[cctbxbb] Find special positions for a spacegroup in sgtbx

[Gildea, Richard (DLSLtd,RAL,LSCI)]

Hi Steve,

It looks like there is a "wyckoff_table" method of the sgtbx.space_group_info object:

>>> sgi = sgtbx.space_group_info("P m m m")
>>> w = sgi.wyckoff_table()
>>> w.size()
27

Here is an example of it being used for a Wyckoff position server:

https://github.com/cctbx/cctbx_project/blob/0385ba220080aebda3b9a2b0be51169de1db0182/cctbx/web/wyckoff.py

https://cci.lbl.gov/cctbx/wyckoff.html

Cheers,

Richard

Dr Richard Gildea
Data Analysis Scientist
Tel: +441235 77 8078

Diamond Light Source Ltd.
Diamond House
Harwell Science & Innovation Campus
Didcot
Oxfordshire
OX11 0DE
________________________________
From: cctbxbb-bounces at phenix-online.org <cctbxbb-bounces at phenix-online.org> on behalf of Collins, Steve (DLSLtd,RAL,SCI) <steve.collins at diamond.ac.uk>
Sent: 22 March 2020 12:00
To: cctbxbb at phenix-online.org <cctbxbb at phenix-online.org>
Subject: [cctbxbb] Find special positions for a spacegroup in sgtbx

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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