blob: c51454e6d98aa9c4f1fd8efd001c7054bfafdea5 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
|
#!/bin/sh
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
echo " I'm about to write to the following files, but one or more"
echo " of them already exist:"
echo " " $OUTFILE
echo " " $TMPHKL
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
grep -v "End of reflections" $1 > $TMPHKL
echo "Running 'f2mtz'..."
f2mtz HKLIN $TMPHKL HKLOUT $OUTFILE > out.html << EOF
TITLE Reflections from CrystFEL
NAME PROJECT wibble CRYSTAL wibble DATASET wibble
CELL 100 100 100 90 90 90
SYMM P1
SKIP 1
LABOUT H K L IMEAN SIGIMEAN
CTYPE H H H J Q
FORMAT '(3(F3.0,1X),F10.2,10X,F10.2)'
EOF
if [ $? -ne 0 ]; then echo "Failed."; exit; fi
echo "Done."
|
