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
|
'''
mol2 partial charge export
'''
from pymol import cmd, CmdException, testing, stored
class TestPYMOL2700(testing.PyMOLTestCase):
@testing.requires_version('1.8.0.4')
def testMol2PartialChargeExport(self):
cmd.fragment('gly')
charges_pre = []
cmd.iterate('*', 'charges_pre.append(partial_charge)', space=locals())
# fragment library has charges, but better check...
self.assertTrue(sum(abs(c) for c in charges_pre) > 0.0)
with testing.mktemp('.mol2') as filename:
cmd.save(filename)
cmd.delete('*')
cmd.load(filename)
charges_post = []
cmd.iterate('*', 'charges_post.append(partial_charge)', space=locals())
self.assertArrayEqual(charges_pre, charges_post, delta=1e-2)
|
