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23 from os import sep
24 import sys
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27 from data import Relax_data_store; ds = Relax_data_store()
28 from status import Status; status = Status()
29 from test_suite.system_tests.base_classes import SystemTestCase
30
31
33 """TestCase class for the loading of spins into the molecule/residue/spin data structure."""
34
40
41
43 """Test the loading of spins from a small molecule using the Scientific Python PDB data object."""
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46 self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'load_spins_from_small_molecule.py')
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48
49 self.assertEqual(len(cdp.mol), 1)
50 self.assertEqual(cdp.mol[0].name, 'gromacs_mol1')
51 self.assertEqual(len(cdp.mol[0].res), 1)
52 self.assertEqual(cdp.mol[0].res[0].num, 1)
53 self.assertEqual(cdp.mol[0].res[0].name, 'PYR')
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55
56 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]
57 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']
58 elements = ['H']*28 + ['C']*4
59
60
61 self.assertEqual(len(cdp.mol[0].res[0].spin), 32)
62 for i in range(len(cdp.mol[0].res[0].spin)):
63 self.assertEqual(cdp.mol[0].res[0].spin[i].num, nums[i])
64 self.assertEqual(cdp.mol[0].res[0].spin[i].name, names[i])
65 self.assertEqual(cdp.mol[0].res[0].spin[i].element, elements[i])
66 self.assert_(hasattr(cdp.mol[0].res[0].spin[i], 'pos'))
67