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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-07-24 21:01:12 +00:00
parent 6755d5b44f
commit cccc6475d9
4 changed files with 14 additions and 18 deletions
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7
src/set.cpp
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@ -67,6 +67,7 @@ void Set::command(int narg, char **arg)
id = new char[n];
strcpy(id,arg[1]);
select = NULL;
selection(atom->nlocal);
// loop over keyword/value pairs
// call appropriate routine to reset attributes
@ -374,8 +375,7 @@ void Set::selection(int n)
} else if (style == MOL_SELECT) {
if (atom->molecule_flag == 0)
error->all(FLERR,"Cannot use set mol with no molecule IDs defined");
if (strcmp(id,"0") == 0) nlo = nhi = 0;
else force->bounds(id,BIG,nlo,nhi);
else force->bounds(id,BIG,nlo,nhi,0);
int *molecule = atom->molecule;
for (int i = 0; i < n; i++)
@ -423,8 +423,6 @@ void Set::set(int keyword)
AtomVecLine *avec_line = (AtomVecLine *) atom->style_match("line");
AtomVecTri *avec_tri = (AtomVecTri *) atom->style_match("tri");
selection(atom->nlocal);
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (!select[i]) continue;
@ -563,7 +561,6 @@ void Set::setrandom(int keyword)
AtomVecLine *avec_line = (AtomVecLine *) atom->style_match("line");
AtomVecTri *avec_tri = (AtomVecTri *) atom->style_match("tri");
selection(atom->nlocal);
RanPark *random = new RanPark(lmp,1);
double **x = atom->x;
int seed = ivalue;