[cctbxbb] Find special positions for a spacegroup in sgtbx

Pavel Afonine 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.
Pavel

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.
>
> Pavel
>
> 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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