do not allow single bond/angle/dihedral definitions with illegal atom ID combinations (54a30962) · Commits · 郑智淋 / lammps

src/create_bonds.cpp

+7 −0

Original line number	Diff line number	Diff line
		@@ -75,6 +75,8 @@ void CreateBonds::command(int narg, char **arg)
		btype = force->inumeric(FLERR,arg[1]);
		batom1 = force->tnumeric(FLERR,arg[2]);
		batom2 = force->tnumeric(FLERR,arg[3]);
		if (batom1 == batom2)
		error->all(FLERR,"Illegal create_bonds command");
		iarg = 4;
		} else if (strcmp(arg[0],"single/angle") == 0) {
		style = SANGLE;
		@@ -83,6 +85,8 @@ void CreateBonds::command(int narg, char **arg)
		aatom1 = force->tnumeric(FLERR,arg[2]);
		aatom2 = force->tnumeric(FLERR,arg[3]);
		aatom3 = force->tnumeric(FLERR,arg[4]);
		if ((aatom1 == aatom2) \|\| (aatom1 == aatom3) \|\| (aatom2 == aatom3))
		error->all(FLERR,"Illegal create_bonds command");
		iarg = 5;
		} else if (strcmp(arg[0],"single/dihedral") == 0) {
		style = SDIHEDRAL;
		@@ -92,6 +96,9 @@ void CreateBonds::command(int narg, char **arg)
		datom2 = force->tnumeric(FLERR,arg[3]);
		datom3 = force->tnumeric(FLERR,arg[4]);
		datom4 = force->tnumeric(FLERR,arg[5]);
		if ((datom1 == datom2) \|\| (datom1 == datom3) \|\| (datom1 == datom4) \|\|
		(datom2 == datom3) \|\| (datom2 == datom4) \|\| (datom3 == datom4))
		error->all(FLERR,"Illegal create_bonds command");
		iarg = 6;
		} else error->all(FLERR,"Illegal create_bonds command");