Author: bugman
Date: Tue Oct 21 14:43:36 2014
New Revision: 26325
URL: http://svn.gna.org/viewcvs/relax?rev=26325&view=rev
Log:
Created the Structure.test_load_spins_multi_mol system test.
This is to test yet to be implemented functionality of the
structure.load_spins user function. This
is the loading of spin information similar, but not necessarily identical
molecules all loaded into
the same structural model. For this, the from_mols argument will be added.
Modified:
trunk/test_suite/system_tests/structure.py
Modified: trunk/test_suite/system_tests/structure.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/structure.py?rev=26325&r1=26324&r2=26325&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Tue Oct 21 14:43:36 2014
@@ -2921,6 +2921,65 @@
self.assertEqual(cdp.mol[0].res[0].spin[1].num, 2)
+ def test_load_spins_multi_mol(self):
+ """Test the structure.load_spins user function for loading the same
spins from multiple molecules."""
+
+ # Path of the files.
+ path = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'structures'+sep+'lactose'
+
+ # Read the PDBs.
+ self.interpreter.structure.read_pdb(file='lactose_MCMM4_S1_1.pdb',
dir=path, set_mol_name='L1')
+ self.interpreter.structure.read_pdb(file='lactose_MCMM4_S1_2.pdb',
dir=path, set_mol_name='L2')
+
+ # Delete one of the atoms.
+ self.interpreter.structure.delete(atom_id='#L2:900@C1')
+ self.interpreter.structure.delete(atom_id='#L1:900@C3')
+
+ # Atom renumbering of the second molecule, to follow from the last
atom 103 of the first structure (simulate a single PDB file).
+ for i in
range(len(cdp.structure.structural_data[0].mol[1].atom_num)):
+ cdp.structure.structural_data[0].mol[1].atom_num[i] = i + 104
+
+ # Load a few carbons.
+ self.interpreter.structure.load_spins(':900@C1', from_mols=['L1',
'L2'], mol_name_target='Lactose')
+ self.interpreter.structure.load_spins(':900@C2', from_mols=['L1',
'L2'], mol_name_target='Lactose')
+ self.interpreter.structure.load_spins(':900@C3', from_mols=['L1',
'L2'], mol_name_target='Lactose')
+
+ # Check the sequence data.
+ self.assertEqual(len(cdp.mol), 1)
+ self.assertEqual(cdp.mol[0].name, 'Lactose')
+ self.assertEqual(len(cdp.mol[0].res), 1)
+ self.assertEqual(cdp.mol[0].res[0].name, 'UNK')
+ self.assertEqual(cdp.mol[0].res[0].num, 900)
+ self.assertEqual(len(cdp.mol[0].res[0].spin), 3)
+
+ # Check the @C1 spin data.
+ self.assertEqual(cdp.mol[0].res[0].spin[0].name, 'C1')
+ self.assertEqual(cdp.mol[0].res[0].spin[0].num, None)
+ self.assertEqual(len(cdp.mol[0].res[0].spin[0].pos), 1)
+ self.assertEqual(cdp.mol[0].res[0].spin[0].pos[0][0], 6.250)
+ self.assertEqual(cdp.mol[0].res[0].spin[0].pos[0][1], 0.948)
+ self.assertEqual(cdp.mol[0].res[0].spin[0].pos[0][2], 1.968)
+
+ # Check the @C2 spin data.
+ self.assertEqual(cdp.mol[0].res[0].spin[1].name, 'C2')
+ self.assertEqual(cdp.mol[0].res[0].spin[1].num, None)
+ self.assertEqual(len(cdp.mol[0].res[0].spin[0].pos), 2)
+ self.assertEqual(cdp.mol[0].res[0].spin[1].pos[0][0], 6.250)
+ self.assertEqual(cdp.mol[0].res[0].spin[1].pos[0][1], 2.488)
+ self.assertEqual(cdp.mol[0].res[0].spin[1].pos[0][2], 2.102)
+ self.assertEqual(cdp.mol[0].res[0].spin[1].pos[1][0], 6.824)
+ self.assertEqual(cdp.mol[0].res[0].spin[1].pos[1][1], 0.916)
+ self.assertEqual(cdp.mol[0].res[0].spin[1].pos[1][2], 2.283)
+
+ # Check the @C3 spin data.
+ self.assertEqual(cdp.mol[0].res[0].spin[0].name, 'C3')
+ self.assertEqual(cdp.mol[0].res[0].spin[0].num, None)
+ self.assertEqual(len(cdp.mol[0].res[0].spin[0].pos), 1)
+ self.assertEqual(cdp.mol[0].res[0].spin[0].pos[0][0], 8.062)
+ self.assertEqual(cdp.mol[0].res[0].spin[0].pos[0][1], 0.431)
+ self.assertEqual(cdp.mol[0].res[0].spin[0].pos[0][2], 3.048)
+
+
def test_load_internal_results(self):
"""Load the PDB file using the information in a results file (using
the internal structural object)."""
r26325 - /trunk/test_suite/system_tests/structure.py