MEAMFrame Class Reference

#include <meam-baskes.h>

Inheritance diagram for MEAMFrame:

List of all members.

Public Member Functions
	MEAMFrame ()
virtual void	potential ()
void	readMEAM ()
void	MEAM ()
virtual void	Alloc ()
virtual void	initvars ()
virtual void	initparser ()
virtual int	exec (char *nam)
void	printpairpot ()
	MEAMFrame ()
virtual void	potential ()
virtual void	NbrList_reconstruct (int iatom=-1)
void	NbrList_translate ()
int	readMEAM ()
void	read_files (char *, char *)
void	MEAM ()
virtual void	Alloc ()
virtual void	initvars ()
virtual void	initparser ()
virtual int	exec (char *nam)
void	compute (int, int)
void	settings (int, char **)
void	coeff (int, char **)
double	init_one (int, int)
void	init_style ()
void	printpairpot ()
	MEAMFrame ()
virtual void	potential ()
void	MEAM ()
virtual void	Alloc ()
virtual void	initvars ()
virtual void	initparser ()
virtual int	exec (char *nam)
	MEAMFrame ()
virtual void	potential ()
void	readMEAM ()
void	MEAM ()
virtual void	Alloc ()
virtual void	initvars ()
virtual void	initparser ()
virtual int	exec (char *nam)
	MEAMFrame ()
virtual void	potential ()
void	screen ()
void	dscreen ()
void	dscrfor ()
void	rhoMEAM ()
void	kraMEAM ()
int	readMEAM ()
double	rhof (double r, double abc, double re, double rozero)
double	frhoi (double rhotp, double asub, double esub)
double	dfrhoi (double rho, double asub, double esub)
double	rscrn (double)
double	erose (double, double, double, double, double, double)
double	zbar (int, double, char *, double, double, double)
double	phiid (double rmagg, int i)
double	bar (double rho0, double A, int ibar, double z, double *dang1, double *dang2)
double	zbl (double, double charge1, double charge2)
Matrix33	dcmij (Vector3 rr, double rs)
double	dscrn (double, double, double, double, double)
virtual void	Alloc ()
virtual void	initvars ()
virtual int	exec (char *nam)
virtual void	initparser ()
void	printpairpot ()
Public Attributes
double	cmin0 [nelmax]
int	count
double	zsmeam
double	alphas
double	betas [4]
double	esubs
double	asubs
double	ts [4]
double	rozros
double	rcutmeam
double	cmin
double	cmax
double	repuls
double	attrac
double	legend
int	ibarr
int	noscr
double	res
double	alat
double	ielement
double	rcutmeam2
double	sconst
double	scnres
double	xzbl
double	xzbl0
double	hmeam
char	elt [10]
char	lat [10]
int	enable_zbl_fdimer
int	enable_square_rscrn
double *	atpe2b
double *	atpe3b
double *	rhotot
double *	embf
double *	c8a
double *	dang1
double *	dang2
double *	cg8c
Vector3 *	tav
Vector3 *	rhsq
Vector3 *	a8b
Vector3 *	ag
Matrix33 *	b8c
Matrix333 *	d8d
double **	scrnab
char *	scrnab_mem
double **	dscrnab
char *	dscrnab_mem
Private Member Functions
void	neigh_f2c (int *numn, int **firstn)
void	neigh_c2f (int *numn, int **firstn)
Private Attributes
char	meamfile [1000]
char	meafile [1000]
double *	scrfcn
double *	dscrfcn
double *	fcpair
double *	rho
double *	rho0
double *	rho1
double *	rho2
double *	rho3
double *	frhop
double *	gamma
double *	dgamma1
double *	dgamma2
double *	dgamma3
double *	arho2b
Vector3 *	arho1
Vector6 *	arho2
Vector10 *	arho3
Vector3 *	arho3b
Vector3 *	t_ave
Vector3 *	rtmp
int *	type
int *	fmap
double	rcut
int	maxneigh
int *	num_neigh_full
int **	ind_neigh_full
char *	ind_neigh_full_mem
int *	num_neigh_half
int **	ind_neigh_half
char *	ind_neigh_half_mem

---

Detailed Description

Definition at line 72 of file meam-baskes.h.

---

Constructor & Destructor Documentation

MEAMFrame::MEAMFrame

(

)

[inline]

Definition at line 77 of file meam-baskes.h.

MEAMFrame::MEAMFrame

(

)

[inline]

Definition at line 143 of file meam-lammps.h.

MEAMFrame::MEAMFrame

(

)

[inline]

Definition at line 26 of file meam-lenosky.h.

MEAMFrame::MEAMFrame

(

)

[inline]

Definition at line 51 of file meam-marian.h.

MEAMFrame::MEAMFrame

(

)

[inline]

Definition at line 45 of file meam.h.

---

Member Function Documentation

virtual void MEAMFrame::Alloc

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::Alloc

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::Alloc

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::Alloc

(

)

[virtual]

Reimplemented from MDFrame.

void MEAMFrame::Alloc

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 12 of file meam-baskes.cpp.

double MEAMFrame::bar	(	double	rho0,
		double	A,
		int	ibar,
		double	z,
		double *	dang1,
		double *	dang2
	)

Definition at line 1429 of file meam.cpp.

References SQR, and x0.

Referenced by phiid(), and rhoMEAM().

void MEAMFrame::coeff	(	int	,
		char **
	)

void MEAMFrame::compute	(	int	,
		int
	)

Matrix33 MEAMFrame::dcmij	(	Vector3	rr,
		double	rs
	)

Definition at line 1521 of file meam.cpp.

Referenced by kraMEAM().

double MEAMFrame::dfrhoi	(	double	rho,
		double	asub,
		double	esub
	)			[inline]

Definition at line 1567 of file meam.cpp.

Referenced by dscrfor(), and kraMEAM().

void MEAMFrame::dscreen

(

)

Definition at line 1118 of file meam.cpp.

References MDFrame::_NP, MDFrame::_SR, cmax, cmin, dscrn(), dscrnab, MDFrame::fixed, hmeam, MDFrame::nindex, MDFrame::nn, Vector3::norm2(), noscr, rcutmeam2, rscrn(), scnres, scrnab, MDFrame::species, SQR, and Vector3::subint().

void MEAMFrame::dscrfor

(

)

Definition at line 453 of file meam.cpp.

References MDFrame::_F, MDFrame::_NP, MDFrame::_SR, MDFrame::_VIRIAL_IND, a8b, Matrix33::addnvv(), ag, asubs, b8c, betas, c8a, cg8c, cmax, cmin, d8d, dang1, dang2, dfrhoi(), dscrn(), Matrix333::element, esubs, MDFrame::fixed, hmeam, ibarr, legend, MDFrame::nindex, MDFrame::nn, Vector3::norm2(), noscr, phiid(), rcutmeam2, res, rho0, rhof(), rhotot, rhsq, rozros, MDFrame::s2, MDFrame::s3, scnres, scrnab, MDFrame::species, SQR, Vector3::subint(), tav, ts, Vector3::x, Vector3::y, Vector3::z, and zsmeam.

double MEAMFrame::dscrn	(	double	rij,
		double	rik,
		double	rjk,
		double	cmin,
		double	cmax
	)

Definition at line 1598 of file meam.cpp.

References sconst, SQR, and xcut.

Referenced by dscreen(), dscrfor(), and screen().

double MEAMFrame::erose	(	double	r,
		double	re,
		double	alpha,
		double	esub,
		double	repuls,
		double	attrac
	)			[inline]

Definition at line 1484 of file meam.cpp.

Referenced by phiid().

virtual int MEAMFrame::exec

(

char *

nam

)

[virtual]

Reimplemented from MDFrame.

virtual int MEAMFrame::exec

(

char *

nam

)

[virtual]

Reimplemented from MDFrame.

virtual int MEAMFrame::exec

(

char *

nam

)

[virtual]

Reimplemented from MDFrame.

virtual int MEAMFrame::exec

(

char *

nam

)

[virtual]

Reimplemented from MDFrame.

int MEAMFrame::exec

(

char *

nam

)

[virtual]

Reimplemented from MDFrame.

Definition at line 134 of file meam-baskes.cpp.

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

double MEAMFrame::frhoi	(	double	rhotp,
		double	asub,
		double	esub
	)			[inline]

Definition at line 1559 of file meam.cpp.

Referenced by phiid(), and rhoMEAM().

double MEAMFrame::init_one	(	int	,
		int
	)

void MEAMFrame::init_style

(

)

virtual void MEAMFrame::initparser

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::initparser

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::initparser

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::initparser

(

)

[virtual]

Reimplemented from MDFrame.

void MEAMFrame::initparser

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 118 of file meam-baskes.cpp.

References Organizer::bindvar(), cmeam_, DOUBLE, CMEAM::enames, INT, interact_, KODES::kodes, kodes_, mea_, MEA::meafile, MEA::meamf, TYPES::ntypes, INTERACT::rcut, STRING, and types_.

virtual void MEAMFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

void MEAMFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 113 of file meam-baskes.cpp.

void MEAMFrame::kraMEAM

(

)

Definition at line 681 of file meam.cpp.

References MDFrame::_F, MDFrame::_NP, MDFrame::_SR, MDFrame::_VIRIAL_IND, a8b, Matrix33::addnvv(), ag, asubs, b8c, betas, c8a, cg8c, d8d, dang1, dang2, dcmij(), dfrhoi(), drhof, dscrnab, Matrix333::element, esubs, MDFrame::fixed, hmeam, ibarr, legend, MDFrame::nindex, MDFrame::nn, Vector3::norm2(), phiid(), res, rho0, rhof(), rhotot, rhsq, rozros, MDFrame::s2, MDFrame::s3, scnres, scrnab, MDFrame::species, SQR, Vector3::subint(), tav, ts, and zsmeam.

void MEAMFrame::MEAM

(

)

void MEAMFrame::MEAM

(

)

void MEAMFrame::MEAM

(

)

void MEAMFrame::MEAM

(

)

Definition at line 57 of file meam-baskes.cpp.

References MDFrame::_EPOT, MDFrame::_EPOT_IND, MDFrame::_F, MDFrame::_NP, MDFrame::_R, MDFrame::_VIRIAL_IND, FORCES::e, FORCES::f, force_(), forces_, INFO_Printf, PARTICLE::itype, lattice_, natmax, LATTICE::natoms, particle_, LATTICE::perlen, PARTICLE::rv, Matrix33::set(), Vector3::set(), MDFrame::SHtoR(), FORCES::slocal, MDFrame::species, FORCES::stresst, Vector3::x, Vector3::y, and Vector3::z.

Referenced by potential().

void MEAMFrame::NbrList_reconstruct

(

int

iatom = -1

)

[virtual]

Reimplemented from MDFrame.

Definition at line 131 of file meam-lammps.cpp.

void MEAMFrame::NbrList_translate

(

)

Definition at line 136 of file meam-lammps.cpp.

References MDFrame::_NNM, MDFrame::_NP, MDFrame::fixed, ind_neigh_full, ind_neigh_full_mem, ind_neigh_half, ind_neigh_half_mem, int(), maxneigh, MDFrame::nindex, MDFrame::nn, num_neigh_full, num_neigh_half, and Realloc.

void MEAMFrame::neigh_c2f	(	int *	numn,
		int **	firstn
	)			[private]

void MEAMFrame::neigh_f2c	(	int *	numn,
		int **	firstn
	)			[private]

double MEAMFrame::phiid	(	double	rmagg,
		int	i
	)

Definition at line 1237 of file meam.cpp.

References alphas, asubs, attrac, bar(), betas, enable_zbl_fdimer, erose(), esubs, frhoi(), ibarr, ielement, lat, legend, repuls, res, rhof(), rozros, SQR, ts, xcut, xzbl, xzbl0, zbar(), zbl(), and zsmeam.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

virtual void MEAMFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

virtual void MEAMFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

void MEAMFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 17 of file meam-baskes.cpp.

References MEAM().

void MEAMFrame::printpairpot

(

)

void MEAMFrame::printpairpot

(

)

void MEAMFrame::printpairpot

(

)

Definition at line 143 of file meam-baskes.cpp.

References calphiid_(), MDFrame::input, int(), and NULL.

Referenced by exec().

void MEAMFrame::read_files	(	char *	globalfile,
		char *	userfile
	)

Definition at line 395 of file meam-lammps.cpp.

References MDFrame::_ATOMMASS, alat, B1, BCC, C11, count_words(), DIAMOND, DIM, MDFrame::element, FCC, HCP, ielement, keywords, lat, MAXLINE, meam_setup_global_(), meam_setup_param_(), MDFrame::nindex, nkeywords, MDFrame::nspecies, and NULL.

int MEAMFrame::readMEAM

(

)

void MEAMFrame::readMEAM

(

)

int MEAMFrame::readMEAM

(

)

int MEAMFrame::readMEAM

(

)

Definition at line 22 of file meam-baskes.cpp.

References MDFrame::_RLIST, MDFrame::_SKIN, cneigh_, CNEIGH::dradn, MYOUTPUT::fid, inter_(), interact_, mea_, MEA::meafile, MEA::meamf, myoutput_, CNEIGH::rctsqn, INTERACT::rcut, INTERACT::rcutsq, and LFile::SubHomeDir().

Referenced by exec().

double MEAMFrame::rhof	(	double	r,
		double	abc,
		double	re,
		double	rozero
	)			[inline]

Definition at line 1551 of file meam.cpp.

Referenced by dscrfor(), kraMEAM(), phiid(), and rhoMEAM().

void MEAMFrame::rhoMEAM

(

)

Definition at line 242 of file meam.cpp.

References MDFrame::_EPOT, MDFrame::_EPOT_IND, MDFrame::_F, MDFrame::_NP, MDFrame::_SR, MDFrame::_VIRIAL_IND, a8b, ag, asubs, atpe2b, atpe3b, b8c, bar(), betas, c8a, cg8c, Matrix333::clear(), Matrix33::clear(), Vector3::clear(), d8d, dang1, dang2, MDFrame::element, Matrix333::element, embf, esubs, MDFrame::fixed, frhoi(), ibarr, legend, MDFrame::nindex, MDFrame::nn, Vector3::norm2(), phiid(), res, rho0, rho1, rho2, rho3, rhof(), rhotot, rhsq, rozros, scnres, scrnab, Vector3::set(), MDFrame::species, SQR, Vector3::subint(), tav, ts, and zsmeam.

double MEAMFrame::rscrn

(

double

r2ij

)

[inline]

Definition at line 1575 of file meam.cpp.

References enable_square_rscrn, rcutmeam2, and xcut.

Referenced by dscreen(), and screen().

void MEAMFrame::screen

(

)

Definition at line 993 of file meam.cpp.

References MDFrame::_NNM, MDFrame::_NP, MDFrame::_SR, cmax, cmin, dscrn(), MDFrame::fixed, MDFrame::nindex, MDFrame::nn, Vector3::norm2(), noscr, rcutmeam2, rscrn(), scnres, scrnab, MDFrame::species, and Vector3::subint().

void MEAMFrame::settings	(	int	,
		char **
	)

double MEAMFrame::zbar	(	int	ibar,
		double	z,
		char *	lattice,
		double	t1,
		double	t2,
		double	t3
	)			[inline]

Definition at line 1540 of file meam.cpp.

Referenced by phiid().

double MEAMFrame::zbl	(	double	r,
		double	charge1,
		double	charge2
	)

Definition at line 1403 of file meam.cpp.

Referenced by phiid().

---

Member Data Documentation

Vector3 * MEAMFrame::a8b

Definition at line 38 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

Vector3 * MEAMFrame::ag

Definition at line 38 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

double MEAMFrame::alat

Definition at line 29 of file meam.h.

Referenced by read_files().

double MEAMFrame::alphas

Definition at line 26 of file meam.h.

Referenced by phiid().

Vector3* MEAMFrame::arho1 [private]

Definition at line 125 of file meam-lammps.h.

Vector6* MEAMFrame::arho2 [private]

Definition at line 125 of file meam-lammps.h.

double * MEAMFrame::arho2b [private]

Definition at line 124 of file meam-lammps.h.

Vector10* MEAMFrame::arho3 [private]

Definition at line 125 of file meam-lammps.h.

Vector3* MEAMFrame::arho3b [private]

Definition at line 126 of file meam-lammps.h.

double MEAMFrame::asubs

Definition at line 26 of file meam.h.

Referenced by dscrfor(), kraMEAM(), phiid(), and rhoMEAM().

double* MEAMFrame::atpe2b

Definition at line 35 of file meam.h.

Referenced by rhoMEAM().

double * MEAMFrame::atpe3b

Definition at line 35 of file meam.h.

Referenced by rhoMEAM().

double MEAMFrame::attrac

Definition at line 27 of file meam.h.

Referenced by phiid().

Matrix33* MEAMFrame::b8c

Definition at line 39 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

double MEAMFrame::betas[4]

Definition at line 26 of file meam.h.

Referenced by dscrfor(), kraMEAM(), phiid(), and rhoMEAM().

double* MEAMFrame::c8a

Definition at line 36 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

double * MEAMFrame::cg8c

Definition at line 36 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

double MEAMFrame::cmax

Definition at line 27 of file meam.h.

Referenced by dscreen(), dscrfor(), and screen().

double MEAMFrame::cmin

Definition at line 27 of file meam.h.

Referenced by dscreen(), dscrfor(), and screen().

double MEAMFrame::cmin0[nelmax]

Definition at line 75 of file meam-baskes.h.

int MEAMFrame::count

Definition at line 25 of file meam-lenosky.h.

Matrix333* MEAMFrame::d8d

Definition at line 40 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

double * MEAMFrame::dang1

Definition at line 36 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

double * MEAMFrame::dang2

Definition at line 36 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

double * MEAMFrame::dgamma1 [private]

Definition at line 124 of file meam-lammps.h.

double * MEAMFrame::dgamma2 [private]

Definition at line 124 of file meam-lammps.h.

double * MEAMFrame::dgamma3 [private]

Definition at line 124 of file meam-lammps.h.

double * MEAMFrame::dscrfcn [private]

Definition at line 122 of file meam-lammps.h.

double** MEAMFrame::dscrnab

Definition at line 43 of file meam.h.

Referenced by dscreen(), and kraMEAM().

char* MEAMFrame::dscrnab_mem

Definition at line 43 of file meam.h.

char MEAMFrame::elt[10]

Definition at line 31 of file meam.h.

double * MEAMFrame::embf

Definition at line 35 of file meam.h.

Referenced by rhoMEAM().

int MEAMFrame::enable_square_rscrn

Definition at line 32 of file meam.h.

Referenced by rscrn().

int MEAMFrame::enable_zbl_fdimer

Definition at line 32 of file meam.h.

Referenced by phiid().

double MEAMFrame::esubs

Definition at line 26 of file meam.h.

Referenced by dscrfor(), kraMEAM(), phiid(), and rhoMEAM().

double * MEAMFrame::fcpair [private]

Definition at line 122 of file meam-lammps.h.

int * MEAMFrame::fmap [private]

Definition at line 127 of file meam-lammps.h.

double * MEAMFrame::frhop [private]

Definition at line 123 of file meam-lammps.h.

double* MEAMFrame::gamma [private]

Definition at line 124 of file meam-lammps.h.

double MEAMFrame::hmeam

Definition at line 30 of file meam.h.

Referenced by dscreen(), dscrfor(), and kraMEAM().

int MEAMFrame::ibarr

Definition at line 28 of file meam.h.

Referenced by dscrfor(), kraMEAM(), phiid(), and rhoMEAM().

double MEAMFrame::ielement

Definition at line 29 of file meam.h.

Referenced by phiid(), and read_files().

int ** MEAMFrame::ind_neigh_full [private]

Definition at line 132 of file meam-lammps.h.

Referenced by NbrList_translate().

char* MEAMFrame::ind_neigh_full_mem [private]

Definition at line 132 of file meam-lammps.h.

Referenced by NbrList_translate().

int ** MEAMFrame::ind_neigh_half [private]

Definition at line 133 of file meam-lammps.h.

Referenced by NbrList_translate().

char* MEAMFrame::ind_neigh_half_mem [private]

Definition at line 133 of file meam-lammps.h.

Referenced by NbrList_translate().

char MEAMFrame::lat[10]

Definition at line 31 of file meam.h.

Referenced by phiid(), and read_files().

double MEAMFrame::legend

Definition at line 27 of file meam.h.

Referenced by dscrfor(), kraMEAM(), phiid(), and rhoMEAM().

int MEAMFrame::maxneigh [private]

Definition at line 131 of file meam-lammps.h.

Referenced by NbrList_translate().

char MEAMFrame::meafile[1000] [private]

Definition at line 111 of file meam-lammps.h.

char MEAMFrame::meamfile[1000] [private]

Definition at line 111 of file meam-lammps.h.

int MEAMFrame::noscr

Definition at line 28 of file meam.h.

Referenced by dscreen(), dscrfor(), and screen().

int* MEAMFrame::num_neigh_full [private]

Definition at line 132 of file meam-lammps.h.

Referenced by NbrList_translate().

int* MEAMFrame::num_neigh_half [private]

Definition at line 133 of file meam-lammps.h.

Referenced by NbrList_translate().

double MEAMFrame::rcut [private]

Definition at line 128 of file meam-lammps.h.

double MEAMFrame::rcutmeam

Definition at line 27 of file meam.h.

double MEAMFrame::rcutmeam2

Definition at line 29 of file meam.h.

Referenced by dscreen(), dscrfor(), rscrn(), and screen().

double MEAMFrame::repuls

Definition at line 27 of file meam.h.

Referenced by phiid().

double MEAMFrame::res

Definition at line 29 of file meam.h.

Referenced by dscrfor(), kraMEAM(), phiid(), and rhoMEAM().

double* MEAMFrame::rho [private]

Definition at line 123 of file meam-lammps.h.

double * MEAMFrame::rho0 [private]

Definition at line 123 of file meam-lammps.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

double * MEAMFrame::rho1 [private]

Definition at line 123 of file meam-lammps.h.

Referenced by rhoMEAM().

double * MEAMFrame::rho2 [private]

Definition at line 123 of file meam-lammps.h.

Referenced by rhoMEAM().

double * MEAMFrame::rho3 [private]

Definition at line 123 of file meam-lammps.h.

Referenced by rhoMEAM().

double * MEAMFrame::rhotot

Definition at line 35 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

Vector3 * MEAMFrame::rhsq

Definition at line 38 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

double MEAMFrame::rozros

Definition at line 26 of file meam.h.

Referenced by dscrfor(), kraMEAM(), phiid(), and rhoMEAM().

Vector3 * MEAMFrame::rtmp [private]

Definition at line 126 of file meam-lammps.h.

double MEAMFrame::scnres

Definition at line 30 of file meam.h.

Referenced by dscreen(), dscrfor(), kraMEAM(), rhoMEAM(), and screen().

double MEAMFrame::sconst

Definition at line 30 of file meam.h.

Referenced by dscrn().

double* MEAMFrame::scrfcn [private]

Definition at line 122 of file meam-lammps.h.

double** MEAMFrame::scrnab

Definition at line 42 of file meam.h.

Referenced by dscreen(), dscrfor(), kraMEAM(), rhoMEAM(), and screen().

char* MEAMFrame::scrnab_mem

Definition at line 42 of file meam.h.

Vector3 * MEAMFrame::t_ave [private]

Definition at line 126 of file meam-lammps.h.

Vector3* MEAMFrame::tav

Definition at line 38 of file meam.h.

Referenced by dscrfor(), kraMEAM(), and rhoMEAM().

double MEAMFrame::ts[4]

Definition at line 26 of file meam.h.

Referenced by dscrfor(), kraMEAM(), phiid(), and rhoMEAM().

int* MEAMFrame::type [private]

Definition at line 127 of file meam-lammps.h.

double MEAMFrame::xzbl

Definition at line 30 of file meam.h.

Referenced by phiid().

double MEAMFrame::xzbl0

Definition at line 30 of file meam.h.

Referenced by phiid().

double MEAMFrame::zsmeam

Definition at line 26 of file meam.h.

Referenced by dscrfor(), kraMEAM(), phiid(), and rhoMEAM().

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

• My Documents/Codes/MD++.svn/trunk/src/meam-baskes.h
• My Documents/Codes/MD++.svn/trunk/src/meam-lammps.h
• My Documents/Codes/MD++.svn/trunk/src/meam-lenosky.h
• My Documents/Codes/MD++.svn/trunk/src/meam.h
• My Documents/Codes/MD++.svn/trunk/src/meam-marian.h
• My Documents/Codes/MD++.svn/trunk/src/meam-baskes.cpp
• My Documents/Codes/MD++.svn/trunk/src/meam-lammps.cpp
• My Documents/Codes/MD++.svn/trunk/src/meam-lenosky.cpp
• My Documents/Codes/MD++.svn/trunk/src/meam-marian.cpp
• My Documents/Codes/MD++.svn/trunk/src/meam.cpp
• My Documents/Codes/MD++.svn/trunk/src/meam.wei.cpp