20 lines
543 B
Python
20 lines
543 B
Python
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from pymol import cmd, testing, stored
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@testing.requires('no_edu')
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class TestComputing(testing.PyMOLTestCase):
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@testing.requires('incentive')
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def testClean(self):
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cmd.fragment('his')
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xyz1 = cmd.get_model('his').get_coord_list()
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energy = cmd.clean('his')
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xyz2 = cmd.get_model('his').get_coord_list()
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self.assertEqual(len(xyz1), len(xyz2))
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# coords have changed
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self.assertNotEqual(xyz1, xyz2)
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# energy for HIS = 32.73887
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self.assertTrue(30.0 < energy < 35.0)
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