Source Code for Module test_suite.system_tests.load_spins

 1  ############################################################################### 
 2  #                                                                             # 
 3  # Copyright (C) 2008-2013 Edward d'Auvergne                                   # 
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 5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
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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 Load_spins(SystemTestCase): 
32      """TestCase class for the loading of spins into the molecule/residue/spin data structure.""" 
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_load_spins_from_small_molecule(self): 
42          """Test the loading of spins from a small molecule.""" 
43   
44          # Execute a relax script. 
45          self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'load_spins_from_small_molecule.py') 
46   
47          # Test the molecule and residue data. 
48          self.assertEqual(len(cdp.mol), 1) 
49          self.assertEqual(cdp.mol[0].name, 'gromacs_mol1') 
50          self.assertEqual(len(cdp.mol[0].res), 1) 
51          self.assertEqual(cdp.mol[0].res[0].num, 1) 
52          self.assertEqual(cdp.mol[0].res[0].name, 'PYR') 
53   
54          # Spin info. 
55          nums = [4, 6, 8, 10, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 15, 16, 28, 30] 
56          names = ['H1', 'H2', 'H3', 'H4', 'H5', 'H6', 'H7', 'H8', 'H9', 'H10', 'H11', 'H12', 'H13', 'H14', 'H15', 'H16', 'H17', 'H18', 'H19', 'H20', 'H21', 'H22', 'H23', 'H24', 'H25', 'H26', 'H27', 'H28', 'C5', 'C6', 'C19', 'C23'] 
57          elements = ['H']*28 + ['C']*4 
58   
59          # Loop over the spin containers, testing each. 
60          self.assertEqual(len(cdp.mol[0].res[0].spin), 32) 
61          for i in range(len(cdp.mol[0].res[0].spin)): 
62              self.assertEqual(cdp.mol[0].res[0].spin[i].num, nums[i]) 
63              self.assertEqual(cdp.mol[0].res[0].spin[i].name, names[i]) 
64              self.assertEqual(cdp.mol[0].res[0].spin[i].element, elements[i]) 
65              self.assert_(hasattr(cdp.mol[0].res[0].spin[i], 'pos')) 
66