REFERENCE DATA SET: Difference between revisions

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(for XSCALE usage)
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!END_OF_DATA
!END_OF_DATA
</pre>
</pre>
The columns do not have a specified width, and are separated by a blank (Fortran's free format). Such a file, which I would call "fake XDS_ASCII" can be easily obtained. Additional columns besides h k l I sigI will be ignored. Anomalous data in that file will be treated as required by the setting of FRIEDEL'S_LAW in XDS.INP.
The columns do not have a specified width, and are separated by a blank (Fortran's free format). Additional columns besides h k l I sigI will be ignored. Anomalous data in that file will be treated as required by the setting of FRIEDEL'S_LAW in XDS.INP.


''Please note that the REFERENCE_DATA_SET will only be used if SPACE_GROUP_NUMBER > 0 is specified in XDS.INP !''
''Please note that the REFERENCE_DATA_SET will only be used if SPACE_GROUP_NUMBER > 0, and proper UNIT_CELL_CONSTANTS are specified in XDS.INP !''
 
Such a file, which I would call "fake XDS_ASCII" can be obtained with a little effort. As an example, the following assumes existence of a MTZ file refine.mtz containing column F-model:
<pre>
# square model amplitudes
sftools <<EOF
read refine.mtz
select col F-model = present
calc col I-model = col F-model col F-model *
write I-model.mtz col I-model
EOF
# dump to ASCII format:
mtzdump hklin I-model.mtz > temp.hkl <<EOF
nref 10000000
end
EOF
# prepare I-model.hkl:
echo \!FORMAT=XDS_ASCII > I-model.hkl
echo \!END_OF_HEADER  >> I-model.hkl
# pick reflection info from temp.hkl:
awk '/LIST OF REFLECTIONS/,/<B><FONT COLOR=/' temp.hkl | tail -n +4 | grep -v FONT | awk '{print $0,1}' >> I-model.hkl
echo \!END_OF_DATA  >> I-model.hkl
# I-model.hkl is now ready to be used as REFERENCE_DATA_SET
rm temp.hkl
</pre>


For use with XSCALE, the file must look like e.g.:
For use with XSCALE, the file must look like e.g.:
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