r25752 - /branches/frame_order_cleanup/auto_analyses/frame_order.py -- September 11, 2014 - 19:52

Author: bugman
Date: Thu Sep 11 19:52:47 2014
New Revision: 25752

URL: http://svn.gna.org/viewcvs/relax?rev=25752&view=rev
Log:
Modified the frame order auto-analysis.

The axis permutation algorithm is now performed on all isotopic cone and 
pseudo-ellipse models.
This is just in case the non-global minima was found in the original 
optimisation.  The isotropic
cone models possess two local minima whereas the pseudo-ellipse models 
possess three local minima.


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=25752&r1=25751&r2=25752&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py   (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py   Thu Sep 11 
19:52:47 2014
@@ -49,7 +49,7 @@
 from pipe_control.structure.mass import pipe_centre_of_mass
 from prompt.interpreter import Interpreter
 from specific_analyses.frame_order.data import generate_pivot
-from specific_analyses.frame_order.variables import MODEL_DOUBLE_ROTOR, 
MODEL_FREE_ROTOR, MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR, 
MODEL_ISO_CONE_TORSIONLESS, MODEL_LIST_FREE_ROTORS, MODEL_LIST_NONREDUNDANT, 
MODEL_LIST_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE, 
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS, 
MODEL_RIGID, MODEL_ROTOR
+from specific_analyses.frame_order.variables import MODEL_DOUBLE_ROTOR, 
MODEL_FREE_ROTOR, MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR, 
MODEL_ISO_CONE_TORSIONLESS, MODEL_LIST_FREE_ROTORS, MODEL_LIST_ISO_CONE, 
MODEL_LIST_NONREDUNDANT, MODEL_LIST_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE, 
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS, 
MODEL_RIGID, MODEL_ROTOR
 from status import Status; status = Status()
 
 
@@ -171,8 +171,17 @@
         @type model:        str
         """
 
-        # Loop over both permutations 'A' and 'B'.
-        for perm in ['A', 'B']:
+        # Nothing to do.
+        if model not in MODEL_LIST_ISO_CONE + MODEL_LIST_PSEUDO_ELLIPSE:
+            return
+
+        # The permutations.
+        perms = ['A']
+        if model in MODEL_LIST_PSEUDO_ELLIPSE:
+            perms.append('B')
+
+        # Loop over all permutations.
+        for perm in perms:
             # The title printout.
             title = model[0].upper() + model[1:]
             text = "Axis permutation '%s' of the %s frame order model" % 
(perm, title)
@@ -555,8 +564,7 @@
                 self.visualisation(model=model)
 
                 # Perform the axis permutation analysis.
-                if model in [MODEL_PSEUDO_ELLIPSE, 
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS]:
-                    self.axis_permutation_analysis(model=model)
+                self.axis_permutation_analysis(model=model)
 
                 # Skip to the next model.
                 continue
@@ -639,8 +647,7 @@
             self.visualisation(model=model)
 
             # Perform the axis permutation analysis.
-            if model in [MODEL_PSEUDO_ELLIPSE, 
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS]:
-                self.axis_permutation_analysis(model=model)
+            self.axis_permutation_analysis(model=model)
 
 
     def optimise_rigid(self):