r25929 - /branches/frame_order_cleanup/auto_analyses/frame_order.py -- September 19, 2014 - 18:33

Author: bugman
Date: Fri Sep 19 18:33:01 2014
New Revision: 25929

URL: http://svn.gna.org/viewcvs/relax?rev=25929&view=rev
Log:
Updated the frame order auto-analysis to call the new frame_order.simulate 
user function.

Although not implemented yet, this allows the user function to create the 
simulation PDB file in the
future.


Modified:
    branches/frame_order_cleanup/auto_analyses/frame_order.py

Modified: branches/frame_order_cleanup/auto_analyses/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/auto_analyses/frame_order.py?rev=25929&r1=25928&r2=25929&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py   (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py   Fri Sep 19 
18:33:01 2014
@@ -671,8 +671,9 @@
 
         # The results file already exists, so read its contents instead.
         if self.read_results(model=model, 
pipe_name=self.pipe_name_dict[model]):
-            # The PDB representation of the model (in case this was not 
completed correctly).
+            # The PDB representation of the model and the pseudo-Brownian 
dynamics simulation (in case this was not completed correctly).
             
self.interpreter.frame_order.pdb_model(dir=self.model_directory(model), 
force=True)
+            
self.interpreter.frame_order.simulate(dir=self.model_directory(model), 
force=True)
 
             # Nothing more to do.
             return
@@ -722,8 +723,9 @@
         # Save the results.
         self.interpreter.results.write(dir=self.model_directory(model), 
force=True)
 
-        # The PDB representation of the model.
+        # The PDB representation of the model and the pseudo-Brownian 
dynamics simulation.
         
self.interpreter.frame_order.pdb_model(dir=self.model_directory(model), 
force=True)
+        
self.interpreter.frame_order.simulate(dir=self.model_directory(model), 
force=True)
 
 
     def print_results(self):
@@ -911,8 +913,9 @@
         if model != 'final' and model.replace(' permutation A', 
'').replace(' permutation B', '') != cdp.model:
             raise RelaxError("The model '%s' does not match the model '%s' 
of the current data pipe." % (model.replace(' permuted', ''), cdp.model))
 
-        # The PDB representation of the model.
+        # The PDB representation of the model and the pseudo-Brownian 
dynamics simulation.
         
self.interpreter.frame_order.pdb_model(dir=self.model_directory(model), 
force=True)
+        
self.interpreter.frame_order.simulate(dir=self.model_directory(model), 
force=True)
 
         # Create the visualisation script.
         subsection(file=sys.stdout, text="Creating a PyMOL visualisation 
script.")