[cctbxbb] Find nearest orthonormal matrix

Oleg Dolomanov oleg_dolomanov at hotmail.com
Mon Jan 25 15:14:56 PST 2021

Hi Rob,

not sure what is the application you are looking for, but take a look at scitbx/math/superimpose.py

From: cctbxbb-bounces at phenix-online.org <cctbxbb-bounces at phenix-online.org> on behalf of Robert Oeffner <rdo20 at cam.ac.uk>
Sent: 25 January 2021 22:51
To: cctbx mailing list <cctbxbb at phenix-online.org>
Subject: [cctbxbb] Find nearest orthonormal matrix

Does the CCTBX has a routine for that? I didn't find anything in the
scitbx module. But I came across a procedure online here:


If not already in the CCTBX I plan to include a pythonic version of it
within the next few days.


Robert Oeffner, Ph.D.
Research Associate, The Read Group
Department of Haematology,
Cambridge Institute for Medical Research
University of Cambridge
Cambridge Biomedical Campus
The Keith Peters Building
Hills Road
Cambridge CB2 0XY
tel: +44(0)1223 763234

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