Hi Rob, Have a look at this as well: https://www.sciencedirect.com/science/article/pii/S1053811915002670 https://gist.github.com/dokato/7a997b2a94a0ec6384a5fd0e91e45f8b HTH Peter On Mon, Jan 25, 2021 at 2:52 PM Robert Oeffner wrote:

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:

http://people.csail.mit.edu/bkph/articles/Nearest_Orthonormal_Matrix.pdf

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

Rob

-- 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 www.cimr.cam.ac.uk/investigators/read/index.html tel: +44(0)1223 763234

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