[cctbxbb] iterating over crystals

Phil Evans pre at mrc-lmb.cam.ac.uk
Sat Sep 16 01:28:05 PDT 2023


There are only 6 sets of cell dimension constraints, so it’s not hard to be explicit 
Phil

Sent from my iPad

> On 15 Sep 2023, at 19:59, David Waterman <dgwaterman at gmail.com> wrote:
> 
> 
> Hi folks,
> 
> I'm testing some code changes and would like to iterate over every space group and for each generate a random unit cell compatible with the Bravais symmetry. I've got the iteration sorted with space_group_symbol_iterator, but I'm not sure how best to generate some compatible unit cell from the space_group object. Is this something I could do easily with cctbx?
> 
> Cheers,
> -- David
> 
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