Hi Rob, I don't know the most elegant way of doing this but this methods of xray.structure: def closest_distances(..) could probably serve as a source of solution ideas: if you know a coordinate inside ASU where you'd like to move your atoms from elsewhere, you could probably use embedded into that function class class map_next_to_model_and_find_closest_distances(..) Hope this helps to get started! Pavel On 11/7/24 10:39, [email protected] wrote:
Hi, I'm trying to work out how to cluster atomic coordinates into one asymmetric unit in a crystal for a given spacegroup rather than the atomic coordinates placed in arbitrary asymmetric unit copies in the unit cell. I think the tools to be used must be in cctbx.crystal.direct_space_asu and I have been trying but failed to understand how the test tst_crystal_asu_clusters.py works. Is there already a phenix or cctbx program that can do this?
Many thanks,
Robert _______________________________________________ cctbxbb mailing list -- [email protected] To unsubscribe send an email to [email protected]