ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
Download Patch File Download Diff File Expand all files Collapse all files

64
src/compute_cluster_atom.cpp
View File

@ -5,7 +5,7 @@
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
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.
@ -60,9 +60,9 @@ void ComputeClusterAtom::init()
{
if (atom->tag_enable == 0)
error->all(FLERR,"Cannot use compute cluster/atom unless atoms have IDs");
if (force->pair == NULL)
if (force->pair == NULL)
error->all(FLERR,"Compute cluster/atom requires a pair style be defined");
if (sqrt(cutsq) > force->pair->cutforce)
if (sqrt(cutsq) > force->pair->cutforce)
error->all(FLERR,"Compute cluster/atom cutoff is longer than pairwise cutoff");
// need an occasional full neighbor list
@ -146,38 +146,38 @@ void ComputeClusterAtom::compute_peratom()
while (1) {
done = 1;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
if (!(mask[i] & groupbit)) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
jlist = firstneigh[i];
jnum = numneigh[i];
n = 0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
if (!(mask[j] & groupbit)) continue;
if (clusterID[i] == clusterID[j]) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cutsq) {
clusterID[i] = clusterID[j] = MIN(clusterID[i],clusterID[j]);
done = 0;
}
}
i = ilist[ii];
if (!(mask[i] & groupbit)) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
jlist = firstneigh[i];
jnum = numneigh[i];
n = 0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
if (!(mask[j] & groupbit)) continue;
if (clusterID[i] == clusterID[j]) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cutsq) {
clusterID[i] = clusterID[j] = MIN(clusterID[i],clusterID[j]);
done = 0;
}
}
}
if (!done) change = 1;
if (done) break;
}
// stop if all procs are done
MPI_Allreduce(&change,&anychange,1,MPI_INT,MPI_MAX,world);
if (!anychange) break;
}
@ -185,8 +185,8 @@ void ComputeClusterAtom::compute_peratom()
/* ---------------------------------------------------------------------- */
int ComputeClusterAtom::pack_comm(int n, int *list, double *buf,
int pbc_flag, int *pbc)
int ComputeClusterAtom::pack_comm(int n, int *list, double *buf,
int pbc_flag, int *pbc)
{
int i,j,m;