Hi,
We have been using CrystalClear (from MSC) to collect and process our
data, the processing of data uses DTrek. We output our final
reflections to ScalUnav.ref file without headers. The data is scaled
and unaveraged at this point, and the data format is 3I5 2F8 where the
decimal point various.
Example of ScalUnav.ref (file has no header):
0 0 17 2924.65 845.787
0 0 18 92980.5 3094.34
0 0 19 1653.01 1277.32
0 0 20 38909.4 1383.79
0 0 21 472.282 498.906
0 0 22 88923.6 2854.46
0 0 23 915.618 483.661
According to the tutorial for CNS, I should be able to use
to_cns -f dtrek ScalUnav.ref AdoHcy.hkl
command to get the data into cns format and that the -f dtrek switch is
to average same reflections. But I get the followin error:
Type of reflection file: dtrek
Input reflection file: ScalUnav.ref
Output reflection file: AdoHcy.hkl
to_cns: input file format error
to_cns: file does not appear to be in dtrek format
Does any one know that I am doing wrong?
Or is this a bug with to_cns?
Do I need the header in the file?
Thanks,
Robert
--
Robert Scavetta robert.scavetta at uchsc.edu
Department of Pharmacology, C236
University of Colorado Health Sciences Center
4200 E. 9th Avenue
Denver, CO 80262
(303) 315-8044
(303) 315-6464
(303) 315-7097 fax
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