more strict argument checking and initializing output data to zero (f81b963a) · Commits · 郑智淋 / lammps

src/USER-PTM/compute_ptm_atom.cpp

+5 −1

Original line number	Diff line number	Diff line
		@@ -62,7 +62,7 @@ static const char cite_user_ptm_package[] =

		ComputePTMAtom::ComputePTMAtom(LAMMPS lmp, int narg, char *arg)
		: Compute(lmp, narg, arg), list(NULL), output(NULL) {
		if (narg < 5)
		if (narg < 5 \|\| narg > 6)
		error->all(FLERR, "Illegal compute ptm/atom command");

		char *structures = arg[3];
		@@ -283,6 +283,10 @@ void ComputePTMAtom::compute_peratom() {
		int *mask = atom->mask;
		ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal, mask, group2bit};

		// zero output

		memset(output,0,nmaxNUM_COLUMNSsizeof(double));

		for (int ii = 0; ii < inum; ii++) {

		int i = ilist[ii];