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

#include <Mie.hpp>

Inheritance diagram for OpenMD::Mie:
OpenMD::VanDerWaalsInteraction OpenMD::NonBondedInteraction

Public Member Functions

 Mie ()
 
void setForceField (ForceField *ff)
 
void setSimulatedAtomTypes (set< AtomType *> &simtypes)
 
void addExplicitInteraction (AtomType *atype1, AtomType *atype2, RealType sigma, RealType epsilon, int nRep, int mAtt)
 
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 ()
 
void getMieFunc (const RealType &r, int &n, int &m, RealType &pot, RealType &deriv)
 

Private Attributes

bool initialized_
 
set< int > MieTypes
 
vector< int > MieTids
 
vector< vector< MieInteractionData > > MixingMap
 
ForceFieldforceField_
 
set< AtomType * > simTypes_
 
string name_
 

Detailed Description

Definition at line 63 of file Mie.hpp.

Constructor & Destructor Documentation

◆ Mie()

OpenMD::Mie::Mie ( )

Definition at line 55 of file Mie.cpp.

Member Function Documentation

◆ addExplicitInteraction()

◆ calcForce()

◆ getHash()

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

Implements OpenMD::NonBondedInteraction.

Definition at line 72 of file Mie.hpp.

References OpenMD::MIE_INTERACTION.

◆ getMieFunc()

void OpenMD::Mie::getMieFunc ( const RealType &  r,
int &  n,
int &  m,
RealType &  pot,
RealType &  deriv 
)
private

Definition at line 216 of file Mie.cpp.

Referenced by calcForce().

◆ getName()

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

Implements OpenMD::NonBondedInteraction.

Definition at line 71 of file Mie.hpp.

◆ getSuggestedCutoffRadius()

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

◆ initialize()

◆ setForceField()

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

Definition at line 67 of file Mie.hpp.

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

◆ setSimulatedAtomTypes()

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

Definition at line 68 of file Mie.hpp.

References OpenMD::epsilon.

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

Member Data Documentation

◆ forceField_

ForceField* OpenMD::Mie::forceField_
private

Definition at line 88 of file Mie.hpp.

Referenced by initialize().

◆ initialized_

bool OpenMD::Mie::initialized_
private

Definition at line 79 of file Mie.hpp.

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

◆ MieTids

vector<int> OpenMD::Mie::MieTids
private

The mapping from AtomType ident -> Mie type ident

Definition at line 82 of file Mie.hpp.

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

◆ MieTypes

set<int> OpenMD::Mie::MieTypes
private

The set of AtomType idents that are Mie types

Definition at line 81 of file Mie.hpp.

Referenced by addExplicitInteraction(), and initialize().

◆ MixingMap

vector<vector<MieInteractionData> > OpenMD::Mie::MixingMap
private

The mixing parameters between two Mie types

Definition at line 83 of file Mie.hpp.

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

◆ name_

string OpenMD::Mie::name_
private

Definition at line 90 of file Mie.hpp.

◆ simTypes_

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

Definition at line 89 of file Mie.hpp.


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