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