[cctbxbb] cctbx.miller.complete_array() bug?
luc_j_bourhis at mac.com
Thu Jul 12 08:37:46 PDT 2012
> As you can see the index (0, 1, 2) is added with zero amplitude where instead
> 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 it
> looks like the complete_array method does not honor symmetrically equivalent
> 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.
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