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#!/bin/sh
OUTFILE=`echo $1 | sed -e 's/\.hkl$/.mtz/'`
TMPFILE=`echo $1 | sed -e 's/\.hkl$/.temp.mtz/'`
PDB=../1JB0.pdb
echo " Input: $1"
echo "Output: $OUTFILE"
if [ -e $TMPFILE -o -e $OUTFILE ]; then
echo " I'm about to write to the following files, but one or more"
echo " of them already exist:"
echo " " $TMPFILE
echo " " $OUTFILE
echo " To confirm that you want to continue, which will DESTROY the"
echo " current contents of these files, type 'y' and press enter."
read conf
if [ $conf != y ]; then
echo "Not confirmed."
exit 1
else
echo "Proceeding"
fi
fi
# Start by putting the CrystFEL intensities into an MTZ file
echo "Running 'f2mtz'..."
f2mtz HKLIN $1 HKLOUT $TMPFILE > out.html << EOF
TITLE Reflections from CrystFEL
NAME PROJECT wibble CRYSTAL wibble DATASET wibble
CELL 281 281 165.2 90 90 120
SYMM P63
SKIP 1
LABOUT H K L IMEAN SIGIMEAN
CTYPE H H H J Q
FORMAT '(F3.0,1X,F3.0,1X,F3.0,1X,F10.2,10X,F10.2)'
EOF
if [ $? -ne 0 ]; then echo "Failed."; exit; fi
# Get the unit cell contents
echo "Running 'rwcontents'..."
rwcontents XYZIN $PDB >> out.html << EOF
NHOH 2.3 lowt
EOF
if [ $? -ne 0 ]; then echo "Failed."; exit; fi
# Run 'truncate' to turn Is into Fs
echo "Running 'truncate'..."
truncate HKLIN $TMPFILE HKLOUT $OUTFILE >> out.html << EOF
TRUNCATE NO
LABIN H=H K=K L=L IMEAN=IMEAN SIGIMEAN=SIGIMEAN
LABOUT H=H K=K L=L IMEAN=IMEAN SIGIMEAN=SIGIMEAN F=F SIGF=SIGF
CONTENTS C 16938 N 3310 O 3548 MG 96 P 3 S 89 CA 1 FE 12 H 17645
EOF
if [ $? -ne 0 ]; then echo "Failed."; exit; fi
rm -f $TMPFILE
echo "Done."
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