reset_mol_ids: documented verbose option (edd3fb71) · Commits · 郑智淋 / lammps

doc/src/reset_mol_ids.rst

+7 −2

Original line number	Diff line number	Diff line
		@@ -19,6 +19,7 @@ Syntax
		compress value = yes or no
		offset value = Noffset >= -1
		single value = yes or no to treat single atoms (no bonds) as molecules
		verbose value = yes or no

		Examples
		""""""""
		@@ -95,6 +96,10 @@ is not all there may be collisions with the molecule IDs of other atoms.
		does not perform a full update of the bond topology data structures
		within LAMMPS.

		The verbose keyword determines if this command outputs run-time
		information to the screen and log file, including the number of new
		molecule IDs and CPU time used by the command.

		Restrictions
		""""""""""""
		none
		@@ -112,5 +117,5 @@ Related commands
		Default
		"""""""

		The default keyword settings are compress = yes, single = no, and
		offset = -1.
		The default keyword settings are compress = yes, single = no,
		verbose = yes, and offset = -1.

+1 −1

Original line number	Diff line number	Diff line
		@@ -2518,7 +2518,7 @@ update molecule IDs, charges, types, special lists and all topology
		void FixBondReact::update_everything()
		{
		if (reset_mol_ids_flag)
		input->one("reset_mol_ids " + std::string(group->names[igroup]) + " verbose 0");
		input->one("reset_mol_ids " + std::string(group->names[igroup]) + " verbose no");

		int *type = atom->type;

+5 −3

Original line number	Diff line number	Diff line
		@@ -79,12 +79,14 @@ void ResetMolIDs::command(int narg, char **arg)
		iarg += 2;
		} else if (strcmp(arg[iarg],"verbose") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal reset_mol_ids command");
		verbose = utils::inumeric(FLERR,arg[iarg+1],1,lmp);
		if (strcmp(arg[iarg+1],"yes") == 0) verbose = 1;
		else if (strcmp(arg[iarg+1],"no") == 0) verbose = 0;
		else error->all(FLERR,"Illegal reset_mol_ids command");
		iarg += 2;
		} else error->all(FLERR,"Illegal reset_mol_ids command");
		}

		if (verbose == 1 && comm->me == 0) utils::logmesg(lmp,"Resetting molecule IDs ...\n");
		if (verbose && (comm->me == 0)) utils::logmesg(lmp,"Resetting molecule IDs ...\n");

		// record wall time for resetting molecule IDs

		@@ -208,7 +210,7 @@ void ResetMolIDs::command(int narg, char **arg)

		MPI_Barrier(world);

		if (verbose == 1 && comm->me == 0) {
		if (verbose && (comm->me == 0)) {
		if (nchunk < 0)
		utils::logmesg(lmp,fmt::format(" number of new molecule IDs = unknown\n"));
		else