[cctbxbb] Find special positions for a spacegroup in sgtbx
Gildea, Richard (DLSLtd,RAL,LSCI)
richard.gildea at diamond.ac.uk
Mon Mar 23 02:54:19 PDT 2020
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()
Here is an example of it being used for a Wyckoff position server:
Dr Richard Gildea
Data Analysis Scientist
Tel: +441235 77 8078
Diamond Light Source Ltd.
Harwell Science & Innovation Campus
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
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!
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