r25537 - /branches/frame_order_cleanup/auto_analyses/frame_order.py -- September 02, 2014 - 11:39

Author: bugman
Date: Tue Sep  2 11:39:40 2014
New Revision: 25537

URL: http://svn.gna.org/viewcvs/relax?rev=25537&view=rev
Log:
Change to the parameter nesting in the frame order auto-analysis.

The pivot is now taken from the rotor model for all other models.  Taking the 
pivot point from the
isotropic cone model is not a good idea as there are situations where the 
pivot point optimisation
catastrophically fails, sending the point many tens or hundreds of Angstrom 
away from the molecule.


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=25537&r1=25536&r2=25537&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py   (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py   Tue Sep  2 
11:39:40 2014
@@ -444,30 +444,15 @@
             return
 
         # The pivot from the rotor model.
-        if model in [MODEL_ISO_CONE, MODEL_FREE_ROTOR]:
-            # Printout.
-            print("Obtaining the pivot point from the rotor model.")
-
-            # Get the iso cone data pipe.
-            pipe = get_pipe(self.pipe_name_dict[MODEL_ROTOR])
-
-            # Copy the pivot parameters.
-            cdp.pivot_x = pipe.pivot_x
-            cdp.pivot_y = pipe.pivot_y
-            cdp.pivot_z = pipe.pivot_z
-
-        # The pivot from the isotropic cone model.
-        else:
-            # Printout.
-            print("Obtaining the pivot point from the isotropic cone model.")
-
-            # Get the iso cone data pipe.
-            pipe = get_pipe(self.pipe_name_dict[MODEL_ISO_CONE])
-
-            # Copy the cone axis parameters.
-            cdp.pivot_x = pipe.pivot_x
-            cdp.pivot_y = pipe.pivot_y
-            cdp.pivot_z = pipe.pivot_z
+        print("Obtaining the pivot point from the rotor model.")
+
+        # Get the iso cone data pipe.
+        pipe = get_pipe(self.pipe_name_dict[MODEL_ROTOR])
+
+        # Copy the pivot parameters.
+        cdp.pivot_x = pipe.pivot_x
+        cdp.pivot_y = pipe.pivot_y
+        cdp.pivot_z = pipe.pivot_z
 
 
     def nested_models(self):