[cctbxbb] Extracting data from MTZ

[email protected] Graeme.Winter at diamond.ac.uk
Tue Aug 14 03:54:00 PDT 2018


HI David

dials/command_line/rfactor.py contains some useful hints - you want to work with miller arrays and common sets

All the best Graeme



> On 14 Aug 2018, at 11:37, David Waterman <dgwaterman at gmail.com> wrote:
> 
> Hi all,
> 
> I have a script that extracts Fobs and Fcalc from an MTZ file produced by Refmac for some analysis. I was just doing this in a trivial way:
> 
>       fobs = m.extract_reals("F").data
>       fc = m.extract_reals("FC_ALL").data
> 
> and this worked fine, until I came across a file with missing observations, so that the lengths of fobs and fc do not match.
> 
> Can anybody advise a better way to do this please? I'm inexperienced with iotbx.mtz. I don't need anything other than the values of the structure factors, but I need each element of fobs and fc to contain the equivalent values.
> 
> Thanks
> 
> -- David
> _______________________________________________
> cctbxbb mailing list
> cctbxbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/cctbxbb


-- 
This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail.
Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. 
Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message.
Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom




More information about the cctbxbb mailing list