r26317 - /branches/frame_order_cleanup/auto_analyses/frame_order.py -- October 20, 2014 - 15:15

Author: bugman
Date: Mon Oct 20 15:15:21 2014
New Revision: 26317

URL: http://svn.gna.org/viewcvs/relax?rev=26317&view=rev
Log:
The grid search can now be skipped for the rigid model in the frame order 
auto-analysis.

If the input 3D structures are close to the real solution, the grid search 
over the translational
and rotation parameters of the rigid model could be skipped.  This speeds up 
the analysis and can
help find the real solution in problematic cases.


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=26317&r1=26316&r2=26317&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py   (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py   Mon Oct 20 
15:15:21 2014
@@ -1101,8 +1101,19 @@
         # Optimisation.
         opt = self.opt_rigid
         if opt != None:
+            # No grid search.
+            if not opt.has_grid():
+                # Set up the initial parameters.
+                print("\n\nNo grid search, so setting the translational and 
rotational parameters to zero.")
+                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)
+
             # Grid search alternation.
-            if self.rigid_grid_split:
+            elif self.rigid_grid_split:
                 # Split zooming grid search for the translation.
                 print("\n\nTranslation active - splitting the grid search 
and iterating.")
                 self.interpreter.value.set(param='ave_pos_x', val=0.0)