bond/react:reset_mol_ids keyword (57f639c0) · Commits · 郑智淋 / lammps

src/USER-REACTION/fix_bond_react.cpp

+14 −2

Original line number	Diff line number	Diff line
		@@ -144,7 +144,8 @@ FixBondReact::FixBondReact(LAMMPS lmp, int narg, char *arg) :

		int iarg = 3;
		stabilization_flag = 0;
		int num_common_keywords = 1;
		reset_mol_ids_flag = 1;
		int num_common_keywords = 2;
		for (int m = 0; m < num_common_keywords; m++) {
		if (strcmp(arg[iarg],"stabilization") == 0) {
		if (strcmp(arg[iarg+1],"no") == 0) {
		@@ -162,6 +163,14 @@ FixBondReact::FixBondReact(LAMMPS lmp, int narg, char *arg) :
		nve_limit_xmax = arg[iarg+3];
		iarg += 4;
		}
		} else if (strcmp(arg[iarg],"reset_mol_ids") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: "
		"'reset_mol_ids' keyword has too few arguments");
		if (strcmp(arg[iarg+1],"yes") == 0) iarg += 2; //default
		if (strcmp(arg[iarg+1],"no") == 0) {
		reset_mol_ids_flag = 0;
		iarg += 2;
		}
		} else if (strcmp(arg[iarg],"react") == 0) {
		break;
		} else error->all(FLERR,"Illegal fix bond/react command: unknown keyword");
		@@ -2503,11 +2512,14 @@ void FixBondReact::ghost_glovecast()
		}

		/* ----------------------------------------------------------------------
		update charges, types, special lists and all topology
		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]));

		int *type = atom->type;

		int nlocal = atom->nlocal;