[cctbxbb] Find special positions for a spacegroup in sgtbx

Pavel Afonine pafonine at lbl.gov
Sun Mar 22 08:51:27 PDT 2020

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 
> https://github.com/tristanic/chimerax-clipper/blob/master/src/geometry/symmetry_axes.py 
> - should be fairly straightforward to port the logic to CCTBX.
> On 2020-03-22 12:00, Collins, Steve (DLSLtd,RAL,SCI) wrote:
>> Hello,
>> 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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