blob: 99e629d39d141ad8ec6cb9af626a7ddf79bfe75d (
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
|
#!/bin/sh
cat > partialator_merge_check_3.stream << EOF
CrystFEL stream format 2.1
Command line: indexamajig -i dummy.lst -o dummy.stream --kraken=prawn
----- 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 = 0.005 nm^-1
Reflections measured after indexing
h k l I phase sigma(I) counts fs/px ss/px
0 1 0 100.00 - 1.00 1 938.0 629.0
2 0 0 200.00 - 1.00 1 938.0 629.0
20 0 0 100.00 - 1.00 1 938.0 629.0
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 = 0.005 nm^-1
Reflections measured after indexing
h k l I phase sigma(I) counts fs/px ss/px
1 0 0 50.00 - 1.00 1 938.0 629.0
0 2 0 100.00 - 1.00 1 938.0 629.0
0 1 1 1.00 - 1.00 1 938.0 629.0
20 0 0 50.00 - 1.00 1 938.0 629.0
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 75.00 - 0.00 2
2 0 0 150.00 - 0.00 2
20 0 0 75.00 - 0.00 2
EOF
src/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
sed -n '/End\ of\ reflections/q;p' partialator_merge_check_3.hkl > temp.hkl
mv temp.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
|
