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 & XNAME & 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 e.g. 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> XNAME <crystalname> 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> XNAME <crystalname> DNAME <datasetname>
Set or reset project/crystal/dataset names for these batches. PROJECT, CRYSTAL and DATASET can be used as alternatives to PNAME, XNAME and DNAME.

Only one editing option can be given for each BATCH command (apart from PNAME, XNAME 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.