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 93 of file EAM.hpp.

Constructor & Destructor Documentation

EAM()

OpenMD::EAM::EAM

(

)

Definition at line 60 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 853 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 974 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 907 of file EAM.cpp.

addType()

void OpenMD::EAM::addType

(

AtomType *

atomType

)

Definition at line 565 of file EAM.cpp.

calcDensity()

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

virtual

Implements OpenMD::MetallicInteraction.

Definition at line 1051 of file EAM.cpp.

calcForce()

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

virtual

Implements OpenMD::NonBondedInteraction.

Definition at line 1101 of file EAM.cpp.

calcFunctional()

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

virtual

Implements OpenMD::MetallicInteraction.

Definition at line 1086 of file EAM.cpp.

fastPower()

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

Definition at line 70 of file EAM.cpp.

getHash()

virtual int OpenMD::EAM::getHash ( )

inlinevirtual

Implements OpenMD::NonBondedInteraction.

Definition at line 164 of file EAM.hpp.

getName()

virtual string OpenMD::EAM::getName ( )

inlinevirtual

Implements OpenMD::NonBondedInteraction.

Definition at line 163 of file EAM.hpp.

getSuggestedCutoffRadius()

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

virtual

Implements OpenMD::NonBondedInteraction.

Definition at line 1309 of file EAM.cpp.

gFunc()

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

Definition at line 168 of file EAM.cpp.

gPrime()

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

Definition at line 175 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 146 of file EAM.cpp.

PhiCoreCore()

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

Definition at line 113 of file EAM.cpp.

PhiCoreValence()

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

Definition at line 131 of file EAM.cpp.

Rho()

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

Definition at line 153 of file EAM.cpp.

RoseFunctional()

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

Definition at line 274 of file EAM.cpp.

setCutoffRadius()

void OpenMD::EAM::setCutoffRadius

(

RealType

rCut

)

Definition at line 447 of file EAM.cpp.

setElectrostatic()

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

inline

Definition at line 97 of file EAM.hpp.

setForceField()

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

inline

Definition at line 96 of file EAM.hpp.

setSimulatedAtomTypes()

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

inline

Definition at line 98 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 182 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 203 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 224 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 249 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