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authorThomas White <taw@physics.org>2016-08-16 11:26:15 +0200
committerThomas White <taw@physics.org>2016-08-16 11:27:24 +0200
commitf85961b8f9a52295c2d9140ee0099c992dfc04ed (patch)
treeecdca8a8453943462f91ae8a5f6ffad63623fca3
parent53cb1d53d0b16e2fe99b1ddd19537c8da9764354 (diff)
scripts/create-mtz: Update to handle unknown number of lines after end marker
-rwxr-xr-xscripts/create-mtz13
1 files changed, 8 insertions, 5 deletions
diff --git a/scripts/create-mtz b/scripts/create-mtz
index 8a81cbad..556a87e7 100755
--- a/scripts/create-mtz
+++ b/scripts/create-mtz
@@ -5,15 +5,14 @@ echo "You need to edit this script first, to set the space group and cell parame
exit 1
OUTFILE=`echo $1 | sed -e 's/\.hkl$/.mtz/'`
-TMPHKL=`echo $1 | sed -e 's/\.hkl$/.temp.hkl/'`
echo " Input: $1"
echo "Output: $OUTFILE"
-if [ -e $TMPHKL -o -e $OUTFILE ]; then
+if [ -e create-mtz.temp.hkl -o -e $OUTFILE ]; then
echo " I'm about to write to the following files, but one or more"
echo " of them already exist:"
echo " " $OUTFILE
- echo " " $TMPHKL
+ echo " create-mtz.temp.hkl"
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
@@ -22,13 +21,17 @@ if [ -e $TMPHKL -o -e $OUTFILE ]; then
exit 1
else
echo "Proceeding"
+ rm -f create-mtz.temp.hkl
fi
fi
-grep -v "End of reflections" $1 > $TMPHKL
+ex -c '/End of reflections/
+.,$d
+w create-mtz.temp.hkl
+q!' $1
echo "Running 'f2mtz'..."
-f2mtz HKLIN $TMPHKL HKLOUT $OUTFILE > out.html << EOF
+f2mtz HKLIN create-mtz.temp.hkl HKLOUT $OUTFILE > out.html << EOF
TITLE Reflections from CrystFEL
NAME PROJECT wibble CRYSTAL wibble DATASET wibble
CELL 100 100 100 90 90 90