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Hi all,
We have a slight problem here with an mtz-file coming from mosflm
through sortmtz and destined for scala. scala complains with the
following error-message:
Scala: *** batches not assigned to datasets ***
the (relevant) header info of the input-mtz is:
<quote>
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Unspecified
Unspecified
Unspecified
97.7664 165.8147 288.9245 90.0000 90.0000 90.0000
1.00000
<..snip..>
* Number of Batches = 720
* Column Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH
LP MPART
* Column Types :
H H H Y B J Q J Q 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
</quote>
the problem seems to be the dataset association. Other datasets (that
scala willingly processes) integrated identically have an association of
all columns with dataset 0; so does the same dataset when less frames
are processed.
We tried DNAME/XNAME in mosflm and it made no difference.
trying to fix this problem with CAD doesn't work as it does not like
unmerged files and sftools or mtzutils seem to lack the ability to edit
dataset associations.
Any ideas what causes this problem?
Any ideas how to fix the file?
Thanks
Jens
