need to update exclusions with the new atom IDs in case of molecular systems (1f1447c3) · Commits · 郑智淋 / lammps

src/reset_ids.cpp

+12 −4

Original line number	Diff line number	Diff line
		@@ -16,6 +16,7 @@
		#include "atom_vec.h"
		#include "domain.h"
		#include "comm.h"
		#include "special.h"
		#include "memory.h"
		#include "error.h"

		@@ -232,6 +233,13 @@ void ResetIDs::command(int narg, char **arg)
		atom->map_init();
		atom->map_set();

		// need to update exclusions with new atom IDs

		if (atom->molecular == 1) {
		Special special(lmp);
		special.build();
		}

		// delete temporary atom map

		if (mapflag) {