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

#include <EAMAdapter.hpp>

Public Member Functions

 EAMAdapter (AtomType *AT)
 
void makeFuncfl (RealType latticeConstant, std::string latticeType, int nrho, RealType drho, int nr, RealType dr, RealType rcut, std::vector< RealType > Z, std::vector< RealType > rho, std::vector< RealType > F)
 
void makeZhou2001 (std::string latticeType, RealType re, RealType fe, RealType rhoe, RealType alpha, RealType beta, RealType A, RealType B, RealType kappa, RealType lambda, std::vector< RealType > Fn, std::vector< RealType > F, RealType eta, RealType Fe)
 
void makeZhou2004 (std::string latticeType, RealType re, RealType fe, RealType rhoe, RealType rhos, RealType alpha, RealType beta, RealType A, RealType B, RealType kappa, RealType lambda, std::vector< RealType > Fn, std::vector< RealType > F, RealType eta, RealType Fe, RealType rhol, RealType rhoh)
 
void makeZhou2005 (std::string latticeType, RealType re, RealType fe, RealType rhoe, RealType rhos, RealType alpha, RealType beta, RealType A, RealType B, RealType kappa, RealType lambda, std::vector< RealType > Fn, std::vector< RealType > F, RealType F3minus, RealType F3plus, RealType eta, RealType Fe)
 
void makeZhou2005Oxygen (RealType re, RealType fe, RealType alpha, RealType beta, RealType A, RealType B, RealType kappa, RealType lambda, RealType gamma, RealType nu, std::vector< RealType > OrhoLimits, std::vector< RealType > OrhoE, std::vector< std::vector< RealType > > OF)
 
bool isEAM ()
 
bool hasSplines ()
 
EAMType getEAMType ()
 
std::string getLatticeType ()
 
RealType getLatticeConstant ()
 
int getNr ()
 
RealType getDr ()
 
int getNrho ()
 
RealType getDrho ()
 
RealType getRcut ()
 
RealType getRe ()
 
RealType get_fe ()
 
RealType getRhoe ()
 
RealType getAlpha ()
 
RealType getBeta ()
 
RealType getA ()
 
RealType getB ()
 
RealType getKappa ()
 
RealType getLambda ()
 
RealType getGamma ()
 
RealType getNu ()
 
std::vector< RealType > getFn ()
 
std::vector< RealType > getF ()
 
RealType getF3plus ()
 
RealType getF3minus ()
 
RealType getEta ()
 
RealType getFe ()
 
RealType getRhos ()
 
RealType getRhol ()
 
RealType getRhoh ()
 
std::vector< RealType > getOrhoLimits ()
 
std::vector< RealType > getOrhoE ()
 
std::vector< std::vector< RealType > > getOF ()
 
CubicSplinegetZSpline ()
 
CubicSplinegetRhoSpline ()
 
CubicSplinegetFSpline ()
 

Private Member Functions

EAMParametersgetEAMParam ()
 
FuncflParametersgetFuncflParam ()
 
ZhouParametersgetZhouParam ()
 

Private Attributes

AtomTypeat_
 

Detailed Description

Definition at line 123 of file EAMAdapter.hpp.

Constructor & Destructor Documentation

◆ EAMAdapter()

OpenMD::EAMAdapter::EAMAdapter ( AtomType AT)
inline

Member Function Documentation

◆ get_fe()

RealType OpenMD::EAMAdapter::get_fe ( )

Definition at line 496 of file EAMAdapter.cpp.

References OpenMD::ZhouParameters::fe, and getZhouParam().

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

◆ getA()

RealType OpenMD::EAMAdapter::getA ( )

Definition at line 512 of file EAMAdapter.cpp.

References OpenMD::ZhouParameters::A, and getZhouParam().

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

◆ getAlpha()

RealType OpenMD::EAMAdapter::getAlpha ( )

Definition at line 504 of file EAMAdapter.cpp.

References OpenMD::ZhouParameters::alpha, and getZhouParam().

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

◆ getB()

RealType OpenMD::EAMAdapter::getB ( )

Definition at line 516 of file EAMAdapter.cpp.

References OpenMD::ZhouParameters::B, and getZhouParam().

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

◆ getBeta()

RealType OpenMD::EAMAdapter::getBeta ( )

Definition at line 508 of file EAMAdapter.cpp.

References OpenMD::ZhouParameters::beta, and getZhouParam().

Referenced by OpenMD::EAM::addType(), and OpenMD::EAM::getPhi().

◆ getDr()

RealType OpenMD::EAMAdapter::getDr ( )

Definition at line 482 of file EAMAdapter.cpp.

References OpenMD::FuncflParameters::dr, and getFuncflParam().

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

◆ getDrho()

RealType OpenMD::EAMAdapter::getDrho ( )

Definition at line 472 of file EAMAdapter.cpp.

References OpenMD::FuncflParameters::drho, and getFuncflParam().

◆ getEAMParam()

◆ getEAMType()

◆ getEta()

RealType OpenMD::EAMAdapter::getEta ( )

Definition at line 593 of file EAMAdapter.cpp.

References OpenMD::ZhouParameters::eta, and getZhouParam().

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

◆ getF()

std::vector< RealType > OpenMD::EAMAdapter::getF ( )

Definition at line 560 of file EAMAdapter.cpp.

References OpenMD::ZhouParameters::F, and getZhouParam().

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

◆ getF3minus()

◆ getF3plus()

◆ getFe()

RealType OpenMD::EAMAdapter::getFe ( )

Definition at line 598 of file EAMAdapter.cpp.

References OpenMD::ZhouParameters::Fe, and getZhouParam().

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

◆ getFn()

std::vector< RealType > OpenMD::EAMAdapter::getFn ( )

Definition at line 556 of file EAMAdapter.cpp.

References OpenMD::ZhouParameters::Fn, and getZhouParam().

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

◆ getFSpline()

◆ getFuncflParam()

◆ getGamma()

◆ getKappa()

RealType OpenMD::EAMAdapter::getKappa ( )

Definition at line 520 of file EAMAdapter.cpp.

References getZhouParam(), and OpenMD::ZhouParameters::kappa.

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

◆ getLambda()

RealType OpenMD::EAMAdapter::getLambda ( )

Definition at line 524 of file EAMAdapter.cpp.

References getZhouParam(), and OpenMD::ZhouParameters::lambda.

Referenced by OpenMD::EAM::addType(), and OpenMD::EAM::getPhi().

◆ getLatticeConstant()

RealType OpenMD::EAMAdapter::getLatticeConstant ( )

◆ getLatticeType()

std::string OpenMD::EAMAdapter::getLatticeType ( )

Definition at line 168 of file EAMAdapter.cpp.

References getEAMParam(), and OpenMD::EAMParameters::latticeType.

◆ getNr()

int OpenMD::EAMAdapter::getNr ( )

Definition at line 477 of file EAMAdapter.cpp.

References getFuncflParam(), and OpenMD::FuncflParameters::nr.

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

◆ getNrho()

int OpenMD::EAMAdapter::getNrho ( )

Definition at line 467 of file EAMAdapter.cpp.

References getFuncflParam(), and OpenMD::FuncflParameters::nrho.

◆ getNu()

◆ getOF()

◆ getOrhoE()

◆ getOrhoLimits()

◆ getRcut()

RealType OpenMD::EAMAdapter::getRcut ( )

◆ getRe()

RealType OpenMD::EAMAdapter::getRe ( )

Definition at line 492 of file EAMAdapter.cpp.

References getZhouParam(), and OpenMD::ZhouParameters::re.

Referenced by OpenMD::EAM::addType(), and OpenMD::EAM::getPhi().

◆ getRhoe()

RealType OpenMD::EAMAdapter::getRhoe ( )

Definition at line 500 of file EAMAdapter.cpp.

References getZhouParam(), and OpenMD::ZhouParameters::rhoe.

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

◆ getRhoh()

◆ getRhol()

◆ getRhos()

◆ getRhoSpline()

◆ getZhouParam()

◆ getZSpline()

◆ hasSplines()

bool OpenMD::EAMAdapter::hasSplines ( )

◆ isEAM()

◆ makeFuncfl()

void OpenMD::EAMAdapter::makeFuncfl ( RealType  latticeConstant,
std::string  latticeType,
int  nrho,
RealType  drho,
int  nr,
RealType  dr,
RealType  rcut,
std::vector< RealType >  Z,
std::vector< RealType >  rho,
std::vector< RealType >  F 
)

◆ makeZhou2001()

◆ makeZhou2004()

◆ makeZhou2005()

◆ makeZhou2005Oxygen()

void OpenMD::EAMAdapter::makeZhou2005Oxygen ( RealType  re,
RealType  fe,
RealType  alpha,
RealType  beta,
RealType  A,
RealType  B,
RealType  kappa,
RealType  lambda,
RealType  gamma,
RealType  nu,
std::vector< RealType >  OrhoLimits,
std::vector< RealType >  OrhoE,
std::vector< std::vector< RealType > >  OF 
)

Member Data Documentation

◆ at_


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