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REFERENCE DATA SET: Difference between revisions
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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: | 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> | <pre> | ||
echo square model amplitudes: | |||
sftools <<EOF | sftools <<EOF | ||
read refine.mtz | read refine.mtz | ||
| Line 27: | Line 27: | ||
write I-model.mtz col I-model | write I-model.mtz col I-model | ||
EOF | EOF | ||
echo dump to ASCII format: | |||
mtzdump hklin I-model.mtz > temp.hkl <<EOF | mtzdump hklin I-model.mtz > temp.hkl <<EOF | ||
nref 10000000 | nref 10000000 | ||
end | end | ||
EOF | EOF | ||
echo prepare I-model.hkl: | |||
echo \!FORMAT=XDS_ASCII > I-model.hkl | echo \!FORMAT=XDS_ASCII > I-model.hkl | ||
echo \!END_OF_HEADER >> I-model.hkl | echo \!END_OF_HEADER >> I-model.hkl | ||
echo pick reflection info from temp.hkl: | |||
awk '/LIST OF REFLECTIONS/,/<B><FONT COLOR=/' temp.hkl | tail -n +4 | head -n -1 | awk '{print $0,1}' >> I-model.hkl | awk '/LIST OF REFLECTIONS/,/<B><FONT COLOR=/' temp.hkl | tail -n +4 | head -n -1 | awk '{print $0,1}' >> I-model.hkl | ||
echo \!END_OF_DATA >> I-model.hkl | echo \!END_OF_DATA >> I-model.hkl | ||
echo I-model.hkl is now ready to be used as REFERENCE_DATA_SET | |||
rm temp.hkl | rm temp.hkl I-model.mtz | ||
</pre> | </pre> | ||