[cctbxbb] Find special positions for a spacegroup in sgtbx
pafonine at lbl.gov
Sun Mar 22 08:53:29 PDT 2020
@Steve: if interested, I can send you an example. Otherwise, grepping in
cctbx code base for 'spacial position' will yield a ton of examples.
On 3/22/20 08:51, Pavel Afonine wrote:
> Hi Tristan,
> in CCTBX you can find if an atom (or, generally, a point in space)
> belongs to a special position.
> On 3/22/20 05:49, Tristan Croll wrote:
>> If there isn't already a pre-existing method in CCTBX, I recently did
>> something along these lines using ChimeraX and Clipper (drawing all
>> the symmetry axes in a unit cell - see attached example). The source
>> code is at
>> - should be fairly straightforward to port the logic to CCTBX.
>> On 2020-03-22 12:00, Collins, Steve (DLSLtd,RAL,SCI) wrote:
>>> I'm trying to find something I can run from Python to get all the
>>> special (high-symmetry) positions and usual (e.g. Wyckoff) labels
>>> for a particular space group. I can't find this in the sgtbx
>>> documentation. Does anyone know if it can be done? Or maybe a
>>> different package?
>>> Thanks - and stay safe!
>>> Steve Collins
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