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
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
|
import unittest
import xraylib
import math
class TestCrystalDiffraction(unittest.TestCase):
def test_crystal_diffraction(self):
crystals_list = xraylib.Crystal_GetCrystalsList()
self.assertEqual(len(crystals_list), 38)
for crystal_name in crystals_list:
cs = xraylib.Crystal_GetCrystal(crystal_name)
self.assertEqual(crystal_name, cs['name'])
with self.assertRaises(ValueError):
cs = xraylib.Crystal_GetCrystal(None)
with self.assertRaises(ValueError):
cs = xraylib.Crystal_GetCrystal("non-existent-crystal")
cs = xraylib.Crystal_GetCrystal("Diamond")
cs_copy = xraylib.Crystal_MakeCopy(cs)
with self.assertRaises(ValueError):
xraylib.Crystal_AddCrystal(cs)
with self.assertRaises(ValueError):
xraylib.Crystal_AddCrystal(cs_copy)
cs_copy['name'] = "Diamond-copy"
xraylib.Crystal_AddCrystal(cs_copy)
cs_copy['name'] = 20012016
with self.assertRaises(TypeError):
xraylib.Crystal_AddCrystal(cs_copy)
cs_copy['name'] = "Diamond-copy"
cs_copy['atom'] = list()
with self.assertRaises(TypeError):
xraylib.Crystal_AddCrystal(cs_copy)
cs_copy['atom'] = (25, "jkewjfpwejffj", None, )
with self.assertRaises(TypeError):
xraylib.Crystal_AddCrystal(cs_copy)
del cs_copy['atom']
with self.assertRaises(KeyError):
xraylib.Crystal_AddCrystal(cs_copy)
crystals_list = xraylib.Crystal_GetCrystalsList()
self.assertEqual(len(crystals_list), 39)
for crystal_name in crystals_list:
cs = xraylib.Crystal_GetCrystal(crystal_name)
self.assertEqual(crystal_name, cs['name'])
current_ncrystals = len(crystals_list)
for i in range(xraylib.CRYSTALARRAY_MAX):
cs_copy = xraylib.Crystal_MakeCopy(cs)
cs_copy['name'] = "Diamond copy {}".format(i)
if current_ncrystals < xraylib.CRYSTALARRAY_MAX:
xraylib.Crystal_AddCrystal(cs_copy)
current_ncrystals = current_ncrystals + 1
self.assertEqual(len(xraylib.Crystal_GetCrystalsList()), current_ncrystals)
else:
with self.assertRaises(RuntimeError):
xraylib.Crystal_AddCrystal(cs_copy)
self.assertEqual(len(xraylib.Crystal_GetCrystalsList()), xraylib.CRYSTALARRAY_MAX)
cs = xraylib.Crystal_GetCrystal("Diamond")
# Bragg angle
angle = xraylib.Bragg_angle(cs, 10.0, 1, 1, 1)
self.assertAlmostEqual(angle, 0.3057795845795849)
with self.assertRaises(TypeError):
angle = xraylib.Bragg_angle(None, 10.0, 1, 1, 1)
with self.assertRaises(ValueError):
angle = xraylib.Bragg_angle(cs, -10.0, 1, 1, 1)
with self.assertRaises(TypeError):
angle = xraylib.Bragg_angle(cs, 1, 1, 1)
# Q_scattering_amplitude
tmp = xraylib.Q_scattering_amplitude(cs, 10.0, 1, 1, 1, math.pi/4.0)
self.assertAlmostEqual(tmp, 0.19184445408324474)
tmp = xraylib.Q_scattering_amplitude(cs, 10.0, 0, 0, 0, math.pi/4.0)
self.assertEqual(tmp, 0.0)
# Atomic factors
(f0, f_prime, f_prime2) = xraylib.Atomic_Factors(26, 10.0, 1.0, 10.0)
self.assertAlmostEqual(f0, 65.15)
self.assertAlmostEqual(f_prime, -0.22193271025027966)
self.assertAlmostEqual(f_prime2, 22.420270655080493)
with self.assertRaises(ValueError):
(f0, f_prime, f_prime2) = xraylib.Atomic_Factors(-10, 10.0, 1.0, 10.0)
# unit cell volume
tmp = xraylib.Crystal_UnitCellVolume(cs)
self.assertAlmostEqual(tmp, 45.376673902751)
# crystal dspacing
tmp = xraylib.Crystal_dSpacing(cs, 1, 1, 1)
self.assertAlmostEqual(tmp, 2.0592870875248344)
del cs
if __name__ == '__main__':
unittest.main(verbosity=2)
|
