Re: [cctbxbb] MTZ object creation bug or feature?

Thank you, Huw, for your enlightening explanation of this behaviour. I'll make sure not to have adjacent F,SIGF and DANO,SIGDANO columns when creating mtz objects with cctbx. It always amazes me how such problems have been highlighted in the past on the bulletin boards. Rob On 30-03-2021 09:33, Huw Jenkins wrote:

Hi Rob,

...

On 30 Mar 2021, at 01:27, Robert Oeffner wrote:

Is this a bug, a well known feature or am I simply doing something wrong? This is certainly known (http://phenix-online.org/pipermail/phenixbb/2011-October/017772.html) - it's because when F,SIGF and DANO,SIGDANO are adjacent columns they are converted to F+/SIGF+,F-/SIGF- with Observation type: xray.reconstructed_amplitude

Adding:

for a in mtz1.mtz_object().as_miller_arrays(): if a.observation_type().__str__() == 'xray.reconstructed_amplitude': for i,hkl in enumerate(a.indices()): print('{:4d}{:4d}{:4d} {:0.2f} {:0.2f}'.format(hkl[0], hkl[1], hkl[2], a.data()[i], a.sigmas()[i]))

to your example code shows this:

1 -2 3 12.30 4.02 -1 2 -3 4.10 4.02 0 0 -3 39.45 85.31 0 0 3 13.15 85.31 1 2 3 3.15 3.24 -1 -2 -3 1.05 3.24 0 1 2 7.35 68.42 0 -1 -2 2.45 68.42 1 0 2 48.60 1.23 -1 0 -2 16.20 1.23

Best regards,

Huw _______________________________________________ cctbxbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/cctbxbb

-- 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 -- This email has been checked for viruses by AVG. https://www.avg.com