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

EAMInteractionType is one of the basic metallic interactions for representing the bonding in metallic solids. More...

#include <EAMInteractionType.hpp>

+ Inheritance diagram for OpenMD::EAMInteractionType:

Public Member Functions

 EAMInteractionType (RealType re, RealType alpha, RealType beta, RealType A, RealType B, RealType kappa, RealType lambda)
 
 EAMInteractionType (RealType re, RealType alpha, RealType A, RealType Ci, RealType Cj)
 
int getNr ()
 
RealType getDr ()
 
RealType getRcut ()
 
std::vector< RealType > getPhi ()
 
RealType getRe ()
 
RealType getA ()
 
RealType getB ()
 
RealType getAlpha ()
 
RealType getBeta ()
 
RealType getKappa ()
 
RealType getLambda ()
 
EAMiType getInteractionType ()
 
RealType getCi ()
 
RealType getCj ()
 
- 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

EAMInteractionType is one of the basic metallic interactions for representing the bonding in metallic solids.

The basic functional form has a non-pairwise density functional and a pair potential

\[ V = \sum_{i} F_i \left[\rho_i\right] + \sum_{i,j} \phi_{ij}(r_{ij}) \]

where the functional depends on a radially-decaying electron density,

\[ \rho_i = \sum_{j \neq i} \rho_{j}(r_{ij}) \]

Definition at line 67 of file EAMInteractionType.hpp.

Constructor & Destructor Documentation

◆ EAMInteractionType() [1/2]

OpenMD::EAMInteractionType::EAMInteractionType ( RealType re,
RealType alpha,
RealType beta,
RealType A,
RealType B,
RealType kappa,
RealType lambda )
inline

Definition at line 69 of file EAMInteractionType.hpp.

◆ EAMInteractionType() [2/2]

OpenMD::EAMInteractionType::EAMInteractionType ( RealType re,
RealType alpha,
RealType A,
RealType Ci,
RealType Cj )
inline

Definition at line 82 of file EAMInteractionType.hpp.

Member Function Documentation

◆ getA()

RealType OpenMD::EAMInteractionType::getA ( )
inline

Definition at line 98 of file EAMInteractionType.hpp.

◆ getAlpha()

RealType OpenMD::EAMInteractionType::getAlpha ( )
inline

Definition at line 100 of file EAMInteractionType.hpp.

◆ getB()

RealType OpenMD::EAMInteractionType::getB ( )
inline

Definition at line 99 of file EAMInteractionType.hpp.

◆ getBeta()

RealType OpenMD::EAMInteractionType::getBeta ( )
inline

Definition at line 101 of file EAMInteractionType.hpp.

◆ getCi()

RealType OpenMD::EAMInteractionType::getCi ( )
inline

Definition at line 105 of file EAMInteractionType.hpp.

◆ getCj()

RealType OpenMD::EAMInteractionType::getCj ( )
inline

Definition at line 106 of file EAMInteractionType.hpp.

◆ getDr()

RealType OpenMD::EAMInteractionType::getDr ( )
inline

Definition at line 94 of file EAMInteractionType.hpp.

◆ getInteractionType()

EAMiType OpenMD::EAMInteractionType::getInteractionType ( )
inline

Definition at line 104 of file EAMInteractionType.hpp.

◆ getKappa()

RealType OpenMD::EAMInteractionType::getKappa ( )
inline

Definition at line 102 of file EAMInteractionType.hpp.

◆ getLambda()

RealType OpenMD::EAMInteractionType::getLambda ( )
inline

Definition at line 103 of file EAMInteractionType.hpp.

◆ getNr()

int OpenMD::EAMInteractionType::getNr ( )
inline

Definition at line 93 of file EAMInteractionType.hpp.

◆ getPhi()

std::vector< RealType > OpenMD::EAMInteractionType::getPhi ( )
inline

Definition at line 96 of file EAMInteractionType.hpp.

◆ getRcut()

RealType OpenMD::EAMInteractionType::getRcut ( )
inline

Definition at line 95 of file EAMInteractionType.hpp.

◆ getRe()

RealType OpenMD::EAMInteractionType::getRe ( )
inline

Definition at line 97 of file EAMInteractionType.hpp.


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