Source Code for Module test_suite.system_tests.unit_vectors

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 2  #                                                                             # 
 3  # Copyright (C) 2008,2010-2012 Edward d'Auvergne                              # 
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21   
22  # Python module imports. 
23  from os import sep 
24   
25  # relax module imports. 
26  from data_store import Relax_data_store; ds = Relax_data_store() 
27  from status import Status; status = Status() 
28  from test_suite.system_tests.base_classes import SystemTestCase 
29   
30   
31 -class Unit_vectors(SystemTestCase): 
32      """Class for testing the calculation of unit vectors.""" 
33   
34 -    def setUp(self): 
35          """Set up for all the functional tests.""" 
36   
37          # Create the data pipe. 
38          self.interpreter.pipe.create('mf', 'mf') 
39   
40   
41 -    def test_calc_unit_vectors1(self): 
42          """Load the PDB file and calculate the XH unit vectors.""" 
43   
44          # Read the PDB file. 
45          self.interpreter.structure.read_pdb(file='Ap4Aase_res1-12.pdb', dir=status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'structures', read_model=1) 
46   
47          # Load the spins. 
48          self.interpreter.structure.load_spins(spin_id='@N') 
49          self.interpreter.structure.load_spins(spin_id='@H') 
50   
51          # Calculate the unit vectors. 
52          self.interpreter.interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True) 
53          self.interpreter.interatom.unit_vectors() 
54   
55          # Leu 3. 
56          self.assertEqual(cdp.mol[0].res[2].spin[0].num, 24) 
57          self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N') 
58          self.assertTrue(hasattr(cdp.interatomic[0], 'vector')) 
59          self.assertTrue(cdp.interatomic[0].vector is not None) 
60          self.assertAlmostEqual(cdp.interatomic[0].vector[0], 0.40899187) 
61          self.assertAlmostEqual(cdp.interatomic[0].vector[1], -0.80574458) 
62          self.assertAlmostEqual(cdp.interatomic[0].vector[2], 0.42837054) 
63   
64   
65 -    def test_calc_unit_vectors2(self): 
66          """Load the PDB file and calculate the XH unit vectors (with spin numbers removed).""" 
67   
68          # Read the PDB file. 
69          self.interpreter.structure.read_pdb(file='Ap4Aase_res1-12.pdb', dir=status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'structures', read_model=1) 
70   
71          # Load the spins. 
72          self.interpreter.structure.load_spins(spin_id='@N') 
73          self.interpreter.structure.load_spins(spin_id='@H') 
74   
75          # Remove the spin numbers. 
76          self.interpreter.spin.number(force=True) 
77   
78          # Calculate the unit vectors. 
79          self.interpreter.interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True) 
80          self.interpreter.interatom.unit_vectors() 
81   
82          # Leu 3. 
83          self.assertEqual(cdp.mol[0].res[2].spin[0].num, None) 
84          self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N') 
85          self.assertTrue(hasattr(cdp.interatomic[0], 'vector')) 
86          self.assertTrue(cdp.interatomic[0].vector is not None) 
87          self.assertAlmostEqual(cdp.interatomic[0].vector[0], 0.40899187) 
88          self.assertAlmostEqual(cdp.interatomic[0].vector[1], -0.80574458) 
89          self.assertAlmostEqual(cdp.interatomic[0].vector[2], 0.42837054) 
90