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lammps
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require an atom map for compute voronoi/atom occupation 

(cherry picked from commit 2b53f80392)
This commit is contained in:
Axel Kohlmeyer 2016-09-09 07:37:53 -04:00
parent dd34feb2bd
commit 16323ba391
1 changed files with 3 additions and 0 deletions
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3
src/VORONOI/compute_voronoi_atom.cpp
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@ -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;