r22075 - /trunk/test_suite/system_tests/diffusion_tensor.py -- January 30, 2014 - 17:32

Author: bugman
Date: Thu Jan 30 17:32:34 2014
New Revision: 22075

URL: http://svn.gna.org/viewcvs/relax?rev=22075&view=rev
Log:
Created the Diffusion_tensor.test_bug_21561_tensor_pdb_failure system test.

This is to catch bug #21561 (https://gna.org/bugs/?21561), as reported by 
Martin Ballaschk
(https://gna.org/users/mab).

This catches the failure of the structure.create_diff_tensor_pdb user 
function for non-spherical
diffusion tensors when no Monte Carlo simulations are present.


Modified:
    trunk/test_suite/system_tests/diffusion_tensor.py

Modified: trunk/test_suite/system_tests/diffusion_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/diffusion_tensor.py?rev=22075&r1=22074&r2=22075&view=diff
==============================================================================
--- trunk/test_suite/system_tests/diffusion_tensor.py (original)
+++ trunk/test_suite/system_tests/diffusion_tensor.py Thu Jan 30 17:32:34 2014
@@ -407,6 +407,23 @@
                 self.assertAlmostEqual(spin.ri_data_bc[ri_id], 
spin.ri_data[ri_id])
 
 
+    def test_bug_21561_tensor_pdb_failure(self):
+        """Catch U{bug #21561<https://gna.org/bugs/?21561>} reported by 
Martin Ballaschk, the failure of the diffusion tensor PDB creation when Monte 
Carlo simulations are not present."""
+
+        # Create a data pipe.
+        self.interpreter.pipe.create('diff PDB', 'mf')
+
+        # Initialise a diffusion tensor.
+        self.interpreter.diffusion_tensor.init((2e-8, 1.3, 60, 290), 
spheroid_type='prolate', param_types=2, fixed=True)
+
+        # Load a random protein structure.
+        path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'structures'
+        self.interpreter.structure.read_pdb('Ap4Aase_res1-12.pdb', dir=path)
+
+        # Generate the tensor PDB without MC sims.
+        
self.interpreter.structure.create_diff_tensor_pdb(file=self.tmpfile_spheroid)
+
+
     def test_copy(self):
         """The user function diffusion_tensor.copy()."""