require an atom map for compute voronoi/atom occupation (16323ba3) · Commits · 郑智淋 / lammps

src/VORONOI/compute_voronoi_atom.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -127,6 +127,9 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS lmp, int narg, char *arg) :
		if (occupation && ( surface!=VOROSURF_NONE \|\| maxedge>0 ) )
		error->all(FLERR,"Illegal compute voronoi/atom command (occupation and (surface or edges))");

		if (occupation && (atom->map_style == 0))
		error->all(FLERR,"Compute voronoi/atom occupation requires an atom map, see atom_modify");

		nmax = rmax = 0;
		edge = rfield = sendvector = NULL;
		voro = NULL;