File: computing.py

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pymol 3.1.0%2Bdfsg-1
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from pymol import cmd, testing, stored

@testing.requires('no_edu')
class TestComputing(testing.PyMOLTestCase):

    @testing.requires('incentive')
    def testClean(self):
        cmd.fragment('his')
        xyz1 = cmd.get_model('his').get_coord_list()
        energy = cmd.clean('his')
        xyz2 = cmd.get_model('his').get_coord_list()
        self.assertEqual(len(xyz1), len(xyz2))

        # coords have changed
        self.assertNotEqual(xyz1, xyz2)

        # energy for HIS = 32.73887
        self.assertTrue(30.0 < energy < 35.0)