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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