reset_mol_ids: unique created computes (6fc2ab07) · Commits · 郑智淋 / lammps

src/USER-REACTION/fix_bond_react.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -171,7 +171,7 @@ FixBondReact::FixBondReact(LAMMPS lmp, int narg, char *arg) :
		if (strcmp(arg[iarg+1],"yes") == 0) { // default
		delete reset_mol_ids;
		reset_mol_ids = new ResetMolIDs(lmp);
		reset_mol_ids->create_computes(group->names[igroup]);
		reset_mol_ids->create_computes(id,group->names[igroup]);
		iarg += 2;
		}
		if (strcmp(arg[iarg+1],"no") == 0) {

+6 −5

Original line number	Diff line number	Diff line
		@@ -116,7 +116,7 @@ void ResetMolIDs::command(int narg, char **arg)

		// create computes

		create_computes(groupid);
		create_computes(NULL,groupid);

		// reset molecule IDs

		@@ -140,22 +140,23 @@ void ResetMolIDs::command(int narg, char **arg)
		create computes used by reset_mol_ids
		------------------------------------------------------------------------- */

		void ResetMolIDs::create_computes(char *groupid)
		void ResetMolIDs::create_computes(char fixid, char groupid)
		{
		int igroup = group->find(groupid);
		if (igroup == -1) error->all(FLERR,"Could not find reset_mol_ids group ID");
		groupbit = group->bitmask[igroup];

		// create instances of compute fragment/atom, compute reduce (if needed),
		// and compute chunk/atom. all use the group-ID for this command
		// and compute chunk/atom. all use the group-ID for this command.
		// 'fixid' allows for creating independent instances of the computes

		idfrag = "reset_mol_ids_FRAGMENT_ATOM";
		idfrag = fmt::format("{}_reset_mol_ids_FRAGMENT_ATOM",fixid);
		if (singleflag)
		modify->add_compute(fmt::format("{} {} fragment/atom single yes",idfrag,groupid));
		else
		modify->add_compute(fmt::format("{} {} fragment/atom single no",idfrag,groupid));

		idchunk = "reset_mol_ids_CHUNK_ATOM";
		idchunk = fmt::format("{}_reset_mol_ids_CHUNK_ATOM",fixid);
		if (compressflag)
		modify->add_compute(fmt::format("{} {} chunk/atom molecule compress yes",
		idchunk,groupid));

+1 −1

Original line number	Diff line number	Diff line
		@@ -30,7 +30,7 @@ class ResetMolIDs : protected Pointers {
		ResetMolIDs(class LAMMPS *);
		~ResetMolIDs();
		void command(int, char **);
		void create_computes(char *);
		void create_computes(char , char );
		void reset();

		private: