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nbin.h
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Tue, Aug 6, 22:30
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rLAMMPS lammps
nbin.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef LMP_NBIN_H
#define LMP_NBIN_H
#include "pointers.h"
namespace
LAMMPS_NS
{
class
NBin
:
protected
Pointers
{
public:
int
istyle
;
// 1-N index into binnames
bigint
last_bin
;
// last timestep atoms were binned
int
nbinx
,
nbiny
,
nbinz
;
// # of global bins
int
mbins
;
// # of local bins and offset on this proc
int
mbinx
,
mbiny
,
mbinz
;
int
mbinxlo
,
mbinylo
,
mbinzlo
;
double
binsizex
,
binsizey
,
binsizez
;
// bin sizes and inverse sizes
double
bininvx
,
bininvy
,
bininvz
;
int
*
binhead
;
// index of first atom in each bin
int
*
bins
;
// index of next atom in same bin
double
cutoff_custom
;
// cutoff set by requestor
NBin
(
class
LAMMPS
*
);
~
NBin
();
void
post_constructor
(
class
NeighRequest
*
);
virtual
void
copy_neighbor_info
();
virtual
void
bin_atoms_setup
(
int
);
bigint
memory_usage
();
virtual
void
setup_bins
(
int
)
=
0
;
virtual
void
bin_atoms
()
=
0
;
protected:
// data from Neighbor class
int
includegroup
;
double
cutneighmin
;
double
cutneighmax
;
int
binsizeflag
;
double
binsize_user
;
double
*
bboxlo
,
*
bboxhi
;
// data common to all NBin variants
int
dimension
;
int
triclinic
;
int
maxbin
;
// size of binhead array
int
maxatom
;
// size of bins array
// methods
int
coord2bin
(
double
*
);
};
}
#endif
/* ERROR/WARNING messages:
*/
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