType *>  atypes)
virtual

◆ initialize()

◆ setForceField()

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

Definition at line 68 of file MAW.hpp.

Referenced by OpenMD::InteractionManager::initialize().

◆ setSimulatedAtomTypes()

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

Definition at line 69 of file MAW.hpp.

Referenced by OpenMD::InteractionManager::initialize().

Member Data Documentation

◆ forceField_

ForceField* OpenMD::MAW::forceField_
private

Definition at line 83 of file MAW.hpp.

Referenced by initialize().

◆ initialized_

bool OpenMD::MAW::initialized_
private

Definition at line 78 of file MAW.hpp.

Referenced by calcForce(), getSuggestedCutoffRadius(), and initialize().

◆ MAWtids

vector<int> OpenMD::MAW::MAWtids
private

The mapping from AtomType ident -> MAW type ident

Definition at line 80 of file MAW.hpp.

Referenced by addExplicitInteraction(), calcForce(), getSuggestedCutoffRadius(), and initialize().

◆ MAWtypes

set<int> OpenMD::MAW::MAWtypes
private

The set of AtomType idents that are MAW types

Definition at line 79 of file MAW.hpp.

Referenced by addExplicitInteraction(), and initialize().

◆ MixingMap

vector<vector<MAWInteractionData> > OpenMD::MAW::MixingMap
private

The mixing parameters between two Morse types

Definition at line 81 of file MAW.hpp.

Referenced by addExplicitInteraction(), calcForce(), getSuggestedCutoffRadius(), and initialize().

◆ name_

string OpenMD::MAW::name_
private

Definition at line 85 of file MAW.hpp.

◆ simTypes_

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

Definition at line 84 of file MAW.hpp.


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