blob: add9f093c8a960b629f186d331f31ba85877434c (
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
41
42
|
#!/bin/sh
# When you've edited the relevant parameters, delete this comment and the following two lines
echo "You need to edit this script first, to set the space group and cell parameters."
exit 1
OUTFILE=`echo $1 | sed -e 's/\.hkl$/.mtz/'`
echo " Input: $1"
echo "Output: $OUTFILE"
if [ -e $OUTFILE ]; then
echo " The output file already exists:"
echo " " $OUTFILE
echo " To confirm that you want to continue, which will DESTROY the"
echo " current contents of this file, type 'y' and press enter."
read conf
if [ $conf != y ]; then
echo "Not confirmed."
exit 1
else
echo "Proceeding"
fi
fi
sed -n '/End\ of\ reflections/q;p' $1 > create-mtz.temp.hkl
echo "Running 'f2mtz'..."
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
SYMM P1
SKIP 3
LABOUT H K L IMEAN SIGIMEAN
CTYPE H H H J Q
FORMAT '(3(F4.0,1X),F10.2,10X,F10.2)'
EOF
if [ $? -ne 0 ]; then echo "Failed."; exit; fi
rm -f create-mtz.temp.hkl
echo "Done."
|
