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
|
'''
Testing: pymol.editing
'''
import pytest
from pymol import cmd
def test_undo_protect():
cmd.pseudoatom('m1', pos=[0., 0., 0.])
cmd.pseudoatom('m1', pos=[1., 0., 0.])
cmd.protect('m1`1')
cmd.undo()
cmd.translate([0., 0., 1.])
assert [0., 0., 1.] == cmd.get_atom_coords('m1`1')
assert [1., 0., 1.] == cmd.get_atom_coords('m1`2')
cmd.protect('m1`1')
cmd.undo()
cmd.redo()
cmd.translate([0., 1., 0.])
assert [0., 0., 1.] == cmd.get_atom_coords('m1`1')
assert [1., 1., 1.] == cmd.get_atom_coords('m1`2')
def test_undo_deprotect():
cmd.pseudoatom('m1', pos=[0., 0., 0.])
cmd.pseudoatom('m1', pos=[1., 0., 0.])
cmd.protect('m1`1')
cmd.deprotect()
cmd.undo()
cmd.translate([0., 0., 1.])
assert [0., 0., 0.] == cmd.get_atom_coords('m1`1')
assert [1., 0., 1.] == cmd.get_atom_coords('m1`2')
cmd.protect('m1`1')
cmd.deprotect()
cmd.undo()
cmd.redo()
cmd.translate([0., 1., 0.])
assert [0., 1., 0.] == cmd.get_atom_coords('m1`1')
assert [1., 1., 1.] == cmd.get_atom_coords('m1`2')
def assert_array_equal(arr1, arr2, _not=False):
import numpy
a1 = numpy.asarray(arr1)
a2 = numpy.asarray(arr2)
assert a1.shape == a2.shape
assert not _not == numpy.allclose(a1, a2, 0, 0)
def assert_array_not_equal(arr1, arr2):
assert_array_equal(arr1, arr2, True)
def test_undo_update():
# 3 states
cmd.fragment('gly', 'm1')
cmd.create('m1', 'm1', 1, 2)
cmd.create('m1', 'm1', 1, 3)
# second object, 90 degree rotates
cmd.copy('m2', 'm1')
cmd.rotate('x', 90, '(m2)', state=0)
# reference coordsets
cs = cmd.get_coordset
cs1 = cs('m1', 1)
cs2 = cs('m2', 1)
# m2/3 will change (pre-check)
assert_array_equal(cs2, cs('m2', 3))
assert_array_not_equal(cs1, cs('m2', 3))
# update explicit state
cmd.update('m2', 'm1', 3, 2)
# m2/3 has changed
assert_array_equal(cs1, cs('m2', 3))
assert_array_not_equal(cs2, cs('m2', 3))
cmd.undo()
assert_array_not_equal(cs1, cs('m2', 3))
assert_array_equal(cs2, cs('m2', 3))
cmd.redo()
assert_array_equal(cs1, cs('m2', 3))
assert_array_not_equal(cs2, cs('m2', 3))
def test_undo_fit():
cmd.fragment("gly", "m1")
cmd.create("m2", "m1")
cmd.rotate("y", "90", "m2")
rms = cmd.rms_cur("m1", "m2")
assert rms != pytest.approx(0.0)
cmd.fit("m1", "m2")
rms = cmd.rms_cur("m1", "m2")
assert rms == pytest.approx(0.0)
cmd.undo()
rms = cmd.rms_cur("m1", "m2")
assert rms != pytest.approx(0.0)
cmd.redo()
rms = cmd.rms_cur("m1", "m2")
assert rms == pytest.approx(0.0)
|
