Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F92225817
npair_skip.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Mon, Nov 18, 12:53
Size
2 KB
Mime Type
text/x-c
Expires
Wed, Nov 20, 12:53 (2 d)
Engine
blob
Format
Raw Data
Handle
22398579
Attached To
rLAMMPS lammps
npair_skip.cpp
View Options
/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#include "npair_skip.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "atom.h"
#include "atom_vec.h"
#include "molecule.h"
#include "domain.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairSkip::NPairSkip(LAMMPS *lmp) : NPair(lmp) {}
/* ----------------------------------------------------------------------
build skip list for subset of types from parent list
works for half and full lists
works for owned (non-ghost) list, also for ghost list
iskip and ijskip flag which atom types and type pairs to skip
if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
------------------------------------------------------------------------- */
void NPairSkip::build(NeighList *list)
{
int i,j,ii,jj,n,itype,jnum,joriginal;
int *neighptr,*jlist;
int *type = atom->type;
int nlocal = atom->nlocal;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
MyPage<int> *ipage = list->ipage;
int *ilist_skip = list->listskip->ilist;
int *numneigh_skip = list->listskip->numneigh;
int **firstneigh_skip = list->listskip->firstneigh;
int num_skip = list->listskip->inum;
if (list->ghost) num_skip += list->listskip->gnum;
int *iskip = list->iskip;
int **ijskip = list->ijskip;
int inum = 0;
ipage->reset();
// loop over atoms in other list
// skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J]
for (ii = 0; ii < num_skip; ii++) {
i = ilist_skip[ii];
itype = type[i];
if (iskip[itype]) continue;
n = 0;
neighptr = ipage->vget();
// loop over parent non-skip list
jlist = firstneigh_skip[i];
jnum = numneigh_skip[i];
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
neighptr[n++] = joriginal;
}
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
list->inum = inum;
if (list->ghost) {
int num = 0;
for (i = 0; i < inum; i++)
if (ilist[i] < nlocal) num++;
else break;
list->inum = num;
list->gnum = inum - num;
}
}
Event Timeline
Log In to Comment