r26022 - /branches/frame_order_cleanup/auto_analyses/frame_order.py -- September 24, 2014 - 18:51

Author: bugman
Date: Wed Sep 24 18:51:21 2014
New Revision: 26022

URL: http://svn.gna.org/viewcvs/relax?rev=26022&view=rev
Log:
Activated the SciPy quadratic integration in the frame order auto-analysis.

If the Optimisation_settings object has been set up with the quad_int flag, 
then the auto-analysis
will skip the sobol_setup() method and instead directly call the 
frame_order.quad_int user function.
Optimisation will then use the SciPy quadratic integration rather than the 
quasi-random Sobol'
integration.


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=26022&r1=26021&r2=26022&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py   (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py   Wed Sep 24 
18:51:21 2014
@@ -151,7 +151,10 @@
 
                 # The numerical optimisation settings.
                 opt = self.opt_mc
-                self.sobol_setup(opt.get_min_sobol_info(0))
+                if opt.get_min_quad_int(0):
+                    self.interpreter.frame_order.quad_int(True)
+                else:
+                    self.sobol_setup(opt.get_min_sobol_info(0))
 
                 # Monte Carlo simulations.
                 self.interpreter.monte_carlo.setup(number=self.mc_sim_num)
@@ -241,7 +244,10 @@
                 pass
 
             # The numerical optimisation settings.
-            self.sobol_setup(opt.get_min_sobol_info(i))
+            if opt.get_min_quad_int(i):
+                self.interpreter.frame_order.quad_int(True)
+            else:
+                self.sobol_setup(opt.get_min_sobol_info(i))
 
             # Perform the optimisation.
             
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i), 
func_tol=opt.get_min_func_tol(i), max_iter=opt.get_min_max_iter(i))
@@ -628,7 +634,10 @@
                         self.interpreter.minimise.grid_zoom(level=zoom)
 
                     # The numerical optimisation settings.
-                    self.sobol_setup(opt.get_grid_sobol_info(i))
+                    if opt.get_grid_quad_int(i):
+                        self.interpreter.frame_order.quad_int(True)
+                    else:
+                        self.sobol_setup(opt.get_grid_sobol_info(i))
 
                     # Set up the custom grid increments.
                     incs = self.custom_grid_incs(model, 
inc=opt.get_grid_inc(i))
@@ -639,7 +648,10 @@
                 # Minimise (for the PCS data subset and full RDC set).
                 for i in opt.loop_min():
                     # The numerical optimisation settings.
-                    self.sobol_setup(opt.get_min_sobol_info(i))
+                    if opt.get_min_quad_int(i):
+                        self.interpreter.frame_order.quad_int(True)
+                    else:
+                        self.sobol_setup(opt.get_min_sobol_info(i))
 
                     # Perform the optimisation.
                     
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i), 
func_tol=opt.get_min_func_tol(i), max_iter=opt.get_min_max_iter(i))
@@ -660,7 +672,10 @@
             if opt != None:
                 for i in opt.loop_min():
                     # The numerical optimisation settings.
-                    self.sobol_setup(opt.get_min_sobol_info(i))
+                    if opt.get_min_quad_int(i):
+                        self.interpreter.frame_order.quad_int(True)
+                    else:
+                        self.sobol_setup(opt.get_min_sobol_info(i))
 
                     # Perform the optimisation.
                     
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i), 
func_tol=opt.get_min_func_tol(i), max_iter=opt.get_min_max_iter(i))