bond/react: actually make reset_mol_ids the default (01dd80f3) · Commits · 郑智淋 / lammps

src/USER-REACTION/fix_bond_react.cpp

+10 −11

Original line number	Diff line number	Diff line
		@@ -168,21 +168,20 @@ FixBondReact::FixBondReact(LAMMPS lmp, int narg, char *arg) :
		} 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) { // default
		delete reset_mol_ids;
		reset_mol_ids = new ResetMolIDs(lmp);
		reset_mol_ids->create_computes(id,group->names[igroup]);
		iarg += 2;
		}
		if (strcmp(arg[iarg+1],"no") == 0) {
		reset_mol_ids_flag = 0;
		if (strcmp(arg[iarg+1],"yes") == 0) ; // 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");
		}

		if (reset_mol_ids_flag) {
		delete reset_mol_ids;
		reset_mol_ids = new ResetMolIDs(lmp);
		reset_mol_ids->create_computes(id,group->names[igroup]);
		}

		// set up common variables as vectors of length 'nreacts'
		// nevery, cutoff, onemol, twomol, superimpose file

		@@ -245,7 +244,7 @@ FixBondReact::FixBondReact(LAMMPS lmp, int narg, char *arg) :

		int n = strlen(arg[iarg]) + 1;
		if (n > MAXLINE) error->all(FLERR,"Reaction name (react-ID) is too long (limit: 256 characters)");
		strncpy(rxn_name[rxn],arg[iarg++],n);
		strcpy(rxn_name[rxn],arg[iarg++]);

		int groupid = group->find(arg[iarg++]);
		if (groupid == -1) error->all(FLERR,"Could not find fix group ID");