blob: 8496041d9a3a811672a7286f2fdd696eb3fc424d (
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
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
|
#!/bin/sh
PROCESS_HKL=$1
cat > process_hkl_check_1.stream << EOF
CrystFEL stream format 2.1
Command line: indexamajig -i dummy.lst -o dummy.stream --kraken=prawn
----- Begin geometry file -----
photon_energy = 9000 eV
panel/min_fs = 0
panel/min_ss = 0
panel/max_fs = 1023
panel/max_ss = 1023
panel/corner_x = -100
panel/corner_y = -100
panel/clen = 50 mm
panel/res = 1000000
panel/adu_per_photon = 1
panel/data = /data/data_array
----- End geometry file -----
----- Begin chunk -----
Image filename: dummy.h5
photon_energy_eV = 2000.0
--- Begin crystal
Cell parameters 27.74398 27.84377 16.90346 nm, 88.53688 91.11774 118.75944 deg
astar = -0.0283891 +0.0149254 -0.0257273 nm^-1
bstar = -0.0068281 +0.0403989 -0.0005196 nm^-1
cstar = +0.0406926 +0.0052233 -0.0426520 nm^-1
Reflections measured after indexing
h k l I phase sigma(I) counts fs/px ss/px
1 0 0 100.00 - 0.00 1 938.0 629.0
End of reflections
--- End crystal
----- End chunk -----
----- Begin chunk -----
Image filename: dummy.h5
photon_energy_eV = 2000.0
--- Begin crystal
Cell parameters 27.74398 27.84377 16.90346 nm, 88.53688 91.11774 118.75944 deg
astar = -0.0283891 +0.0149254 -0.0257273 nm^-1
bstar = -0.0068281 +0.0403989 -0.0005196 nm^-1
cstar = +0.0406926 +0.0052233 -0.0426520 nm^-1
Reflections measured after indexing
h k l I phase sigma(I) counts fs/px ss/px
1 0 0 200.00 - 0.00 1 938.0 629.0
End of reflections
--- End crystal
----- End chunk -----
EOF
cat > process_hkl_check_1_ans.hkl << EOF
CrystFEL reflection list version 2.0
Symmetry: 1
h k l I phase sigma(I) nmeas
1 0 0 150.00 - 35.36 2
EOF
$PROCESS_HKL -i process_hkl_check_1.stream -o process_hkl_check_1.hkl --no-polarisation
if [ $? -ne 0 ]; then
exit 1;
fi
sed -n '/End of reflections/q;p' process_hkl_check_1.hkl > tempF.hkl
mv tempF.hkl process_hkl_check_1.hkl
diff process_hkl_check_1.hkl process_hkl_check_1_ans.hkl
if [ $? -ne 0 ]; then
exit 1
fi
rm -f process_hkl_check_1.stream process_hkl_check_1.hkl process_hkl_check_1_ans.hkl
exit 0
|
