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
|
import unittest
from shelxfile import Shelxfile
class TestRestraintsWarnings(unittest.TestCase):
def setUp(self) -> None:
self.maxDiff = None
self.shx = Shelxfile(debug=True)
def test_class_and_number_on_restr_and_atoms_but_wrong(self):
self.shx.read_file('tests/resources/restraint_tests/class_and_number_on_restr_and_atoms_but_wrong.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI_CCF3 N1 N2_3 C1_0 C2, line 13 ***',
'*** Atom list has no --> C2_1, N2_3 ***']
self.assertListEqual(expected, result)
def test_wildcard_on_atom_names(self):
self.shx.read_file('tests/resources/restraint_tests/wildcard_on_atom.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: DELU N4_* C7_*, line 15 ***',
'*** Atom list has no --> C7_1, N4_1 ***']
self.assertListEqual(expected, result)
def test_class_and_numbers(self):
self.shx.read_file('tests/resources/restraint_tests/class_and_numbers.res')
result = self.shx._assign_atoms_to_restraints()
expected = []
self.assertListEqual(expected, result)
def test_class_but_missing_atoms(self):
self.shx.read_file('tests/resources/restraint_tests/class_but_missing_atoms.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI_CCF3 N1 N2 C1 C2, line 13 ***',
'*** Atom list has no --> C1_1, C2_1 ***']
self.assertListEqual(expected, result)
def test_no_class_or_number(self):
self.shx.read_file('tests/resources/restraint_tests/no_class_or_number.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI N1 N2 C1 C2, line 13 ***',
'*** Atom list has no --> N1, N2 ***']
self.assertListEqual(expected, result)
def test_number_but_missing_atoms(self):
self.shx.read_file('tests/resources/restraint_tests/number_but_missing_atoms.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI_1 N1 N2 C1 C2, line 13 ***',
'*** Atom list has no --> C1_1, C2_1 ***']
self.assertListEqual(expected, result)
def test_number_on_restr_and_atoms(self):
self.shx.read_file('tests/resources/restraint_tests/number_on_restr_and_atoms.res')
result = self.shx._assign_atoms_to_restraints()
expected = []
self.assertListEqual(expected, result)
def test_number_on_restr_and_atoms_but_wrong(self):
self.shx.read_file('tests/resources/restraint_tests/number_on_restr_and_atoms_but_wrong.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI_2 N1 N2_3 C1_0 C2_0, line 13 ***',
'*** Atom list has no --> N1_2, N2_3 ***']
self.assertListEqual(expected, result)
self.assertEqual(expected, self.shx.restraint_errors)
def test_only_number_0_on_atoms(self):
shx = Shelxfile()
shx.read_file('tests/resources/restraint_tests/only_number_0_on_atoms.res')
result = shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI N1 N2 C1_0 C2_0, line 13 ***',
'*** Atom list has no --> N1, N2 ***']
self.assertListEqual(expected, result)
self.assertEqual(expected, shx.restraint_errors)
|
