#!/bin/sh 

set -e

# Remember the order of reflections in the output file will be funny.
# Use cad or sortmtz to fix it.

# E.g. 1 
# Re-index a merged file.

reindex     \
HKLIN  $CEXAM/toxd/toxd_old \
HKLOUT $CCP4_SCR/toxd_reind1  \
<< END-mtz 
reindex HKL h/2 -l/2, k, h/2 +l/2 
end
END-mtz

echo H K L | sortmtz HKLIN $CCP4_SCR/toxd_reind1 HKLOUT $CCP4_SCR/toxd_reind2

# E.g. 2
# Reduce an unmerged file to a different point group

na4tomtz hklin $CEXAM/data/aucn.na4 hklout $CCP4_SCR/aucn.mtz

reindex hklin $CCP4_SCR/aucn.mtz hklout $CCP4_SCR/aucn_reindex.mtz <<EOF
symm P41
end
EOF
#