Dear Alaa, the graphical tool cctbx.multiplicity_viewer, part of DIALS, is a very good graphical tool to give you and idea about completeness. It reads XDS_ASCII.HKL, and displays the spots, as well as missing spots up to the given resolution. It is probably only one line of code to print the spots and the missing spots to a file (although this wouldn't provide you with statistics).
@DIALS: one great tool for this viewer would be to show the direct beam, which at least in XDS_ASCII.HKL is given in the header. Best, Tim On Tue, 9 Dec 2025 17:43:44 +0100 Alaa Shaikhqasem <[email protected]> wrote: > Dear CCP4BB community, > > I have collected several partial rotation wedges from the same > crystal, and each wedge was processed separately in XDS. From each > processing run, I know the experimental completeness (i.e., the > fraction of reflections actually observed). > > I would like to determine the theoretical/predicted completeness for > each wedge, meaning: how many reflections should be > measurable from that specific rotation range, given the crystal > symmetry and geometry, regardless of whether they were actually > observed. > > Specifically: > > * Is there a way in XDS to compute the expected number of reflections > for an arbitrary rotation range (e.g., from angle X° to > Y°)? > > * Can XDS output the theoretical completeness of such a wedge > relative to a full 360° dataset? > > * If not directly available in XDS, what tools or workflow would you > recommend to calculate this? > > My goal is to compare the experimental completeness per wedge with the > predicted completeness of that same wedge, to understand > how much coverage is intrinsically possible from that rotation > interval. > > Any suggestions, especially for doing this within XDS or with related > tools, would be greatly appreciated. > > Thank you! > Alaa > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Core Facility Crystal Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 https://ccsa.univie.ac.at GPG Key ID = A46BEE1A ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
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