Re: [cctbxbb] Unstable platform-dependent sort order for flex.sort_permutation

Hi Richard, I guess you need to extend it to also use the reflection intensity in the comparator if you really need reproducible sets :). Cheers, Oleg. ________________________________ From: [email protected] on behalf of [email protected] Sent: 18 November 2016 16:10:25 To: [email protected] Subject: Re: [cctbxbb] Unstable platform-dependent sort order for flex.sort_permutation Hi Oleg, The permutations would lead to the same sequence of miller indices, but in the context of an unmerged reflection array (i.e. miller.array.sort_permutation), then the data associated with those miller indices would not necessarily be in the same order. As the dataset is then split into two half-datasets, this difference in sort order leads to a different value of the calculate correlation coefficient between those two half datasets: https://github.com/cctbx/cctbx_project/blob/master/cctbx/miller/__init__.py#... Cheers, Richard Dr Richard Gildea Data Analysis Scientist Tel: +441235 77 8078 Diamond Light Source Ltd. Diamond House Harwell Science & Innovation Campus Didcot Oxfordshire OX11 0DE ________________________________ From: [email protected] [[email protected]] on behalf of [email protected] [[email protected]] Sent: 18 November 2016 15:59 To: cctbx mailing list Subject: Re: [cctbxbb] Unstable platform-dependent sort order for flex.sort_permutation Hi Richard, it is a bug only if the permutations do not lead to the same sequence. Otherwise you cannot expect to get the same sorting permutations for collections with redundant data on different platforms or even between different versions of compilers. Cheers, Oleg. ________________________________ From: [email protected] on behalf of [email protected] Sent: 18 November 2016 14:12:29 To: [email protected] Subject: [cctbxbb] Unstable platform-dependent sort order for flex.sort_permutation Hi, I've been trying to diagnose why the miller array cc_anom calculations seem to be platform dependent. I've narrowed this down to a variation in the sort order returned by flex.sort_permutation which is called from within miller.array.sort("packed_indices"). The following code demonstrates the problem and the different output I get on mac and Linux: Mac:

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from scitbx.array_family import flex a = flex.size_t([7, 1, 1, 5, 1, 3, 3, 7, 1, 7, 3, 3, 5, 7, 5, 5, 5, 1, 1, 1]) print list(flex.sort_permutation(a)) [1, 2, 4, 8, 17, 18, 19, 5, 6, 10, 11, 3, 12, 14, 15, 16, 0, 7, 9, 13]

Linux:

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from scitbx.array_family import flex a = flex.size_t([7, 1, 1, 5, 1, 3, 3, 7, 1, 7, 3, 3, 5, 7, 5, 5, 5, 1, 1, 1]) print list(flex.sort_permutation(a)) [19, 1, 2, 18, 4, 17, 8, 11, 10, 6, 5, 12, 14, 15, 16, 3, 9, 7, 13, 0]

Is it known/expected for the sort order to be platform dependent, or is this a bug? Here is the relevant code for flex.sort_permutation(): https://github.com/cctbx/cctbx_project/blob/master/scitbx/array_family/sort.... Cheers, Richard Dr Richard Gildea Data Analysis Scientist Tel: +441235 77 8078 Diamond Light Source Ltd. Diamond House Harwell Science & Innovation Campus Didcot Oxfordshire OX11 0DE -- 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 _______________________________________________ cctbxbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/cctbxbb _______________________________________________ cctbxbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/cctbxbb