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

#include <GB.hpp>

Inheritance diagram for OpenMD::GB:
OpenMD::VanDerWaalsInteraction OpenMD::NonBondedInteraction

Public Member Functions

 GB ()
 
void setForceField (ForceField *ff)
 
void setSimulatedAtomTypes (set< AtomType *> &simtypes)
 
void addType (AtomType *atomType)
 
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_
 
string name_
 
set< int > GBtypes
 
vector< int > GBtids
 
vector< vector< GBInteractionData > > MixingMap
 
int nGB_
 
ForceFieldforceField_
 
set< AtomType * > simTypes_
 
RealType mu_
 
RealType nu_
 

Detailed Description

Definition at line 67 of file GB.hpp.

Constructor & Destructor Documentation

◆ GB()

OpenMD::GB::GB ( )

Definition at line 91 of file GB.cpp.

Member Function Documentation

◆ addType()

◆ calcForce()

◆ getHash()

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

Implements OpenMD::NonBondedInteraction.

Definition at line 76 of file GB.hpp.

References OpenMD::GB_INTERACTION.

◆ getName()

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

Implements OpenMD::NonBondedInteraction.

Definition at line 75 of file GB.hpp.

◆ getSuggestedCutoffRadius()

◆ initialize()

void OpenMD::GB::initialize ( )
private

◆ setForceField()

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

Definition at line 71 of file GB.hpp.

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

◆ setSimulatedAtomTypes()

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

Definition at line 72 of file GB.hpp.

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

Member Data Documentation

◆ forceField_

ForceField* OpenMD::GB::forceField_
private

Definition at line 90 of file GB.hpp.

Referenced by addType(), and initialize().

◆ GBtids

vector<int> OpenMD::GB::GBtids
private

The mapping from AtomType ident -> GB type ident

Definition at line 85 of file GB.hpp.

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

◆ GBtypes

set<int> OpenMD::GB::GBtypes
private

The set of AtomType idents that are GB types

Definition at line 84 of file GB.hpp.

Referenced by addType(), and initialize().

◆ initialized_

bool OpenMD::GB::initialized_
private

Definition at line 82 of file GB.hpp.

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

◆ MixingMap

vector<vector<GBInteractionData> > OpenMD::GB::MixingMap
private

The mixing parameters between two GB types

Definition at line 86 of file GB.hpp.

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

◆ mu_

RealType OpenMD::GB::mu_
private

Definition at line 92 of file GB.hpp.

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

◆ name_

string OpenMD::GB::name_
private

Definition at line 83 of file GB.hpp.

◆ nGB_

int OpenMD::GB::nGB_
private

Definition at line 88 of file GB.hpp.

Referenced by addType(), and initialize().

◆ nu_

RealType OpenMD::GB::nu_
private

Definition at line 93 of file GB.hpp.

Referenced by calcForce(), and initialize().

◆ simTypes_

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

Definition at line 91 of file GB.hpp.

Referenced by initialize().


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