new library functions

This commit is contained in:
Steve Plimpton
2016-10-27 09:34:04 -06:00
parent efaa8feab5
commit d9891abdf4
44 changed files with 1341 additions and 211 deletions

View File

@ -703,7 +703,11 @@ void ReadData::command(int narg, char **arg)
if (addflag == NONE) atom->deallocate_topology();
atom->avec->grow(atom->nmax);
}
// init per-atom fix/compute/variable values for created atoms
atom->data_fix_compute_variable(nlocal_previous,atom->nlocal);
// assign atoms added by this data file to specified group
if (groupbit) {
@ -830,6 +834,7 @@ void ReadData::command(int narg, char **arg)
}
// restore old styles, when reading with nocoeff flag given
if (coeffflag == 0) {
if (force->pair) delete force->pair;
force->pair = saved_pair;