Thanks everyone for your replies. cheers Nishant On Mon, Nov 21, 2016 at 6:03 PM, Wei Wang <ww2...@columbia.edu> wrote:
> My personal test shows that the different paths vary little with each > other, as long as the scaling is done only once. Another way could be what > is said on XDSwiki: Minimum I/Sigma=50, CORRECTIONS=MODULATION, NBATCH=1. > Then the XDS_ASCII.HKL is handed over to Aimless with default settings. > > One question raised is that how can I move the 'aliens' with Z>20 to > REMOVE.HKL? I didn't find answer yet. Maybe I didn't read carefully over > the documents, but I would appreciate it if someone can teach me. > > Regards, > > Wei > > > On Mon, Nov 21, 2016 at 6:13 AM, 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 >> >> > -- 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)
