EAMFrame Class Reference

#include <eam.h>

Inheritance diagram for EAMFrame:

List of all members.

Public Member Functions
	EAMFrame ()
virtual void	potential ()
virtual void	potential_energyonly ()
virtual double	potential_energyonly (int iatom)
void	kraeam ()
void	rhoeam ()
void	kraMEAM ()
void	rhoMEAM ()
int	readeam ()
int	readMEAM ()
double	rhoeam (int iatom)
double	kraeam_energyonly (int iatom)
virtual void	Alloc ()
virtual void	initvars ()
virtual void	initparser ()
virtual int	exec (char *nam)
Public Attributes
int	pottype
int	eamfiletype
int	eamgrid
char	title3 [100]
int	ntyp
double	rmass
double	rlatt
double	drar
double	drhoar
double	actual
double	actual2
double	rmin
double	rho [2][NGRID]
double	rhop [2][NGRID]
double	phi [2][NGRID]
double	phip [2][NGRID]
double	phix [NGRID]
double	phipx [NGRID]
double	frho [2][NGRID]
double	frhop [2][NGRID]
double	rho_spline [2][NGRID][4]
double	phi_spline [2][NGRID][4]
double	phix_spline [NGRID][4]
double	frho_spline [2][NGRID][4]
double	rval [NGRID]
double	rhoval [NGRID]
double	petrip
double	rhocon
double	rhomax
double *	atpe3b
double *	rhotot
double *	embf
double *	embfp
int *	nbst

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Detailed Description

Definition at line 14 of file eam.h.

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Constructor & Destructor Documentation

EAMFrame::EAMFrame

(

)

[inline]

Definition at line 35 of file eam.h.

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Member Function Documentation

void EAMFrame::Alloc

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 416 of file eam.cpp.

References MDFrame::_NP, MDFrame::allocmultiple, atpe3b, embf, embfp, nbst, Realloc, and rhotot.

int EAMFrame::exec

(

char *

nam

)

[virtual]

Reimplemented from MDFrame.

Definition at line 476 of file eam.cpp.

References bindcommand, MDFrame::exec(), readeam(), and readMEAM().

void EAMFrame::initparser

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 468 of file eam.cpp.

References Organizer::bindvar(), eamfiletype, eamgrid, INT, and pottype.

void EAMFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 462 of file eam.cpp.

References MDFrame::potfile.

void EAMFrame::kraeam

(

)

Definition at line 283 of file eam.cpp.

References MDFrame::_EPOT, MDFrame::_EPOT_IND, MDFrame::_F, MDFrame::_NP, MDFrame::_SR, actual2, drar, eamgrid, embfp, MDFrame::fixed, INFO_Printf, int(), MDFrame::nindex, MDFrame::nn, Vector3::norm2(), phi, phi_spline, phip, phipx, phix, phix_spline, rho_spline, rhop, rmin, rval, MDFrame::species, spline(), spline1(), and Vector3::subint().

Referenced by potential().

double EAMFrame::kraeam_energyonly

(

int

iatom

)

Definition at line 393 of file eam.cpp.

Referenced by potential_energyonly().

void EAMFrame::kraMEAM

(

)

Definition at line 411 of file eam.cpp.

Referenced by potential().

void EAMFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 430 of file eam.cpp.

References kraeam(), kraMEAM(), pottype, refreshneighborlist, rhoeam(), and rhoMEAM().

double EAMFrame::potential_energyonly

(

int

iatom

)

[virtual]

Reimplemented from MDFrame.

Definition at line 455 of file eam.cpp.

References kraeam_energyonly(), and rhoeam().

void EAMFrame::potential_energyonly

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 450 of file eam.cpp.

int EAMFrame::readeam

(

)

Definition at line 62 of file eam.cpp.

References MDFrame::_RLIST, MDFrame::_SKIN, actual, actual2, compute_spline_coeff(), drar, drhoar, eamfiletype, eamgrid, frho, frho_spline, frhop, INFO_Printf, ntyp, NULL, phi, phi_spline, phip, phipx, phix, phix_spline, MDFrame::potfile, pottype, rho, rho_spline, rhop, rhoval, rlatt, rmass, rmin, rval, LFile::SubHomeDir(), and title3.

Referenced by exec().

int EAMFrame::readMEAM

(

)

Definition at line 400 of file eam.cpp.

References pottype.

Referenced by exec().

double EAMFrame::rhoeam

(

int

iatom

)

Definition at line 386 of file eam.cpp.

void EAMFrame::rhoeam

(

)

Definition at line 152 of file eam.cpp.

References MDFrame::_EPOT, MDFrame::_EPOT_IND, MDFrame::_F, MDFrame::_NP, MDFrame::_SR, actual2, atpe3b, Vector3::clear(), drar, drhoar, eamgrid, embf, embfp, frho, frho_spline, frhop, INFO_Printf, int(), nbst, MDFrame::nindex, MDFrame::nn, Vector3::norm2(), petrip, rho, rho_spline, rhocon, rhomax, rhop, rhotot, rhoval, rmin, rval, MDFrame::species, spline(), spline1(), and Vector3::subint().

Referenced by potential(), and potential_energyonly().

void EAMFrame::rhoMEAM

(

)

Definition at line 406 of file eam.cpp.

Referenced by potential().

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Member Data Documentation

double EAMFrame::actual

Definition at line 24 of file eam.h.

Referenced by readeam().

double EAMFrame::actual2

Definition at line 24 of file eam.h.

Referenced by kraeam(), readeam(), and rhoeam().

double* EAMFrame::atpe3b

Definition at line 32 of file eam.h.

Referenced by Alloc(), and rhoeam().

double EAMFrame::drar

Definition at line 24 of file eam.h.

Referenced by kraeam(), readeam(), and rhoeam().

double EAMFrame::drhoar

Definition at line 24 of file eam.h.

Referenced by readeam(), and rhoeam().

int EAMFrame::eamfiletype

Definition at line 18 of file eam.h.

Referenced by initparser(), and readeam().

int EAMFrame::eamgrid

Definition at line 19 of file eam.h.

Referenced by initparser(), kraeam(), readeam(), and rhoeam().

double * EAMFrame::embf

Definition at line 32 of file eam.h.

Referenced by Alloc(), and rhoeam().

double * EAMFrame::embfp

Definition at line 32 of file eam.h.

Referenced by Alloc(), kraeam(), and rhoeam().

double EAMFrame::frho[2][NGRID]

Definition at line 27 of file eam.h.

Referenced by readeam(), and rhoeam().

double EAMFrame::frho_spline[2][NGRID][4]

Definition at line 29 of file eam.h.

Referenced by readeam(), and rhoeam().

double EAMFrame::frhop[2][NGRID]

Definition at line 27 of file eam.h.

Referenced by readeam(), and rhoeam().

int* EAMFrame::nbst

Definition at line 33 of file eam.h.

Referenced by Alloc(), and rhoeam().

int EAMFrame::ntyp

Definition at line 23 of file eam.h.

Referenced by readeam().

double EAMFrame::petrip

Definition at line 31 of file eam.h.

Referenced by rhoeam().

double EAMFrame::phi[2][NGRID]

Definition at line 25 of file eam.h.

Referenced by kraeam(), and readeam().

double EAMFrame::phi_spline[2][NGRID][4]

Definition at line 28 of file eam.h.

Referenced by kraeam(), and readeam().

double EAMFrame::phip[2][NGRID]

Definition at line 25 of file eam.h.

Referenced by kraeam(), and readeam().

double EAMFrame::phipx[NGRID]

Definition at line 26 of file eam.h.

Referenced by kraeam(), and readeam().

double EAMFrame::phix[NGRID]

Definition at line 26 of file eam.h.

Referenced by kraeam(), and readeam().

double EAMFrame::phix_spline[NGRID][4]

Definition at line 29 of file eam.h.

Referenced by kraeam(), and readeam().

int EAMFrame::pottype

Definition at line 17 of file eam.h.

Referenced by initparser(), potential(), readeam(), and readMEAM().

double EAMFrame::rho[2][NGRID]

Definition at line 25 of file eam.h.

Referenced by readeam(), and rhoeam().

double EAMFrame::rho_spline[2][NGRID][4]

Definition at line 28 of file eam.h.

Referenced by kraeam(), readeam(), and rhoeam().

double EAMFrame::rhocon

Definition at line 31 of file eam.h.

Referenced by rhoeam().

double EAMFrame::rhomax

Definition at line 31 of file eam.h.

Referenced by rhoeam().

double EAMFrame::rhop[2][NGRID]

Definition at line 25 of file eam.h.

Referenced by kraeam(), readeam(), and rhoeam().

double * EAMFrame::rhotot

Definition at line 32 of file eam.h.

Referenced by Alloc(), and rhoeam().

double EAMFrame::rhoval[NGRID]

Definition at line 30 of file eam.h.

Referenced by readeam(), and rhoeam().

double EAMFrame::rlatt

Definition at line 24 of file eam.h.

Referenced by readeam().

double EAMFrame::rmass

Definition at line 24 of file eam.h.

Referenced by readeam().

double EAMFrame::rmin

Definition at line 24 of file eam.h.

Referenced by kraeam(), readeam(), and rhoeam().

double EAMFrame::rval[NGRID]

Definition at line 30 of file eam.h.

Referenced by kraeam(), readeam(), and rhoeam().

char EAMFrame::title3[100]

Definition at line 22 of file eam.h.

Referenced by readeam().

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

• My Documents/Codes/MD++.svn/trunk/src/eam.h
• My Documents/Codes/MD++.svn/trunk/src/eam.cpp