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 > >
