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