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

#include <MorseInteractionType.hpp>

Inheritance diagram for OpenMD::MorseInteractionType:
OpenMD::NonBondedInteractionType

Public Member Functions

 MorseInteractionType (RealType myD0, RealType myBeta0, RealType myR0, MorseType myType)
 
RealType getD ()
 
RealType getBeta ()
 
RealType getR ()
 
MorseType getInteractionType ()
 
- 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 D0
 
RealType beta0
 
RealType r0
 
MorseType interactionType
 

Additional Inherited Members

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

Detailed Description

MorseInteractionType is one of the basic non-bonded interactions

RepulsiveMorse:

\[ V = D_0 \exp(-2 * \beta_0 (r-r_0)) \]

ShiftedMorse:

\[ V = D_0 \exp(-\beta_0 (r - r_0)) * (\exp(-\beta_0 (r - r_0)) - 2) \]

Definition at line 69 of file MorseInteractionType.hpp.

Constructor & Destructor Documentation

◆ MorseInteractionType()

OpenMD::MorseInteractionType::MorseInteractionType ( RealType  myD0,
RealType  myBeta0,
RealType  myR0,
MorseType  myType 
)
inline

Member Function Documentation

◆ getBeta()

RealType OpenMD::MorseInteractionType::getBeta ( )
inline

Definition at line 86 of file MorseInteractionType.hpp.

References beta0.

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

◆ getD()

RealType OpenMD::MorseInteractionType::getD ( )
inline

Definition at line 82 of file MorseInteractionType.hpp.

References D0.

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

◆ getInteractionType()

MorseType OpenMD::MorseInteractionType::getInteractionType ( )
inline

◆ getR()

RealType OpenMD::MorseInteractionType::getR ( )
inline

Definition at line 90 of file MorseInteractionType.hpp.

References r0.

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

Member Data Documentation

◆ beta0

RealType OpenMD::MorseInteractionType::beta0
private

Definition at line 100 of file MorseInteractionType.hpp.

Referenced by getBeta(), and MorseInteractionType().

◆ D0

RealType OpenMD::MorseInteractionType::D0
private

Definition at line 99 of file MorseInteractionType.hpp.

Referenced by getD(), and MorseInteractionType().

◆ interactionType

MorseType OpenMD::MorseInteractionType::interactionType
private

Definition at line 102 of file MorseInteractionType.hpp.

Referenced by getInteractionType(), and MorseInteractionType().

◆ r0

RealType OpenMD::MorseInteractionType::r0
private

Definition at line 101 of file MorseInteractionType.hpp.

Referenced by getR(), and MorseInteractionType().


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