r26392 - /branches/frame_order_cleanup/auto_analyses/frame_order.py -- October 23, 2014 - 16:32

Author: bugman
Date: Thu Oct 23 16:32:15 2014
New Revision: 26392

URL: http://svn.gna.org/viewcvs/relax?rev=26392&view=rev
Log:
The pivot point can now be excluded from the grid search in the frame order 
auto-analysis.

If the initial pivot point is known to be reasonable, then it may be possible 
to skip it in the grid
search for the rotor frame order model.  This can lead to a speed up of the 
analysis and can help
with stability.  The pivot_search argument has been added to the auto-analysis
Optimisation.add_grid() method to enable this.  The get_grid_pivot_search() 
method has also been
added to allow the auto-analysis to query this and turn it off if desired.


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=26392&r1=26391&r2=26392&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py   (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py   Thu Oct 23 
16:32:15 2014
@@ -619,15 +619,17 @@
             raise RelaxError("The mc_sim_num user variable '%s' is 
incorrectly set.  It should be an integer." % self.mc_sim_num)
 
 
-    def custom_grid_incs(self, model, inc=None):
+    def custom_grid_incs(self, model, inc=None, pivot_search=True):
         """Set up a customised grid search increment number for each model.
 
-        @param model:   The frame order model.
-        @type model:    str
-        @keyword inc:   The number of grid search increments to use for each 
dimension.
-        @type inc:      int
-        @return:        The list of increment values.
-        @rtype:         list of int and None
+        @param model:           The frame order model.
+        @type model:            str
+        @keyword inc:           The number of grid search increments to use 
for each dimension.
+        @type inc:              int
+        @keyword pivot_search:  A flag which if False will prevent the pivot 
point from being included in the grid search.
+        @type pivot_search:     bool
+        @return:                The list of increment values.
+        @rtype:                 list of int and None
         """
 
         # Initialise the structure.
@@ -636,7 +638,7 @@
         # The pivot parameters.
         if hasattr(cdp, 'pivot_fixed') and not cdp.pivot_fixed:
             # Optimise the pivot for the rotor model.
-            if model == MODEL_ROTOR:
+            if pivot_search and model == MODEL_ROTOR:
                 incs += [inc, inc, inc]
 
             # Otherwise use preset values (copied from other models).
@@ -1016,7 +1018,7 @@
                 intermediate_dir += '_zoom%i' % zoom
 
             # Set up the custom grid increments.
-            incs = self.custom_grid_incs(model, inc=opt.get_grid_inc(i))
+            incs = self.custom_grid_incs(model, inc=opt.get_grid_inc(i), 
pivot_search=opt.get_grid_pivot_search(i))
             intermediate_dir += '_inc%i' % opt.get_grid_inc(i)
 
             # The numerical optimisation settings.
@@ -1442,6 +1444,7 @@
         self._grid_sobol_max_points = []
         self._grid_sobol_oversample = []
         self._grid_quad_int = []
+        self._grid_pivot_search = []
 
         # Initialise some private structures for the minimisation.
         self._min_count = 0
@@ -1473,7 +1476,7 @@
             raise RelaxError("The iteration index %i is too high, only %i 
minimisations are set up." % (i, self._min_count))
 
 
-    def add_grid(self, inc=None, zoom=None, sobol_max_points=None, 
sobol_oversample=None, quad_int=False):
+    def add_grid(self, inc=None, zoom=None, sobol_max_points=None, 
sobol_oversample=None, quad_int=False, pivot_search=True):
         """Add a grid search step.
 
         @keyword inc:               The grid search size (the number of 
increments per dimension).
@@ -1486,6 +1489,8 @@
         @type sobol_oversample:     None or int
         @keyword quad_int:          The SciPy quadratic integration flag.  
See the frame_order.quad_int user function for details.
         @type quad_int:             bool
+        @keyword pivot_search:      A flag which if False will prevent the 
pivot point from being included in the grid search.
+        @type pivot_search:         bool
         """
 
         # Value checking, as this will be set up by a user.
@@ -1501,6 +1506,7 @@
         self._grid_sobol_max_points.append(sobol_max_points)
         self._grid_sobol_oversample.append(sobol_oversample)
         self._grid_quad_int.append(quad_int)
+        self._grid_pivot_search.append(pivot_search)
 
         # Increment the count.
         self._grid_count += 1
@@ -1559,6 +1565,22 @@
         return self._grid_incs[i]
 
 
+    def get_grid_pivot_search(self, i):
+        """Return the pivot grid search flag.
+
+        @param i:   The grid search iteration from the loop_grid() method.
+        @type i:    int
+        @return:    The pivot grid search flag.
+        @rtype:     bool
+        """
+
+        # Check the index.
+        self._check_index(i, iter_type='grid')
+
+        # Return the value.
+        return self._grid_pivot_search[i]
+
+
     def get_grid_quad_int(self, i):
         """Return the SciPy quadratic integration flag for the given 
iteration.