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

#include <EAMInteractionType.hpp>

Inheritance diagram for OpenMD::EAMInteractionType:
OpenMD::NonBondedInteractionType

Public Member Functions

 EAMInteractionType (RealType re, RealType alpha, RealType beta, RealType A, RealType B, RealType kappa, RealType lambda)
 
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 ()
 
- 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

int nr_
 
RealType dr_
 
RealType rcut_
 
std::vector< RealType > phi_
 
RealType re_
 
RealType alpha_
 
RealType beta_
 
RealType A_
 
RealType B_
 
RealType kappa_
 
RealType lambda_
 
EAMiType interactionType_
 

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 68 of file EAMInteractionType.hpp.

Constructor & Destructor Documentation

◆ EAMInteractionType()

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

Member Function Documentation

◆ getA()

RealType OpenMD::EAMInteractionType::getA ( )
inline

Definition at line 93 of file EAMInteractionType.hpp.

References A_.

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

◆ getAlpha()

RealType OpenMD::EAMInteractionType::getAlpha ( )
inline

Definition at line 95 of file EAMInteractionType.hpp.

References alpha_.

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

◆ getB()

RealType OpenMD::EAMInteractionType::getB ( )
inline

Definition at line 94 of file EAMInteractionType.hpp.

References B_.

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

◆ getBeta()

RealType OpenMD::EAMInteractionType::getBeta ( )
inline

Definition at line 96 of file EAMInteractionType.hpp.

References beta_.

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

◆ getDr()

RealType OpenMD::EAMInteractionType::getDr ( )
inline

Definition at line 89 of file EAMInteractionType.hpp.

References dr_.

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

◆ getInteractionType()

EAMiType OpenMD::EAMInteractionType::getInteractionType ( )
inline

Definition at line 99 of file EAMInteractionType.hpp.

References interactionType_.

◆ getKappa()

RealType OpenMD::EAMInteractionType::getKappa ( )
inline

Definition at line 97 of file EAMInteractionType.hpp.

References kappa_.

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

◆ getLambda()

RealType OpenMD::EAMInteractionType::getLambda ( )
inline

Definition at line 98 of file EAMInteractionType.hpp.

References lambda_.

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

◆ getNr()

int OpenMD::EAMInteractionType::getNr ( )
inline

Definition at line 88 of file EAMInteractionType.hpp.

References nr_.

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

◆ getPhi()

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

Definition at line 91 of file EAMInteractionType.hpp.

References phi_.

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

◆ getRcut()

RealType OpenMD::EAMInteractionType::getRcut ( )
inline

Definition at line 90 of file EAMInteractionType.hpp.

References rcut_.

◆ getRe()

RealType OpenMD::EAMInteractionType::getRe ( )
inline

Definition at line 92 of file EAMInteractionType.hpp.

References re_.

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

Member Data Documentation

◆ A_

RealType OpenMD::EAMInteractionType::A_
private

Definition at line 113 of file EAMInteractionType.hpp.

Referenced by EAMInteractionType(), and getA().

◆ alpha_

RealType OpenMD::EAMInteractionType::alpha_
private

Definition at line 111 of file EAMInteractionType.hpp.

Referenced by EAMInteractionType(), and getAlpha().

◆ B_

RealType OpenMD::EAMInteractionType::B_
private

Definition at line 114 of file EAMInteractionType.hpp.

Referenced by EAMInteractionType(), and getB().

◆ beta_

RealType OpenMD::EAMInteractionType::beta_
private

Definition at line 112 of file EAMInteractionType.hpp.

Referenced by EAMInteractionType(), and getBeta().

◆ dr_

RealType OpenMD::EAMInteractionType::dr_
private

Definition at line 104 of file EAMInteractionType.hpp.

Referenced by getDr().

◆ interactionType_

EAMiType OpenMD::EAMInteractionType::interactionType_
private

Definition at line 117 of file EAMInteractionType.hpp.

Referenced by EAMInteractionType(), and getInteractionType().

◆ kappa_

RealType OpenMD::EAMInteractionType::kappa_
private

Definition at line 115 of file EAMInteractionType.hpp.

Referenced by EAMInteractionType(), and getKappa().

◆ lambda_

RealType OpenMD::EAMInteractionType::lambda_
private

Definition at line 116 of file EAMInteractionType.hpp.

Referenced by EAMInteractionType(), and getLambda().

◆ nr_

int OpenMD::EAMInteractionType::nr_
private

Definition at line 103 of file EAMInteractionType.hpp.

Referenced by getNr().

◆ phi_

std::vector<RealType> OpenMD::EAMInteractionType::phi_
private

Definition at line 106 of file EAMInteractionType.hpp.

Referenced by getPhi().

◆ rcut_

RealType OpenMD::EAMInteractionType::rcut_
private

Definition at line 105 of file EAMInteractionType.hpp.

Referenced by getRcut().

◆ re_

RealType OpenMD::EAMInteractionType::re_
private

Definition at line 110 of file EAMInteractionType.hpp.

Referenced by EAMInteractionType(), and getRe().


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