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

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)
 
void makeZhouRose (RealType re, RealType fe, RealType rhoe, RealType alpha, RealType beta, RealType A, RealType B, RealType kappa, RealType lambda, RealType F0)
 
void makeOxygenFuncfl (RealType re, RealType fe, RealType alpha, RealType beta, RealType A, RealType B, RealType kappa, RealType lambda, RealType drho, RealType nrho, std::vector< RealType > F)
 
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 ()
 
RealType getF0 ()
 
CubicSplinePtr getZSpline ()
 
CubicSplinePtr getRhoSpline ()
 
CubicSplinePtr getFSpline ()
 

Detailed Description

Definition at line 132 of file EAMAdapter.hpp.

Constructor & Destructor Documentation

◆ EAMAdapter()

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

Definition at line 134 of file EAMAdapter.hpp.

Member Function Documentation

◆ get_fe()

RealType OpenMD::EAMAdapter::get_fe ( )

Definition at line 526 of file EAMAdapter.cpp.

◆ getA()

RealType OpenMD::EAMAdapter::getA ( )

Definition at line 542 of file EAMAdapter.cpp.

◆ getAlpha()

RealType OpenMD::EAMAdapter::getAlpha ( )

Definition at line 534 of file EAMAdapter.cpp.

◆ getB()

RealType OpenMD::EAMAdapter::getB ( )

Definition at line 546 of file EAMAdapter.cpp.

◆ getBeta()

RealType OpenMD::EAMAdapter::getBeta ( )

Definition at line 538 of file EAMAdapter.cpp.

◆ getDr()

RealType OpenMD::EAMAdapter::getDr ( )

Definition at line 512 of file EAMAdapter.cpp.

◆ getDrho()

RealType OpenMD::EAMAdapter::getDrho ( )

Definition at line 502 of file EAMAdapter.cpp.

◆ getEAMType()

EAMType OpenMD::EAMAdapter::getEAMType ( )

Definition at line 168 of file EAMAdapter.cpp.

◆ getEta()

RealType OpenMD::EAMAdapter::getEta ( )

Definition at line 583 of file EAMAdapter.cpp.

◆ getF()

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

Definition at line 570 of file EAMAdapter.cpp.

◆ getF0()

RealType OpenMD::EAMAdapter::getF0 ( )

Definition at line 621 of file EAMAdapter.cpp.

◆ getF3minus()

RealType OpenMD::EAMAdapter::getF3minus ( )

Definition at line 578 of file EAMAdapter.cpp.

◆ getF3plus()

RealType OpenMD::EAMAdapter::getF3plus ( )

Definition at line 574 of file EAMAdapter.cpp.

◆ getFe()

RealType OpenMD::EAMAdapter::getFe ( )

Definition at line 588 of file EAMAdapter.cpp.

◆ getFn()

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

Definition at line 566 of file EAMAdapter.cpp.

◆ getFSpline()

CubicSplinePtr OpenMD::EAMAdapter::getFSpline ( )

Definition at line 211 of file EAMAdapter.cpp.

◆ getGamma()

RealType OpenMD::EAMAdapter::getGamma ( )

Definition at line 558 of file EAMAdapter.cpp.

◆ getKappa()

RealType OpenMD::EAMAdapter::getKappa ( )

Definition at line 550 of file EAMAdapter.cpp.

◆ getLambda()

RealType OpenMD::EAMAdapter::getLambda ( )

Definition at line 554 of file EAMAdapter.cpp.

◆ getLatticeConstant()

RealType OpenMD::EAMAdapter::getLatticeConstant ( )

Definition at line 178 of file EAMAdapter.cpp.

◆ getLatticeType()

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

Definition at line 173 of file EAMAdapter.cpp.

◆ getNr()

int OpenMD::EAMAdapter::getNr ( )

Definition at line 507 of file EAMAdapter.cpp.

◆ getNrho()

int OpenMD::EAMAdapter::getNrho ( )

Definition at line 497 of file EAMAdapter.cpp.

◆ getNu()

RealType OpenMD::EAMAdapter::getNu ( )

Definition at line 562 of file EAMAdapter.cpp.

◆ getOF()

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

Definition at line 617 of file EAMAdapter.cpp.

◆ getOrhoE()

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

Definition at line 612 of file EAMAdapter.cpp.

◆ getOrhoLimits()

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

Definition at line 608 of file EAMAdapter.cpp.

◆ getRcut()

RealType OpenMD::EAMAdapter::getRcut ( )

Definition at line 517 of file EAMAdapter.cpp.

◆ getRe()

RealType OpenMD::EAMAdapter::getRe ( )

Definition at line 522 of file EAMAdapter.cpp.

◆ getRhoe()

RealType OpenMD::EAMAdapter::getRhoe ( )

Definition at line 530 of file EAMAdapter.cpp.

◆ getRhoh()

RealType OpenMD::EAMAdapter::getRhoh ( )

Definition at line 603 of file EAMAdapter.cpp.

◆ getRhol()

RealType OpenMD::EAMAdapter::getRhol ( )

Definition at line 598 of file EAMAdapter.cpp.

◆ getRhos()

RealType OpenMD::EAMAdapter::getRhos ( )

Definition at line 593 of file EAMAdapter.cpp.

◆ getRhoSpline()

CubicSplinePtr OpenMD::EAMAdapter::getRhoSpline ( )

Definition at line 197 of file EAMAdapter.cpp.

◆ getZSpline()

CubicSplinePtr OpenMD::EAMAdapter::getZSpline ( )

Definition at line 183 of file EAMAdapter.cpp.

◆ isEAM()

bool OpenMD::EAMAdapter::isEAM ( )

Definition at line 56 of file EAMAdapter.cpp.

◆ 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 )

Definition at line 226 of file EAMAdapter.cpp.

◆ makeOxygenFuncfl()

void OpenMD::EAMAdapter::makeOxygenFuncfl ( RealType re,
RealType fe,
RealType alpha,
RealType beta,
RealType A,
RealType B,
RealType kappa,
RealType lambda,
RealType drho,
RealType nrho,
std::vector< RealType > F )

Definition at line 462 of file EAMAdapter.cpp.

◆ makeZhou2001()

void OpenMD::EAMAdapter::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 )

Definition at line 255 of file EAMAdapter.cpp.

◆ makeZhou2004()

void OpenMD::EAMAdapter::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 )

Definition at line 300 of file EAMAdapter.cpp.

◆ makeZhou2005()

void OpenMD::EAMAdapter::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 )

Definition at line 348 of file EAMAdapter.cpp.

◆ 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 )

Definition at line 396 of file EAMAdapter.cpp.

◆ makeZhouRose()

void OpenMD::EAMAdapter::makeZhouRose ( RealType re,
RealType fe,
RealType rhoe,
RealType alpha,
RealType beta,
RealType A,
RealType B,
RealType kappa,
RealType lambda,
RealType F0 )

Definition at line 433 of file EAMAdapter.cpp.


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