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REFERENCE DATA SET: Difference between revisions
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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) | 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 | ''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.: | ||