blob: 9f5fa350daf9ee1e29a6487bbd6c431e9a2acf69 (
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
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
|
#!/bin/sh
PARTIALATOR=$1
cat > partialator_merge_check_3.stream << EOF
CrystFEL stream format 2.3
Command line: indexamajig -i dummy.lst -o dummy.stream --kraken=prawn
----- Begin geometry file -----
photon_energy = 9000 eV
clen = 50 mm
panel/min_fs = 0
panel/min_ss = 0
panel/max_fs = 1023
panel/max_ss = 1023
panel/fs = x
panel/ss = y
panel/corner_x = -100
panel/corner_y = -100
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 = 6000.0
beam_bandwidth = 0.05 %
beam_divergence = 1 mrad
--- 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
profile_radius = 0.0005 nm^-1
Reflections measured after indexing
h k l I sigma(I) peak background fs/px ss/px panel
0 1 0 100.00 1.00 100.0 0.0 938.0 629.0 panel
2 0 0 200.00 1.00 100.0 0.0 938.0 629.0 panel
20 0 0 100.00 1.00 100.0 0.0 938.0 629.0 panel
End of reflections
--- End crystal
--- 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
profile_radius = 0.0005 nm^-1
Reflections measured after indexing
h k l I sigma(I) peak background fs/px ss/px panel
1 0 0 50.00 1.00 100.0 0.0 938.0 629.0 panel
0 2 0 100.00 1.00 100.0 0.0 938.0 629.0 panel
0 1 1 1.00 1.00 100.0 0.0 938.0 629.0 panel
20 0 0 50.00 1.00 100.0 0.0 938.0 629.0 panel
End of reflections
--- End crystal
----- End chunk -----
EOF
# W
cat > partialator_merge_check_3_ans.hkl << EOF
CrystFEL reflection list version 2.0
Symmetry: 4
h k l I phase sigma(I) nmeas
1 0 0 70.71 - 0.00 2
2 0 0 141.42 - 0.00 2
20 0 0 70.71 - 0.00 2
EOF
$PARTIALATOR -i partialator_merge_check_3.stream \
-o partialator_merge_check_3.hkl \
--model=unity --iterations=1 -y 4 --no-polarisation \
--no-free --no-logs
if [ $? -ne 0 ]; then
exit 1
fi
sed -n '/End\ of\ reflections/q;p' partialator_merge_check_3.hkl > temp3.hkl
mv temp3.hkl partialator_merge_check_3.hkl
diff partialator_merge_check_3.hkl partialator_merge_check_3_ans.hkl
if [ $? -ne 0 ]; then
exit 1
fi
rm -f partialator_merge_check_3.stream partialator_merge_check_3.hkl \
partialator_merge_check_3_ans.hkl partialator.params \
partialator_merge_check_3.hkl1 partialator_merge_check_3.hkl2 \
pgraph-iter0.dat pgraph-iter1.dat pgraph-iter2.dat
exit 0
|
