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need to update exclusions with the new atom IDs in case of molecular systems

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Axel Kohlmeyer
2018-07-11 07:22:47 -04:00
parent 1ed25d195b
commit 1f1447c3ac
1 changed files with 12 additions and 4 deletions
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8
src/reset_ids.cpp
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@ -16,6 +16,7 @@
#include "atom_vec.h" #include "atom_vec.h"
#include "domain.h" #include "domain.h"
#include "comm.h" #include "comm.h"
#include "special.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
@ -232,6 +233,13 @@ void ResetIDs::command(int narg, char **arg)
atom->map_init(); atom->map_init();
atom->map_set(); atom->map_set();
// need to update exclusions with new atom IDs
if (atom->molecular == 1) {
Special special(lmp);
special.build();
}
// delete temporary atom map // delete temporary atom map
if (mapflag) { if (mapflag) {