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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12669 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-30 16:42:14 +00:00
parent d291f079d5
commit 731f4e4674
4 changed files with 60 additions and 12 deletions
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24
src/compute_property_local.cpp
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@ -335,10 +335,12 @@ void ComputePropertyLocal::compute_local()
int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
{
int i,j,m,ii,jj,inum,jnum,itype,jtype;
tagint itag,jtag;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *ilist,*jlist,*numneigh,**firstneigh;
double **x = atom->x;
tagint *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -355,6 +357,9 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
// loop over neighbors of my atoms
// skip if I or J are not in group
// for newton = 0 and J = ghost atom,
// need to insure I,J pair is only output by one proc
// use same itag,jtag logic as in Neighbor::neigh_half_nsq()
double **cutsq = force->pair->cutsq;
@ -366,6 +371,7 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
itag = tag[i];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
@ -375,7 +381,23 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
j &= NEIGHMASK;
if (!(mask[j] & groupbit)) continue;
if (newton_pair == 0 && j >= nlocal) continue;
// itag = jtag is possible for long cutoffs that include images of self
if (newton_pair == 0 && j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (x[j][2] < ztmp) continue;
if (x[j][2] == ztmp) {
if (x[j][1] < ytmp) continue;
if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
}
}
}
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];