support having the keyword special multiple times after pair in pair_modify (0613790b) · Commits · 郑智淋 / lammps

src/pair_hybrid.cpp

+10 −5

Original line number	Diff line number	Diff line
		@@ -859,14 +859,17 @@ void PairHybrid::modify_params(int narg, char **arg)
		iarg = 3;
		}

		// if 2nd keyword (after pair) is special:
		// invoke modify_special() for the sub-style
		// keywords "special" and "compute/tally" have to be listed directly
		// after "pair" but can be given multiple times

		again:

		if (iarg < narg && strcmp(arg[iarg],"special") == 0) {
		if (narg < iarg+5)
		error->all(FLERR,"Illegal pair_modify special command");
		modify_special(m,narg-iarg,&arg[iarg+1]);
		iarg += 5;
		goto again;
		}

		// if 2nd keyword (after pair) is compute/tally:
		@@ -881,11 +884,13 @@ void PairHybrid::modify_params(int narg, char **arg)
		compute_tally[m] = 0;
		} else error->all(FLERR,"Illegal pair_modify compute/tally command");
		iarg += 2;
		goto again;
		}

		// apply the remaining keywords to the base pair style itself and the
		// sub-style except for "pair" and "special".
		// the former is important for some keywords like "tail" or "compute"
		// apply the remaining keywords to the base pair style itself and
		// the sub-style except for "pair" and "special" or "compute/tally"
		// and their arguments. the former is important for some keywords
		// like "tail" or "compute"

		if (narg-iarg > 0) {
		Pair::modify_params(narg-iarg,&arg[iarg]);