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):
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