REBATCH is old and I can’t remember how it works :-(
> On 6 Jul 2017, at 15:18, Graeme Winter <[email protected]> wrote: > > 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 <[email protected]> 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 <[email protected]> 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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