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:-
The program will also patch the detector limits in the batch headers. These are needed for the detector scaling options in Scala.
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
Editing options are:
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.
- 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 these batches.
- Include these batches: the first INCLUDE command will reject all other batches.
- 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.