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

#include <Morse.hpp>

Inheritance diagram for OpenMD::Morse:
OpenMD::VanDerWaalsInteraction OpenMD::NonBondedInteraction

Public Member Functions

 Morse ()
 
void setForceField (ForceField *ff)
 
void setSimulatedAtomTypes (set< AtomType *> &simtypes)
 
void addExplicitInteraction (AtomType *atype1, AtomType *atype2, RealType De, RealType Re, RealType beta, MorseType mt)
 
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 > Mtypes
 
vector< int > Mtids
 
vector< vector< MorseInteractionData > > MixingMap
 
ForceFieldforceField_
 
set< AtomType * > simTypes_
 
string name_
 

Detailed Description

Definition at line 62 of file Morse.hpp.

Constructor & Destructor Documentation

◆ Morse()

OpenMD::Morse::Morse ( )

Definition at line 55 of file Morse.cpp.

Member Function Documentation

◆ addExplicitInteraction()

void OpenMD::Morse::addExplicitInteraction ( AtomType atype1,
AtomType atype2,
RealType  De,
RealType  Re,
RealType  beta,
MorseType  mt 
)

◆ calcForce()

◆ getHash()

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

Implements OpenMD::NonBondedInteraction.

Definition at line 71 of file Morse.hpp.

References OpenMD::MORSE_INTERACTION.

◆ getName()

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

Implements OpenMD::NonBondedInteraction.

Definition at line 70 of file Morse.hpp.

◆ getSuggestedCutoffRadius()

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

◆ initialize()

◆ setForceField()

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

Definition at line 66 of file Morse.hpp.

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

◆ setSimulatedAtomTypes()

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

Definition at line 67 of file Morse.hpp.

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

Member Data Documentation

◆ forceField_

ForceField* OpenMD::Morse::forceField_
private

Definition at line 82 of file Morse.hpp.

Referenced by initialize().

◆ initialized_

bool OpenMD::Morse::initialized_
private

Definition at line 76 of file Morse.hpp.

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

◆ MixingMap

vector<vector<MorseInteractionData> > OpenMD::Morse::MixingMap
private

The mixing parameters between two Morse types

Definition at line 79 of file Morse.hpp.

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

◆ Mtids

vector<int> OpenMD::Morse::Mtids
private

The mapping from AtomType ident -> Morse type ident

Definition at line 78 of file Morse.hpp.

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

◆ Mtypes

set<int> OpenMD::Morse::Mtypes
private

The set of AtomType idents that are Morse types

Definition at line 77 of file Morse.hpp.

Referenced by addExplicitInteraction(), and initialize().

◆ name_

string OpenMD::Morse::name_
private

Definition at line 84 of file Morse.hpp.

◆ simTypes_

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

Definition at line 83 of file Morse.hpp.


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