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

#include <MieInteractionType.hpp>

Inheritance diagram for OpenMD::MieInteractionType:
OpenMD::NonBondedInteractionType

Public Member Functions

 MieInteractionType (RealType mySigma, RealType myEpsilon, int myNrep, int myMatt)
 
RealType getSigma ()
 
RealType getEpsilon ()
 
int getNrep ()
 
int getMatt ()
 
- Public Member Functions inherited from OpenMD::NonBondedInteractionType
 NonBondedInteractionType ()
 
virtual ~NonBondedInteractionType ()
 
void setLennardJones ()
 
bool isLennardJones ()
 
void setMorse ()
 
bool isMorse ()
 
void setMAW ()
 
bool isMAW ()
 
void setEAMTable ()
 
bool isEAMTable ()
 
void setEAMZhou ()
 
bool isEAMZhou ()
 
bool isSC ()
 
void setSC ()
 
bool isMetal ()
 
void setRepulsivePower ()
 
bool isRepulsivePower ()
 
void setMie ()
 
bool isMie ()
 
void setBuckingham ()
 
bool isBuckingham ()
 
void setAtomTypes (std::pair< AtomType *, AtomType *> ats)
 
std::pair< AtomType *, AtomType * > getAtomTypes ()
 
void addProperty (GenericData *genData)
 
void removeProperty (const std::string &propName)
 
void clearProperties ()
 
std::vector< std::string > getPropertyNames ()
 
std::vector< GenericData * > getProperties ()
 
GenericDatagetPropertyByName (const std::string &propName)
 

Private Attributes

RealType sigma
 
RealType epsilon
 
int nRep
 
int mAtt
 

Additional Inherited Members

- Protected Attributes inherited from OpenMD::NonBondedInteractionType
NonBondedInteractionTypeProperties nbitp
 
std::pair< AtomType *, AtomType * > atomTypes_
 

Detailed Description

MieInteractionType is one of the basic interaction types.

\[ V = \left(\frac{n}{n-m}\right) \left(\frac{n}{m}\right)^{m/(n-m)} \epsilon \left[\left( \frac{\sigma}{r} \right)^{n} - \left( \frac{\sigma}{r} \right)^{m}\right] \]

Definition at line 55 of file MieInteractionType.hpp.

Constructor & Destructor Documentation

◆ MieInteractionType()

OpenMD::MieInteractionType::MieInteractionType ( RealType  mySigma,
RealType  myEpsilon,
int  myNrep,
int  myMatt 
)
inline

Member Function Documentation

◆ getEpsilon()

RealType OpenMD::MieInteractionType::getEpsilon ( )
inline

Definition at line 71 of file MieInteractionType.hpp.

References epsilon.

Referenced by OpenMD::InteractionManager::initialize(), and OpenMD::Mie::initialize().

◆ getMatt()

int OpenMD::MieInteractionType::getMatt ( )
inline

Definition at line 78 of file MieInteractionType.hpp.

References mAtt.

Referenced by OpenMD::InteractionManager::initialize(), and OpenMD::Mie::initialize().

◆ getNrep()

int OpenMD::MieInteractionType::getNrep ( )
inline

Definition at line 75 of file MieInteractionType.hpp.

References nRep.

Referenced by OpenMD::InteractionManager::initialize(), and OpenMD::Mie::initialize().

◆ getSigma()

RealType OpenMD::MieInteractionType::getSigma ( )
inline

Definition at line 67 of file MieInteractionType.hpp.

References sigma.

Referenced by OpenMD::InteractionManager::initialize(), and OpenMD::Mie::initialize().

Member Data Documentation

◆ epsilon

RealType OpenMD::MieInteractionType::epsilon
private

Definition at line 84 of file MieInteractionType.hpp.

Referenced by getEpsilon(), and MieInteractionType().

◆ mAtt

int OpenMD::MieInteractionType::mAtt
private

Definition at line 86 of file MieInteractionType.hpp.

Referenced by getMatt(), and MieInteractionType().

◆ nRep

int OpenMD::MieInteractionType::nRep
private

Definition at line 85 of file MieInteractionType.hpp.

Referenced by getNrep(), and MieInteractionType().

◆ sigma

RealType OpenMD::MieInteractionType::sigma
private

Definition at line 83 of file MieInteractionType.hpp.

Referenced by getSigma(), and MieInteractionType().


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