REFERENCE DATA SET: Difference between revisions

REFERENCE DATA SET (view source)

1,042 bytes added , 25 June 2018

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2,652

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 ...
 !END_OF_DATA
+</pre>
+Such a file can be obtained e.g. with
+<pre>
+#!/bin/bash
+echo square amplitudes:
+sftools <<EOF
+read $1
+select col FOBS = present
+calc col IOBS = col FOBS col FOBS *
+calc col SIGIOBS = col FOBS col SIGFOBS *
+calc col SIGIOBS = col SIGIOBS 2 *
+write $1.mtz col IOBS SIGIOBS
+EOF
+echo dump to ASCII format:
+mtzdump hklin $1.mtz > temp.hkl <<EOF
+nref 10000000
+end
+EOF
+echo prepare XDS_ASCII.HKL:
+echo \!FORMAT=XDS_ASCII > $1.hkl
+echo \!UNIT_CELL_CONSTANTS=$(grep -A1 dataset$ temp.hkl|tail -1) >> $1.hkl
+echo \!SPACE_GROUP_NUMBER=$(awk '/Space group/{gsub(/\)/,"");print $7}' temp.hkl) >> $1.hkl
+echo \!ITEM_H=1   >> $1.hkl
+echo \!ITEM_K=2   >> $1.hkl
+echo \!ITEM_L=3   >> $1.hkl
+echo \!ITEM_IOBS=4   >> $1.hkl
+echo \!ITEM_SIGMA\(IOBS\)=5   >> $1.hkl
+echo \!END_OF_HEADER   >> $1.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}' >> $1.hkl
+echo \!END_OF_DATA   >> $1.hkl
+echo $1.hkl is now ready to be used as XDS_ASCII.HKL
+rm temp.hkl $1.mtz
 </pre>