aboutsummaryrefslogtreecommitdiff
path: root/tests/process_hkl_check_3
blob: 763f6e879ec94cb9c1ac068106ab9a14445b7a8c (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
#!/bin/sh

PROCESS_HKL=$1

cat > process_hkl_check_3.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 -----

----- 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 -----
EOF

cat > process_hkl_check_3_ans.hkl << EOF
CrystFEL reflection list version 2.0
Symmetry: 1
   h    k    l          I    phase   sigma(I)   nmeas
   1    0    0     133.33        -      27.22       3
EOF

$PROCESS_HKL -i process_hkl_check_3.stream -o process_hkl_check_3.hkl --no-polarisation
if [ $? -ne 0 ]; then
	exit 1;
fi
sed -n '/End of reflections/q;p' process_hkl_check_3.hkl > tempT.hkl
mv tempT.hkl process_hkl_check_3.hkl
diff process_hkl_check_3.hkl process_hkl_check_3_ans.hkl
if [ $? -ne 0 ]; then
	exit 1
fi
rm -f process_hkl_check_3.stream process_hkl_check_3.hkl process_hkl_check_3_ans.hkl
exit 0