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 135 of file EAMAdapter.hpp.

Constructor & Destructor Documentation

EAMAdapter()

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

inline

Definition at line 137 of file EAMAdapter.hpp.

Member Function Documentation

get_fe()

RealType OpenMD::EAMAdapter::get_fe

(

)

Definition at line 529 of file EAMAdapter.cpp.

getA()

RealType OpenMD::EAMAdapter::getA

(

)

Definition at line 545 of file EAMAdapter.cpp.

getAlpha()

RealType OpenMD::EAMAdapter::getAlpha

(

)

Definition at line 537 of file EAMAdapter.cpp.

getB()

RealType OpenMD::EAMAdapter::getB

(

)

Definition at line 549 of file EAMAdapter.cpp.

getBeta()

RealType OpenMD::EAMAdapter::getBeta

(

)

Definition at line 541 of file EAMAdapter.cpp.

getDr()

RealType OpenMD::EAMAdapter::getDr

(

)

Definition at line 515 of file EAMAdapter.cpp.

getDrho()

RealType OpenMD::EAMAdapter::getDrho

(

)

Definition at line 505 of file EAMAdapter.cpp.

getEAMType()

EAMType OpenMD::EAMAdapter::getEAMType

(

)

Definition at line 171 of file EAMAdapter.cpp.

getEta()

RealType OpenMD::EAMAdapter::getEta

(

)

Definition at line 586 of file EAMAdapter.cpp.

getF()

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

(

)

Definition at line 573 of file EAMAdapter.cpp.

getF0()

RealType OpenMD::EAMAdapter::getF0

(

)

Definition at line 624 of file EAMAdapter.cpp.

getF3minus()

RealType OpenMD::EAMAdapter::getF3minus

(

)

Definition at line 581 of file EAMAdapter.cpp.

getF3plus()

RealType OpenMD::EAMAdapter::getF3plus

(

)

Definition at line 577 of file EAMAdapter.cpp.

getFe()

RealType OpenMD::EAMAdapter::getFe

(

)

Definition at line 591 of file EAMAdapter.cpp.

getFn()

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

(

)

Definition at line 569 of file EAMAdapter.cpp.

getFSpline()

CubicSplinePtr OpenMD::EAMAdapter::getFSpline

(

)

Definition at line 214 of file EAMAdapter.cpp.

getGamma()

RealType OpenMD::EAMAdapter::getGamma

(

)

Definition at line 561 of file EAMAdapter.cpp.

getKappa()

RealType OpenMD::EAMAdapter::getKappa

(

)

Definition at line 553 of file EAMAdapter.cpp.

getLambda()

RealType OpenMD::EAMAdapter::getLambda

(

)

Definition at line 557 of file EAMAdapter.cpp.

getLatticeConstant()

RealType OpenMD::EAMAdapter::getLatticeConstant

(

)

Definition at line 181 of file EAMAdapter.cpp.

getLatticeType()

std::string OpenMD::EAMAdapter::getLatticeType

(

)

Definition at line 176 of file EAMAdapter.cpp.

getNr()

int OpenMD::EAMAdapter::getNr

(

)

Definition at line 510 of file EAMAdapter.cpp.

getNrho()

int OpenMD::EAMAdapter::getNrho

(

)

Definition at line 500 of file EAMAdapter.cpp.

getNu()

RealType OpenMD::EAMAdapter::getNu

(

)

Definition at line 565 of file EAMAdapter.cpp.

getOF()

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

(

)

Definition at line 620 of file EAMAdapter.cpp.

getOrhoE()

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

(

)

Definition at line 615 of file EAMAdapter.cpp.

getOrhoLimits()

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

(

)

Definition at line 611 of file EAMAdapter.cpp.

getRcut()

RealType OpenMD::EAMAdapter::getRcut

(

)

Definition at line 520 of file EAMAdapter.cpp.

getRe()

RealType OpenMD::EAMAdapter::getRe

(

)

Definition at line 525 of file EAMAdapter.cpp.

getRhoe()

RealType OpenMD::EAMAdapter::getRhoe

(

)

Definition at line 533 of file EAMAdapter.cpp.

getRhoh()

RealType OpenMD::EAMAdapter::getRhoh

(

)

Definition at line 606 of file EAMAdapter.cpp.

getRhol()

RealType OpenMD::EAMAdapter::getRhol

(

)

Definition at line 601 of file EAMAdapter.cpp.

getRhos()

RealType OpenMD::EAMAdapter::getRhos

(

)

Definition at line 596 of file EAMAdapter.cpp.

getRhoSpline()

CubicSplinePtr OpenMD::EAMAdapter::getRhoSpline

(

)

Definition at line 200 of file EAMAdapter.cpp.

getZSpline()

CubicSplinePtr OpenMD::EAMAdapter::getZSpline

(

)

Definition at line 186 of file EAMAdapter.cpp.

isEAM()

bool OpenMD::EAMAdapter::isEAM

(

)

Definition at line 59 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 229 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 465 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 258 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 303 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 351 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 399 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 436 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