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[ccp4bb]: SCALA problems in CCP4 4.2



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Dear CCP4ers

We have had a number of reports of a problem with output MTZ files from
MOSFLM being fed into SCALA, which have arisen from changes made in both
programs for the 4.2 release.

SCALA now uses information about datasets in the input MTZ file. If
multiple datasets are present (from multiple runs of MOSFLM), the
default is to scale tham together but split them into separate output
files: this is intended for MAD datasets. In MOSFLM, if the user doesn't
specify project and dataset names for runs, then the program gives each
run a unique project and dataset name based on the date and time.

The problem occurs when these runs are sorted together and put into
SCALA. By default SCALA treats each dataset independently, and outputs
two MTZ files with names based on the dataset names from the input file:
this is confusing if you wanted to just scale all the data together. 

The ounce of prevention is to make sure that you explicitly set
appropriate project and dataset names when running MOSFLM, using the
PNAME & DNAME commands. 

The pound of cure (workaround) using the existing SCALA gui is to define
separate runs (the default "run 1 all" is OK for this purpose) and
assign this run to a single output project/dataset (ie delete all but
one dataset & give it a sensible name). Alternatively REBATCH can be
used to reset the project and dataset names before running (but be aware
that these options are not currently available through the REBATCH gui
and must be scripted manually). If you are running SCALA with a script,
add a command line

name project <project_name> dataset <dataset_name>

to force all data into a single dataset.

An updated version of the SCALA interface has a new option to combine
all input datasets into a single output dataset, which should solve the
problem. In addition future versions of MOSFLM will use "Unspecified" as
the default project and dataset names. (Both these changes will be in
the patch release 4.2.1; the SCALA interface is available via the CCP4
problems page). But the best practice is still to name your own projects
and datasets at the outset. 

Peter Briggs, Phil Evans.

--
_____________________________________________________
Peter J Briggs, pjx@ccp4.ac.uk   Tel: +44 1925 603826
CCP4,           ccp4@ccp4.ac.uk  Fax: +44 1925 603825
                http://www.ccp4.ac.uk/
Daresbury Laboratory, Daresbury, Warrington   WA4 4AD