XDS-CORRECT and Aimless use 1. different scaling models - CORRECT includes a poorly documented correction across the detector plane not present in Aimless: this may or may not be a Good Thing
2. different outlier rejection algorithms - XDS seems to reject more observations 3. different “correction” of the sigma(I) estimates - XDS seems to do a better job at this In practice, the differences are likely to be marginal, and it is hard to decide which is better Phil > On 21 Nov 2016, at 11:13, Tim Gruene <tim.gru...@psi.ch> wrote: > > Dear Nishant, > > XDS_ASCII.HKL contains corrected, scaled, but not merged reflections. > You can specifically ask XDS to merge your data, but I would not do so unless > really necessary - you loose a lot of information. > > I would like to offer a different opinion to Graeme's: > You can read XDS_ASCII.HKL into pointless and aimless and provide aimless > with > the option 'onlymerge'. This way aimless merges the data, but it does not > rescale them. > > XDS performs a couple of corrections in the CORRECT step, the output of which > is XDS_ASCII.HKL. And while XDS is extremely well documented, I am not sure > aimless takes into account how XDS treats the data. I would therefore trust > the step of scaling to the same author and continue with XDS_ASCII.HKL. > > Best, > Tim > > > On Monday, November 21, 2016 11:37:15 AM Nishant Varshney wrote: >> Dear All, >> >> Just to understand more, the XDS_ASCII.HKL file generated after running XDS >> contains scaled and merged reflections? >> >> Moreover, what happens exactly, if you use XDS_ASCII.HKL file in AIMLESS >> instead of INTEGRATE.HKL file?? >> >> I ran AIMLESS separately, one using already scaled XDS_ASCII.HKL and >> another using INTEGRATE.HKL and I found that in the run using XDS_ASCII.HKL >> little lesser total number of observation but marginally better statistics. >> >> Thanks >> Nishant >> >> On Thu, Nov 17, 2016 at 10:08 PM, Andreas Forster <docandr...@gmail.com> >> >> wrote: >>> Dear Wei, >>> >>> if you process your data with XDS, the best is probably to do the scaling >>> in XDS (CORRECT) and be done with it. If you want to use Aimless for >>> merging, you can turn off scaling with the ONLYMERGE keyword or use SCALES >>> CONSTANT. >>> >>> All best. >>> >>> >>> Andreas >>> >>> On Thu, Nov 17, 2016 at 9:40 PM, Wei Wang <ww2...@columbia.edu> wrote: >>>> Hi, >>>> >>>> Is there a way to let xds_par use less than all processors/threads on the >>>> machine? Sometimes I would like to process something else while XDS is >>>> running. >>>> >>>> Another question is related to the scaling procedure. My understanding is >>>> that the XDS already does the scaling during correction. So if I follow >>>> the >>>> XDS-Aimless route, then probably I should let Aimless do "skip scaling >>>> and >>>> only merge"? Please elucidate me on this issue. >>>> >>>> Regards, >>>> >>>> Wei >> >> -- >> Dr. Nishant Kumar Varshney, >> IISc-ICTP Fellow >> XRD2 Beamline, Elettra-Sincrotrone, >> In Area Science Park, >> Basovizza, S.S. 14, Km 163,5, >> 34012 Trieste, Italy >> +39-040-375 8737 (office ESP4 P1 031) >> +39-040-375-8435 (XRD2 beamline) >> +39 3318809798 (Mobile) > -- > -- > Paul Scherrer Institut > Dr. Tim Gruene > - persoenlich - > Principal Investigator > Biology and Chemistry > OFLC/102 > CH-5232 Villigen PSI > > Phone: +41 (0)56 310 5297 > > GPG Key ID = A46BEE1A >
