move domain/comm commands (f6d91b3b) · Commits · 郑智淋 / lammps

src/reset_mol_ids.cpp

+12 −12

Original line number	Diff line number	Diff line
		@@ -90,6 +90,18 @@ void ResetMolIDs::command(int narg, char **arg)

		lmp->init();

		// setup domain, communication
		// exchange will clear map, borders will reset
		// this is the map needed to lookup current global IDs for bond topology

		if (domain->triclinic) domain->x2lamda(atom->nlocal);
		domain->pbc();
		domain->reset_box();
		comm->setup();
		comm->exchange();
		comm->borders();
		if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);

		// reset molecule IDs

		reset(groupid);
		@@ -132,18 +144,6 @@ void ResetMolIDs::reset(char *groupid)
		modify->add_compute(fmt::format("{} {} chunk/atom molecule compress yes",
		idchunk,groupid));

		// setup domain, communication
		// exchange will clear map, borders will reset
		// this is the map needed to lookup current global IDs for bond topology

		if (domain->triclinic) domain->x2lamda(atom->nlocal);
		domain->pbc();
		domain->reset_box();
		comm->setup();
		comm->exchange();
		comm->borders();
		if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);

		// invoke peratom method of compute fragment/atom
		// walks bond connectivity and assigns each atom a fragment ID
		// if singleflag = 0, atoms w/out bonds will be assigned fragID = 0