HI Phil, Yes, probably. However it’s still a mystery I would like to understand. Also, I use REBATCH for lots of things not just trimming data sets (i.e. manually updating BATCH numbers) and - this is the real fun one - if I rerun the processing with 900 images REBATCH works fine!
… following this train of thought … Could this be as simple as MAXBAT needing to be reassigned / code recompiled? In this happy world of 100,000 image + data sets guess 5,000 images may not be enough (though the program does not check whether #batches > MAXBAT) Anyhow, I suspect that the kernel of your message, that after 2.3 decades there are better tools available, is almost certainly correct. Will look elsewhere. Thanks & best wishes Graeme > On 6 Jul 2017, at 15:10, Phil Evans <p...@mrc-lmb.cam.ac.uk> wrote: > > REBATCH should generally be replaceable by Pointless I think > > Latest latest Pointless (prerelease update 043, version 1.11.3) removes batch > headers for leading or trailing batch numbers which are not present in the > reflection list (for you, Graeme) > > > > >> On 6 Jul 2017, at 15:04, Graeme Winter <graeme.win...@diamond.ac.uk> wrote: >> >> Afternoon all, >> >> Technical harking back to the 90’s FORTRAN CCP4 question if I may >> >> I have an MTZ file which has no spots on first couple of images, so the >> batch headers at the start exist but there are no BATCH values which >> correspond to these in the actual reflection data >> >> I have been bashing my head against the wall trying to get away from this >> error: >> >> <!--SUMMARY_END--></FONT></B> >> <hr> >> <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> >> >> <a name="outREBATCH"><h3>Output File</h3></a> >> <!--SUMMARY_END--></FONT></B> >> >> *** Wrong batch! batch number in file is 3, batch number from internal >> lookup 1 >> >> <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> >> REBATCH: *** Crazy batch number *** >> REBATCH: *** Crazy batch number *** >> Times: User: 0.6s System: 0.0s Elapsed: 0:01 >> </pre> >> </html> >> <!--SUMMARY_END--></FONT></B> >> >> Does anyone out there know how one should “fix” this? >> >> MTZDUMP output follows, which all looks sensible to me… >> >> I also find the following at the top of the source code ;o) >> >> C REBATCH >> C Copyright (C) 1994 Phil Evans >> >> However I am certain other experts out there will also be able to help >> >> I’ve worked my way through the source code but can’t really work out what is >> happening here... >> >> Cheers Graeme >> >> <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> >> <html> <!-- CCP4 HTML LOGFILE --> >> <hr> >> <!--SUMMARY_END--></FONT></B> >> <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> >> <pre> >> >> >> >> ############################################################### >> ############################################################### >> ############################################################### >> ### CCP4 7.0.042: MTZDUMP version 1.1 : ## >> ############################################################### >> User: graeme Run date: 6/ 7/2017 Run time: 14:59:21 >> >> >> Please reference: Collaborative Computational Project, Number 4. 2011. >> "Overview of the CCP4 suite and current developments". Acta Cryst. D67, >> 235-242. >> as well as any specific reference in the program write-up. >> >> <!--SUMMARY_END--></FONT></B> >> >> OPENED INPUT MTZ FILE >> Logical Name: HKLIN Filename: integrated.mtz >> >> * Title: >> >> from dials.export_mtz >> >> * Base dataset: >> >> 0 HKL_base >> HKL_base >> HKL_base >> >> * Number of Datasets = 1 >> >> * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: >> >> 1 DIALS >> XTAL >> FROMDIALS >> 54.2171 57.9174 66.5815 90.0000 90.0000 90.0000 >> 0.96770 >> >> * Number of Columns = 17 >> >> * Number of Reflections = 2004565 >> >> * Missing value set to NaN in input mtz file >> >> * Number of Batches = 12000 >> >> * HISTORY for current MTZ file : >> >> From DIALS 1.dev.1541-ge526b95f, run on 06/07/2017 at 13:55:27 >> >> * Column Labels : >> >> H K L M/ISYM BATCH IPR SIGIPR I SIGI BG SIGBG FRACTIONCALC XDET YDET ROT LP >> DQE >> >> * Column Types : >> >> H H H Y B J Q J Q R R R R R R R R >> >> * Associated datasets : >> >> 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 >> >> * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) >> >> 54.2171 57.9174 66.5815 90.0000 90.0000 90.0000 >> >> * Resolution Range : >> >> 0.00052 0.68412 ( 43.698 - 1.209 A ) >> >> * Sort Order : >> >> 0 0 0 0 0 >> >> * Space group = 'P222' (number 16) >> >> >> >> >> Batch number: >> 1 Batch 1 >> Batch number: >> 2 Batch 2 >> Batch number: >> 3 Batch 3 >> Batch number: >> 4 Batch 4 >> Batch number: >> 5 Batch 5 >> Batch number: >> 6 Batch 6 >> Batch number: >> 7 Batch 7 >> Batch number: >> 8 Batch 8 >> Batch number: >> 9 Batch 9 >> >> ——————8<—————— >> >> Batch number: >> 11997 Batch 11997 >> Batch number: >> 11998 Batch 11998 >> Batch number: >> 11999 Batch 11999 >> Batch number: >> 12000 Batch 12000 >> >> M/ISYM located at column 4 >> >> BATCH located at column 5 >> >> >> OVERALL FILE STATISTICS for resolution range 0.001 - 0.684 >> ======================= >> >> >> Col Sort Min Max Num % Mean Mean Resolution Type >> Column >> num order Missing complete abs. Low High >> label >> >> 1 NONE 0 36 0 100.00 15.0 15.0 43.70 1.21 H H >> 2 NONE 0 39 0 100.00 16.6 16.6 43.70 1.21 H K >> 3 NONE 0 49 0 100.00 18.2 18.2 43.70 1.21 H L >> 4 NONE 1 8 0 100.00 4.4 4.4 43.70 1.21 Y >> M/ISYM >> 5 ASC 3 11998 0 100.00 5997.2 5997.2 43.70 1.21 B >> BATCH >> 6 NONE -1.6 894.4 0 100.00 14.30 14.31 43.70 1.21 J IPR >> 7 NONE 0.0 16.5 0 100.00 1.92 1.92 43.70 1.21 Q >> SIGIPR >> 8 NONE -5.8 982.8 0 100.00 15.95 16.09 43.70 1.21 J I >> 9 NONE 0.0 17.4 0 100.00 2.38 2.38 43.70 1.21 Q >> SIGI >> 10 NONE 0.0 140.2 0 100.00 6.29 6.29 43.70 1.21 R BG >> 11 NONE 0.0 13.4 0 100.00 2.59 2.59 43.70 1.21 R >> SIGBG >> 12 BOTH 1.0 1.0 0 100.00 1.00 1.00 43.70 1.21 R >> FRACTIONCALC >> 13 NONE 7.5 2062.3 0 100.00 1032.71 1032.71 43.70 1.21 R >> XDET >> 14 NONE 6.9 2160.1 0 100.00 1084.27 1084.27 43.70 1.21 R >> YDET >> 15 NONE 0.2 1199.8 0 100.00 599.47 599.47 43.70 1.21 R ROT >> 16 NONE 0.0 0.7 0 100.00 0.44 0.44 43.70 1.21 R LP >> 17 NONE 0.8 0.9 0 100.00 0.87 0.87 43.70 1.21 R DQE >> >> >> No. of reflections used in FILE STATISTICS 2004565 >> >> >> >> >> >> >> -- >> This e-mail and any attachments may contain confidential, copyright and or >> privileged material, and are for the use of the intended addressee only. 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