62 lines
2.2 KiB
Python
62 lines
2.2 KiB
Python
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'''
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Bonds to symmetry mates
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'''
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from pymol import cmd, testing
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@testing.requires_version('2.5')
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class TestBondSymOp(testing.PyMOLTestCase):
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def test_commands(self):
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sym = [5, 2, 3, 60, 90, 90, 'P M 1 1']
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cmd.set('orthoscopic')
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cmd.set('stick_ball')
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cmd.set('stick_ball_color', 'blue')
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cmd.pseudoatom('m1', name='A1', pos=(0.5, 0, 0))
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cmd.pseudoatom('m1', name='A2', pos=(2, 2, 0.5))
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cmd.pseudoatom('m1', name='A3', pos=(2, 2, 2.0))
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cmd.set_symmetry('m1', *sym)
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cmd.bond('name A1', 'name A1', symop="2_555")
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cmd.bond('name A2', 'name A3')
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cmd.valence(1, 'name A2', '*', symop="1_564")
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cmd.color('red')
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cmd.color('0x00cc00', 'name A2')
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cmd.color('yellow', 'name A3')
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cmd.show_as('sticks')
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cmd.viewport(200, 200)
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cmd.set_view((0., 1., 0., 0., 0., 1., 1., 0., 0., -0.223610640,
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-0.169926167, -10.333316803, 1., 1., 1., 6., 13., 20.))
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self.ambientOnly()
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self.assertImageEqual("symop-ref/bond_symop.png")
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m = cmd.get_model()
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self.assertEqual(m.bond[0].symmetry_2, "2_555")
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self.assertEqual(m.bond[1].symmetry_2, "1_564")
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# load model
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cmd.delete('*')
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cmd.load_model(m, 'm2', zoom=0)
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cmd.set_symmetry('m2', *sym)
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cmd.color('red')
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cmd.color('0x00cc00', 'name A2')
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cmd.color('yellow', 'name A3')
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cmd.show_as('sticks')
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self.assertImageEqual("symop-ref/bond_symop.png")
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# load session
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for binary in (0, 1):
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cmd.set_session(cmd.get_session(binary=binary))
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self.assertImageEqual("symop-ref/bond_symop.png")
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@testing.requires("incentive")
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def test_load_mae(self):
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cmd.load(self.datafile("pbc.mae"))
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cmd.viewport(200, 150)
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cmd.set_view(
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(0.993128419, -0.107736677, -0.045689747, 0.110594988, 0.736444175,
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0.667396009, -0.038255211, -0.667863667, 0.743299425,
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-0.000001433, -0.000000438, -8.649258614, 0.962046325,
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0.647872984, 0.307970583, 5.649246216, 11.649243355, -20.))
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self.ambientOnly()
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self.assertImageEqual("symop-ref/pbc.png")
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