[cctbxbb] cctbx.miller.complete_array() bug?
phzwart at lbl.gov
Thu Jul 12 08:45:14 PDT 2012
In general, I use a 'map_to_asu' whenever possible, this avoids some
problems you illustrate, but isn't elegant.
On Thu, Jul 12, 2012 at 8:37 AM, Luc Bourhis <luc_j_bourhis at mac.com> wrote:
> Hi Jan,
> As you can see the index (0, 1, 2) is added with zero amplitude where
> the index (1, 0, 2) should be renamed to (0, 1, 2) as those two are
> symmetrically equivalent for any tetragonal spacegroup (like P4). So to me
> looks like the complete_array method does not honor symmetrically
> indices at all, where it should imho. What do you think on this issue?
> Considering the current implementation of method complete_array, it seems
> to me that the problem lies in method complete_set of class miller.set,
> that replaces (1, 0, 2) with (0, 1, 2) in your example for no particularly
> good reason I can see. The implementation of complete_array clearly assumes
> that complete_set should not do that. But then, the way complete_set is
> implemented, such surprises are bound to happen. A more involved algorithm
> is necessary there.
> I put that on the todo list.
> Best wishes,
> Luc Bourhis
> cctbxbb mailing list
> cctbxbb at phenix-online.org
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