r22077 - in /branches/double_rotor: ./ test_suite/system_tests/diffusion_tensor.py -- January 30, 2014 - 17:59

Author: bugman
Date: Thu Jan 30 17:59:16 2014
New Revision: 22077

URL: http://svn.gna.org/viewcvs/relax?rev=22077&view=rev
Log:
Merged revisions 22075 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk

........
  r22075 | bugman | 2014-01-30 17:32:34 +0100 (Thu, 30 Jan 2014) | 9 lines
  
  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:
    branches/double_rotor/   (props changed)
    branches/double_rotor/test_suite/system_tests/diffusion_tensor.py

Propchange: branches/double_rotor/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Thu Jan 30 17:59:16 2014
@@ -1,1 +1,1 @@
-/trunk:1-22068,22074
+/trunk:1-22068,22074-22075

Modified: branches/double_rotor/test_suite/system_tests/diffusion_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/system_tests/diffusion_tensor.py?rev=22077&r1=22076&r2=22077&view=diff
==============================================================================
--- branches/double_rotor/test_suite/system_tests/diffusion_tensor.py 
(original)
+++ branches/double_rotor/test_suite/system_tests/diffusion_tensor.py Thu Jan 
30 17:59:16 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()."""