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
|
'''
duplicated CONECT records
'''
import unittest
from collections import defaultdict
from pymol import cmd, testing, stored
class Test132(testing.PyMOLTestCase):
@testing.foreach(0, 1)
def test(self, nodup):
cmd.set('pdb_conect_nodup', nodup)
cmd.fragment('cyclopentadiene')
lines = cmd.get_pdbstr().splitlines()
bonds = defaultdict(int)
for line in lines:
if line.startswith('CONECT'):
indices = list(map(int, line[6:].split()))
for i in indices[1:]:
bonds[indices[0], i] += 1
counts = bonds.values()
if nodup:
self.assertTrue(all(v == 1 for v in counts))
else:
self.assertTrue(any(v > 1 for v in counts))
|
