r12946 - /branches/xyz/test_suite/system_tests/structure.py -- June 09, 2011 - 20:02

Author: bugman
Date: Thu Jun  9 20:02:09 2011
New Revision: 12946

URL: http://svn.gna.org/viewcvs/relax?rev=12946&view=rev
Log:
Modifying the function test 'test_read_xyz_internal1()'.

This is Han's patch https://gna.org/task/download.php?file_id=13144 attached 
to the task
http://gna.org/task/?7404.

The function 'test_read_xyz_internal1()' was modified so that it is more 
specific to the XYZ file
added to relax and for the new XYZ reader.


Modified:
    branches/xyz/test_suite/system_tests/structure.py

Modified: branches/xyz/test_suite/system_tests/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/xyz/test_suite/system_tests/structure.py?rev=12946&r1=12945&r2=12946&view=diff
==============================================================================
--- branches/xyz/test_suite/system_tests/structure.py (original)
+++ branches/xyz/test_suite/system_tests/structure.py Thu Jun  9 20:02:09 2011
@@ -632,14 +632,14 @@
         # Path of the files.
         path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'structures'
 
-        # Read the PDB.
-        self.interpreter.structure.read_pdb(file='Indol_test.xyz', dir=path, 
parser='internal')
+        # Read the xyz.
+        self.interpreter.structure.read_xyz(file='Indol_test.xyz', dir=path, 
parser='internal')
 
         # Test the molecule name.
-        self.assertEqual(cdp.structure.structural_data[0].mol[0].mol_name, 
'1F35_N_H_molmol_mol1')
+        self.assertEqual(cdp.structure.structural_data[0].mol[0].mol_name, 
'1-Indolizinyl')
 
         # Load a single atom and test it.
-        self.interpreter.structure.load_spins('#1F35_N_H_molmol_mol1:3@N')
+        self.interpreter.structure.load_spins('1-Indolizinyl:3@C')
         self.assertEqual(count_spins(), 1)
 
         # Try loading a few protons.
@@ -648,7 +648,3 @@
         # And now all the rest of the atoms.
         self.interpreter.structure.load_spins()
 
-        # Extract a N-Ca vector.
-        self.interpreter.structure.vectors('CA', 
spin_id='#1F35_N_H_molmol_mol1:3@N')
-        print((cdp.mol[0].res[0].spin[0]))
-        self.assert_(hasattr(cdp.mol[0].res[0].spin[0], 'bond_vect'))