OpenMD::EAM Class Reference

Inheritance diagram for OpenMD::EAM:

Public Member Functions
void	setForceField (ForceField *ff)
void	setElectrostatic (Electrostatic *el)
void	setSimulatedAtomTypes (AtomTypeSet &simtypes)
void	addType (AtomType *atomType)
void	addExplicitInteraction (AtomType *atype1, AtomType *atype2, RealType dr, int nr, std::vector< RealType > phiAB)
void	addExplicitInteraction (AtomType *atype1, AtomType *atype2, RealType re, RealType alpha, RealType beta, RealType A, RealType B, RealType kappa, RealType lambda)
void	addExplicitInteraction (AtomType *atype1, AtomType *atype2, RealType re, RealType alpha, RealType A, RealType Ci, RealType Cj)
RealType	fastPower (RealType x, int y)
RealType	PhiCoreCore (RealType r, RealType re, RealType A, RealType alpha, RealType kappa)
RealType	PhiCoreValence (RealType r, RealType re, RealType B, RealType beta, RealType lambda)
RealType	Phi (RealType r, RealType re, RealType A, RealType B, RealType alpha, RealType beta, RealType kappa, RealType lambda)
RealType	Rho (RealType r, RealType re, RealType fe, RealType beta, RealType lambda)
RealType	gFunc (RealType q, RealType nV, RealType nM)
RealType	gPrime (RealType q, RealType nV, RealType nM)
RealType	Zhou2001Functional (RealType rho, RealType rhoe, std::vector< RealType > Fn, std::vector< RealType > F, RealType Fe, RealType eta)
RealType	Zhou2004Functional (RealType rho, RealType rhoe, RealType rhos, std::vector< RealType > Fn, std::vector< RealType > F, RealType Fe, RealType eta, RealType rhol, RealType rhoh)
RealType	Zhou2005Functional (RealType rho, RealType rhoe, RealType rhos, std::vector< RealType > Fn, std::vector< RealType > F, RealType F3plus, RealType F3minus, RealType Fe, RealType eta)
RealType	Zhou2005OxygenFunctional (RealType rho, std::vector< RealType > OrhoLimits, std::vector< RealType > OrhoE, std::vector< std::vector< RealType > > OF)
RealType	RoseFunctional (RealType rho, RealType rhoe, RealType F0)
void	calcDensity (InteractionData &idat)
void	calcFunctional (SelfData &sdat)
void	calcForce (InteractionData &idat)
virtual string	getName ()
virtual int	getHash ()
virtual RealType	getSuggestedCutoffRadius (pair< AtomType *, AtomType * > atypes)
void	setCutoffRadius (RealType rCut)
Public Member Functions inherited from OpenMD::MetallicInteraction
virtual InteractionFamily	getFamily ()

Detailed Description

Definition at line 90 of file EAM.hpp.

Constructor & Destructor Documentation

EAM()

OpenMD::EAM::EAM

(

)

Definition at line 57 of file EAM.cpp.

Member Function Documentation

addExplicitInteraction() [1/3]

void OpenMD::EAM::addExplicitInteraction	(	AtomType *	atype1,
		AtomType *	atype2,
		RealType	dr,
		int	nr,
		std::vector< RealType >	phiAB )

Definition at line 850 of file EAM.cpp.

addExplicitInteraction() [2/3]

void OpenMD::EAM::addExplicitInteraction	(	AtomType *	atype1,
		AtomType *	atype2,
		RealType	re,
		RealType	alpha,
		RealType	A,
		RealType	Ci,
		RealType	Cj )

Definition at line 971 of file EAM.cpp.

addExplicitInteraction() [3/3]

void OpenMD::EAM::addExplicitInteraction	(	AtomType *	atype1,
		AtomType *	atype2,
		RealType	re,
		RealType	alpha,
		RealType	beta,
		RealType	A,
		RealType	B,
		RealType	kappa,
		RealType	lambda )

Definition at line 904 of file EAM.cpp.

addType()

void OpenMD::EAM::addType

(

AtomType *

atomType

)

Definition at line 562 of file EAM.cpp.

calcDensity()

void OpenMD::EAM::calcDensity ( InteractionData & idat )

virtual

Implements OpenMD::MetallicInteraction.

Definition at line 1048 of file EAM.cpp.

calcForce()

void OpenMD::EAM::calcForce ( InteractionData & idat )

virtual

Implements OpenMD::NonBondedInteraction.

Definition at line 1098 of file EAM.cpp.

calcFunctional()

void OpenMD::EAM::calcFunctional ( SelfData & sdat )

virtual

Implements OpenMD::MetallicInteraction.

Definition at line 1083 of file EAM.cpp.

fastPower()

RealType OpenMD::EAM::fastPower	(	RealType	x,
		int	y )

Definition at line 67 of file EAM.cpp.

getHash()

virtual int OpenMD::EAM::getHash ( )

inlinevirtual

Implements OpenMD::NonBondedInteraction.

Definition at line 161 of file EAM.hpp.

getName()

virtual string OpenMD::EAM::getName ( )

inlinevirtual

Implements OpenMD::NonBondedInteraction.

Definition at line 160 of file EAM.hpp.

getSuggestedCutoffRadius()

RealType OpenMD::EAM::getSuggestedCutoffRadius ( pair< AtomType *, AtomType * > atypes )

virtual

Implements OpenMD::NonBondedInteraction.

Definition at line 1306 of file EAM.cpp.

gFunc()

RealType OpenMD::EAM::gFunc	(	RealType	q,
		RealType	nV,
		RealType	nM )

Definition at line 165 of file EAM.cpp.

gPrime()

RealType OpenMD::EAM::gPrime	(	RealType	q,
		RealType	nV,
		RealType	nM )

Definition at line 172 of file EAM.cpp.

Phi()

RealType OpenMD::EAM::Phi	(	RealType	r,
		RealType	re,
		RealType	A,
		RealType	B,
		RealType	alpha,
		RealType	beta,
		RealType	kappa,
		RealType	lambda )

Definition at line 143 of file EAM.cpp.

PhiCoreCore()

RealType OpenMD::EAM::PhiCoreCore	(	RealType	r,
		RealType	re,
		RealType	A,
		RealType	alpha,
		RealType	kappa )

Definition at line 110 of file EAM.cpp.

PhiCoreValence()

RealType OpenMD::EAM::PhiCoreValence	(	RealType	r,
		RealType	re,
		RealType	B,
		RealType	beta,
		RealType	lambda )

Definition at line 128 of file EAM.cpp.

Rho()

RealType OpenMD::EAM::Rho	(	RealType	r,
		RealType	re,
		RealType	fe,
		RealType	beta,
		RealType	lambda )

Definition at line 150 of file EAM.cpp.

RoseFunctional()

RealType OpenMD::EAM::RoseFunctional	(	RealType	rho,
		RealType	rhoe,
		RealType	F0 )

Definition at line 271 of file EAM.cpp.

setCutoffRadius()

void OpenMD::EAM::setCutoffRadius

(

RealType

rCut

)

Definition at line 444 of file EAM.cpp.

setElectrostatic()

void OpenMD::EAM::setElectrostatic ( Electrostatic * el )

inline

Definition at line 94 of file EAM.hpp.

setForceField()

void OpenMD::EAM::setForceField ( ForceField * ff )

inline

Definition at line 93 of file EAM.hpp.

setSimulatedAtomTypes()

void OpenMD::EAM::setSimulatedAtomTypes ( AtomTypeSet & simtypes )

inline

Definition at line 95 of file EAM.hpp.

Zhou2001Functional()

RealType OpenMD::EAM::Zhou2001Functional	(	RealType	rho,
		RealType	rhoe,
		std::vector< RealType >	Fn,
		std::vector< RealType >	F,
		RealType	Fe,
		RealType	eta )

Definition at line 179 of file EAM.cpp.

Zhou2004Functional()

RealType OpenMD::EAM::Zhou2004Functional	(	RealType	rho,
		RealType	rhoe,
		RealType	rhos,
		std::vector< RealType >	Fn,
		std::vector< RealType >	F,
		RealType	Fe,
		RealType	eta,
		RealType	rhol,
		RealType	rhoh )

Definition at line 200 of file EAM.cpp.

Zhou2005Functional()

RealType OpenMD::EAM::Zhou2005Functional	(	RealType	rho,
		RealType	rhoe,
		RealType	rhos,
		std::vector< RealType >	Fn,
		std::vector< RealType >	F,
		RealType	F3plus,
		RealType	F3minus,
		RealType	Fe,
		RealType	eta )

Definition at line 221 of file EAM.cpp.

Zhou2005OxygenFunctional()

RealType OpenMD::EAM::Zhou2005OxygenFunctional	(	RealType	rho,
		std::vector< RealType >	OrhoLimits,
		std::vector< RealType >	OrhoE,
		std::vector< std::vector< RealType > >	OF )

Definition at line 246 of file EAM.cpp.

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

• nonbonded/EAM.hpp
• nonbonded/EAM.cpp