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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5896 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-04-05 19:10:43 +00:00
parent eecbb7e1e5
commit eb7d288360
97 changed files with 537 additions and 788 deletions
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11
src/delete_atoms.cpp
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@ -251,6 +251,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
int i,j,ii,jj,inum,jnum;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *ilist,*jlist,*numneigh,**firstneigh;
double factor_lj,factor_coul;
inum = list->inum;
ilist = list->ilist;
@ -267,15 +268,15 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
factor_coul = special_coul[sbmask(j)];
j &= NEIGHMASK;
// if weighting factors are 0, skip this pair
// if both weighting factors are 0, skip this pair
// could be 0 and still be in neigh list for long-range Coulombics
// want consistency with non-charged pairs which wouldn't be in list
if (j >= nall) {
if (special_coul[j/nall] == 0.0 && special_lj[j/nall] == 0.0) continue;
j %= nall;
}
if (factor_lj == 0.0 && factor_coul == 0.0) continue;
// only consider deletion if I,J distance < cutoff