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:
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<a name="outREBATCH"><h3>Output File</h3></a>
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*** Wrong batch! batch number in file is 3, batch number from internal
lookup 1
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REBATCH: *** Crazy batch number ***
REBATCH: *** Crazy batch number ***
Times: User: 0.6s System: 0.0s Elapsed: 0:01
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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
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###############################################################
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### CCP4 7.0.042: MTZDUMP version 1.1 : ##
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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.
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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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