Source Code for Module test_suite.system_tests.load_spins

 1  ############################################################################### 
 2  #                                                                             # 
 3  # Copyright (C) 2008-2011 Edward d'Auvergne                                   # 
 4  #                                                                             # 
 5  # This file is part of the program relax.                                     # 
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21  ############################################################################### 
22   
23  # Python module imports. 
24  from os import sep 
25  import sys 
26   
27  # relax module imports. 
28  from base_classes import SystemTestCase 
29  from data import Relax_data_store; ds = Relax_data_store() 
30  from status import Status; status = Status() 
31   
32   
33 -class Load_spins(SystemTestCase): 
34      """TestCase class for the loading of spins into the molecule/residue/spin data structure.""" 
35   
36 -    def setUp(self): 
37          """Set up for all the functional tests.""" 
38   
39          # Create the data pipe. 
40          self.interpreter.pipe.create('mf', 'mf') 
41   
42   
43 -    def test_load_spins_from_small_molecule(self): 
44          """Test the loading of spins from a small molecule using the Scientific Python PDB data object.""" 
45   
46          # Execute a relax script. 
47          self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'load_spins_from_small_molecule.py') 
48   
49          # Test the molecule and residue data. 
50          self.assertEqual(len(cdp.mol), 1) 
51          self.assertEqual(cdp.mol[0].name, 'gromacs_mol1') 
52          self.assertEqual(len(cdp.mol[0].res), 1) 
53          self.assertEqual(cdp.mol[0].res[0].num, 1) 
54          self.assertEqual(cdp.mol[0].res[0].name, 'PYR') 
55   
56          # Spin info. 
57          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] 
58          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'] 
59          elements = ['H']*28 + ['C']*4 
60   
61          # Loop over the spin containers, testing each. 
62          self.assertEqual(len(cdp.mol[0].res[0].spin), 32) 
63          for i in xrange(len(cdp.mol[0].res[0].spin)): 
64              self.assertEqual(cdp.mol[0].res[0].spin[i].num, nums[i]) 
65              self.assertEqual(cdp.mol[0].res[0].spin[i].name, names[i]) 
66              self.assertEqual(cdp.mol[0].res[0].spin[i].element, elements[i]) 
67              self.assert_(hasattr(cdp.mol[0].res[0].spin[i], 'pos')) 
68