r25794 - /branches/frame_order_cleanup/test_suite/system_tests/frame_order.py -- September 12, 2014 - 15:30

Author: bugman
Date: Fri Sep 12 15:30:26 2014
New Revision: 25794

URL: http://svn.gna.org/viewcvs/relax?rev=25794&view=rev
Log:
Created the Frame_order.test_frame_order_pdb_model_failed_pivot system test.

This simply shows how the frame_order.pdb_model user function currently fails 
if the optimised pivot
point is outside of the PDB coordinate limits of "%8.3f".


Modified:
    branches/frame_order_cleanup/test_suite/system_tests/frame_order.py

Modified: branches/frame_order_cleanup/test_suite/system_tests/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/frame_order.py?rev=25794&r1=25793&r2=25794&view=diff
==============================================================================
--- branches/frame_order_cleanup/test_suite/system_tests/frame_order.py 
(original)
+++ branches/frame_order_cleanup/test_suite/system_tests/frame_order.py Fri 
Sep 12 15:30:26 2014
@@ -949,6 +949,43 @@
         
self.interpreter.run(script_file=self.cam_path+'generate_rotor2_distribution.py')
 
 
+    def test_frame_order_pdb_model_failed_pivot(self):
+        """Test the operation of the frame_order.pdb_model user function 
when the pivot is outside of the PDB limits."""
+
+        # Create a data pipe.
+        self.interpreter.pipe.create('frame_order.pdb_model ensemble 
failure', 'frame order')
+
+        # Load one lactose structure.
+        data_path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'structures'+sep+'lactose'
+        self.interpreter.structure.read_pdb(file='lactose_MCMM4_S1_1.pdb', 
dir=data_path, set_mol_name='lactose')
+
+        # Set the pivot point.
+        self.interpreter.frame_order.pivot([-1000, 0, 0], fix=True)
+
+        # Select a frame order model.
+        self.interpreter.frame_order.select_model('rotor')
+
+        # Define the moving part.
+        self.interpreter.domain(id='lactose', spin_id=':UNK')
+
+        # Set up the system.
+        self.interpreter.value.set(param='ave_pos_x', val=0.0)
+        self.interpreter.value.set(param='ave_pos_y', val=0.0)
+        self.interpreter.value.set(param='ave_pos_z', val=0.0)
+        self.interpreter.value.set(param='ave_pos_alpha', val=0.0)
+        self.interpreter.value.set(param='ave_pos_beta', val=0.0)
+        self.interpreter.value.set(param='ave_pos_gamma', val=0.0)
+        self.interpreter.value.set(param='axis_alpha', val=0.5)
+        self.interpreter.value.set(param='cone_sigma_max', val=0.1)
+
+        # Set up Monte Carlo data structures.
+        self.interpreter.monte_carlo.setup(10)
+        self.interpreter.monte_carlo.initial_values()
+
+        # Create the PDB model.
+        self.interpreter.frame_order.pdb_model(dir=ds.tmpdir)
+
+
     def test_frame_order_pdb_model_ensemble(self):
         """Test the operation of the frame_order.pdb_model user function 
when an ensemble of structures are loaded."""