Hi Graeme On 24 November 2017 at 06:33, Graeme Winter <graeme.win...@diamond.ac.uk> wrote:
> > Despite appearances people do not like to contact authors of software > packages to complain. > As a developer I would never consider constructive user feedback as a complaint. Feedback is a critical component of the software development process and I think I speak for all developers in only wishing that there was a lot more of it! I have been asked on several occasions to incorporate the anisotropy > correction into xia2 as it 'always makes things better', and have resisted > on the grounds that the purpose of the package is to faithfully analyse the > data as provided and provide uncorrected intensities as output. The > corrections should ideally be performed within the downstream software, > since they then know exactly what has happened to the measurements and will > make fewer (ideally no) incorrect assumptions. > This assumes that it make sense to perform the corrections downstream of processing. In the case of anisotropy this may not be the case: the anisotropy correction is likely to be intimately linked with the batch scaling and error model, so that it only makes sense to incorporate the anisotropy correction as an integral component of the processing pipeline, not downstream. It's already routine to write out multiple versions of e.g. phases, > weights, sigma values etc based on different assumptions and flag then > accordingly - perhaps we should be doing the same with modified > intensities, so that packages which require the unmodified values could > ignore the corrected ones. That would avoid the need for any health > warnings and ensure changes in the wider environment do not invalidate > assumptions... > I totally agree! STARANISO has the option to transfer over all the uncorrected data and append the corrected data to it. This used to be the default but is no longer (you have to check a box to activate it), because users seemed to get confused by having too many MTZ columns to choose from! > Obviously, all of the above is my humble opinion and other opinions are > equally valid. > Likewise! Regards -- Ian
