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Hi Ralf<br>
<br>
I tried supplying the space group in the command line using the
--symmetry<br>
I think there is another bug there - the command line symmetry does not
override<br>
the (wrong) symmetry that the routine gets from the .sca file<br>
<br>
cheers<br>
<br>
Peter M<br>
<br>
Ralf W. Grosse-Kunstleve wrote:
<blockquote cite="mid200603062153.k26Lrkff108383@boa.lbl.gov"
type="cite">
<blockquote type="cite">
<pre wrap="">iotbx.reflection_statistics returns space group 195
for a scalepack 'no merge original index' .sca file for
space group 123 (i.e space group 197)
the first line of the .sca file is
12 i23
</pre>
</blockquote>
<pre wrap=""><!---->
You are right, this is a bug. Sorry. However, it went unnoticed because
we usually supply the correct space group (along with the missing unit
cell parameters) via
--symmetry=some_other_file
You could also use
--unit_cell=10,20,30,90,90,90 --space_group=197
Mostly I prefer --symmetry because there is less of a chance to
mistype. Also, quite often the space group in a reflection file
is not correct anyway (e.g. P222 vs. P212121).
</pre>
<blockquote type="cite">
<pre wrap="">the CCP4 program scala can output a 'no merge original index' format
file, which has all 24 i23 symmetry operators in the header - but
iotbx.reflection_statistics cannot read that either
</pre>
</blockquote>
<pre wrap=""><!---->
I think you should be able to use the .sca file with the --symmetry or
--space_group option. I've never tried to work with scala 'no merge
original index' files. If you could send me your files I will look into
fixing both problems.
Peter Zwart wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Note that iotbx.reflection statistics itself performs a merging step,
which is less sophisticated then those available in SCALA or scalepack.
Therefor, it might be worthwile considering supplying merged data to
iotbx.reflection_statistics.
</pre>
</blockquote>
<pre wrap=""><!---->
That's right. The simple merging in the cctbx is meant to be a stop-gap
measure. It is best to merge externally with a program specifically
designed for this purpose.
Thanks for reporting the bug!
Cheers,
Ralf
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</pre>
</blockquote>
<br>
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