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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8199 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-01 16:41:08 +00:00
parent e2f8449535
commit 75d99d30f5
6 changed files with 1173 additions and 17 deletions
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25
src/create_atoms.cpp
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@ -28,8 +28,8 @@
using namespace LAMMPS_NS;
#define BIG 1.0e30
#define EPSILON 1.0e-6
#define BIG 1.0e30
#define EPSILON 1.0e-6
enum{BOX,REGION,SINGLE,RANDOM};
@ -192,7 +192,6 @@ void CreateAtoms::command(int narg, char **arg)
// reset simulation now that more atoms are defined
// add tags for newly created atoms if possible
// if global map exists, reset it
// if a molecular system, set nspecial to 0 for new atoms
if (atom->natoms > MAXTAGINT) atom->tag_enable = 0;
if (atom->natoms <= MAXTAGINT) atom->tag_extend();
@ -202,14 +201,18 @@ void CreateAtoms::command(int narg, char **arg)
atom->map_init();
atom->map_set();
}
if (atom->molecular) {
int **nspecial = atom->nspecial;
for (int i = nlocal_previous; i < atom->nlocal; i++) {
nspecial[i][0] = 0;
nspecial[i][1] = 0;
nspecial[i][2] = 0;
}
}
// if a molecular system, set nspecial to 0 for new atoms
// NOTE: 31May12, don't think this is needed, avec->create_atom() does it
//if (atom->molecular) {
// int **nspecial = atom->nspecial;
// for (int i = nlocal_previous; i < atom->nlocal; i++) {
// nspecial[i][0] = 0;
// nspecial[i][1] = 0;
// nspecial[i][2] = 0;
// }
//}
}
/* ----------------------------------------------------------------------