Talk:REFERENCE DATA SET

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If the mtz file to be used for reference data set creation contains three digit reflection indices with negative signs (e.g., -102), the output from the original script will not be recognizable to XDS due to lack of space between reflection indices. An alternative method using mtz2various (below) avoids this issue.

#!/bin/bash

#starting mtz needs to be named refine.mtz with an F column called FP and a SIGF column called SIGFP
rm head.hkl temp.hkl I-model.mtz
echo square model amplitudes:
sftools <<EOF
read refine.mtz
select col FP = present
calc col I-model = col FP col FP *
write I-model.mtz col I-model SIGFP
quit
EOF
echo convert to ASCII format:
mtz2various hklin I-model.mtz hklout temp.hkl <<eof
LABIN FP=I-model SIGFP=SIGFP
RESOLUTION 50 1.8
OUTPUT USER '(3I5,7X,F9.2,5X,F6.2)'
END
eof
echo prepare I-model.hkl:
echo \!FORMAT=XDS_ASCII > head.hkl
echo \!END_OF_HEADER   >> head.hkl
cat head.hkl temp.hkl > I-model.hkl
rm head.hkl temp.hkl I-model.mtz