Thanks Both,

What I really need is, for a given spacegroup (e.g. by number), the set of symmetry operators and a list of special positions with Wyckoff symbols. I guess it’s not too hard to calculate them but then I need to understand the definition of the Wyckoff symbols, so I just wondered it if it was already available to save me the job (and chance of errors!).

Some machine-readable version of the International Tables would be ideal.

Cheers!

Steve

@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

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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