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.

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

• types/EAMAdapter.hpp
• types/EAMAdapter.cpp