REBATCH (CCP4: Supported Program)
NAME
rebatch
- alter batch numbers and other batch information in an unmerged MTZ file (saves re-running
Mosflm).
SYNOPSIS
rebatch HKLIN
foo_in.mtz
HKLOUT
foo_out.mtz
[Keyworded input]
DESCRIPTION
A program to alter batch numbers in an unmerged MTZ file. This may be
necessary to give different batches number to all your MTZ files
(saves running Mosflm again).
If datasets are defined in the header, or if BATCH PNAME & DNAME
commands are given, then the dataset cell dimension and wavelength
properties will be checked and reset if necessary. This allows the
file to be fixed up if these properties have not been properly set by
eg Mosflm. Priority for setting the dataset cell & wavelength is:-
- Values set explicitly with CELL or WAVELENGTH commands
- Values present in input file as dataset properties
- Values from the batch headers: these are checked for consistency
within batches belonging to each dataset, and warnings are printed if
inconsistency is found
The program will also patch the detector limits in the batch headers.These are
needed for the detector scaling options in Scala.
KEYWORDED INPUT
The various data control lines are identified by keywords. Only the first
4 letters of each keyword are necessary. Most keywords are optional.
BATCH, TITLE,
HISTORY, DETECTOR,
CELL, WAVELENGTH,
END
BATCH <batch_range | batch_list | ALL> ADD <nadd> | START <nstart> | REJECT | INCLUDE | MAXWIDTH | PNAME <projectname> DNAME <datasetname>
Define batch number editing for either a range of batches (b1 TO b2),
a list of batches ( b1 b2 b3 ...), or ALL [default].
Editing options are:
- ADD <nadd>
-
Add <nadd> to the batch number for all batches specified.
Note that <nadd> may be negative, but the resulting
batch numbers must all be .gt. 0
- START <nstart>
-
Renumber all batches matching the specification serially from <nstart>,
e.g. if the file contains batches 100, 101, 102, 110, 111, then the command
BATCH 1 TO 200 START 1000 will renumber them to 1000, 1001, 1002, 1003, 1004
- REJECT
-
Reject these batches.
- INCLUDE
-
Include these batches: the first INCLUDE
command will reject all other batches.
- MAXWIDTH
-
Rejects reflections having width larger than that
specified for each input batch
- PNAME <projectname> DNAME <datasetname>
-
Set or reset project name/dataset name for these batches.
Only one editing option can be given for each BATCH command (apart
from PNAME and DNAME, which should be given together), but a series of
BATCH commands may be given, and have a cumulative effect.
TITLE <title>
New title for file HKLIN, to be put in main MTZ header.
HISTORY <history>
New history record for file HKLIN.
DETECTOR <xmin> <xmax> <ymin> <ymax>
Reset limits of detector coordinates XDET, YDET for all batches. These are
needed for the detector scaling options in Scala.
CELL <a> <b> <c> <alpha> <beta> <gamma>
Reset cell dimensions for the file header and all datasets. Batch cell
dimensions are not altered.
WAVELENGTH <lambda>
Reset wavelength for all datasets. Batch wavelengths are not altered.
END
End keyworded input. EOF will also work.
SEE ALSO
scala
EXAMPLES
A unix example file is available on $CEXAM/unix/runnable/
rebatch