OpenMD 3.0
Molecular Dynamics in the Open
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OpenMD::MieInteractionType Class Reference

MieInteractionType is one of the basic interaction types. More...

#include <MieInteractionType.hpp>

+ Inheritance diagram for OpenMD::MieInteractionType:

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
void setLennardJones ()
 
bool isLennardJones ()
 
void setMorse ()
 
bool isMorse ()
 
void setMAW ()
 
bool isMAW ()
 
void setEAMTable ()
 
bool isEAMTable ()
 
void setEAMZhou ()
 
bool isEAMZhou ()
 
void setEAMOxides ()
 
bool isEAMOxides ()
 
bool isSC ()
 
void setSC ()
 
bool isMetal ()
 
void setRepulsivePower ()
 
bool isRepulsivePower ()
 
void setMie ()
 
bool isMie ()
 
void setBuckingham ()
 
bool isBuckingham ()
 
void setInversePowerSeries ()
 
bool isInversePowerSeries ()
 
void setAtomTypes (std::pair< AtomType *, AtomType * > ats)
 
std::pair< AtomType *, AtomType * > getAtomTypes ()
 
void addProperty (std::shared_ptr< GenericData > genData)
 Adds property into property map.
 
void removeProperty (const std::string &propName)
 Removes property from PropertyMap by name.
 
std::vector< std::string > getPropertyNames ()
 Returns all names of properties.
 
std::vector< std::shared_ptr< GenericData > > getProperties ()
 Returns all of the properties in PropertyMap.
 
std::shared_ptr< GenericDatagetPropertyByName (const std::string &propName)
 Returns property.
 

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 59 of file MieInteractionType.hpp.

Constructor & Destructor Documentation

◆ MieInteractionType()

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

Definition at line 61 of file MieInteractionType.hpp.

Member Function Documentation

◆ getEpsilon()

RealType OpenMD::MieInteractionType::getEpsilon ( )
inline

Definition at line 72 of file MieInteractionType.hpp.

◆ getMatt()

int OpenMD::MieInteractionType::getMatt ( )
inline

Definition at line 75 of file MieInteractionType.hpp.

◆ getNrep()

int OpenMD::MieInteractionType::getNrep ( )
inline

Definition at line 74 of file MieInteractionType.hpp.

◆ getSigma()

RealType OpenMD::MieInteractionType::getSigma ( )
inline

Definition at line 70 of file MieInteractionType.hpp.


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