aboutsummaryrefslogtreecommitdiff
path: root/tests/partialator_merge_check_3
blob: 1f6acf35639a50303e0d3205971019278c183b5c (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

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

partialator -i partialator_merge_check_3.stream \
                -o partialator_merge_check_3.hkl  \
                --model=unity --iterations=1 -y 4 --no-polarisation \
                --no-free
if [ $? -ne 0 ]; then
	exit 1
fi

ex -c '/End of reflections/
.,$d
x' 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