r26023 - /branches/frame_order_cleanup/auto_analyses/frame_order.py -- September 25, 2014 - 09:05

Author: bugman
Date: Thu Sep 25 09:05:18 2014
New Revision: 26023

URL: http://svn.gna.org/viewcvs/relax?rev=26023&view=rev
Log:
Improvements for the usage of the frame_order.quad_int user function in the 
auto-analysis.

The frame_order.quad_int user function is now called even when the 
Optimisation_settings object
quad_int flag is False.  This allows for switching between the SciPy 
quadratic integration and the
quasi-random Sobol' integration, as the SciPy quadratic integration can now 
be turned off.


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=26023&r1=26022&r2=26023&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py   (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py   Thu Sep 25 
09:05:18 2014
@@ -151,10 +151,8 @@
 
                 # The numerical optimisation settings.
                 opt = self.opt_mc
-                if opt.get_min_quad_int(0):
-                    self.interpreter.frame_order.quad_int(True)
-                else:
-                    self.sobol_setup(opt.get_min_sobol_info(0))
+                
self.interpreter.frame_order.quad_int(opt.get_min_quad_int(0))
+                self.sobol_setup(opt.get_min_sobol_info(0))
 
                 # Monte Carlo simulations.
                 self.interpreter.monte_carlo.setup(number=self.mc_sim_num)
@@ -244,10 +242,8 @@
                 pass
 
             # The numerical optimisation settings.
-            if opt.get_min_quad_int(i):
-                self.interpreter.frame_order.quad_int(True)
-            else:
-                self.sobol_setup(opt.get_min_sobol_info(i))
+            self.interpreter.frame_order.quad_int(opt.get_min_quad_int(i))
+            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))
@@ -634,10 +630,8 @@
                         self.interpreter.minimise.grid_zoom(level=zoom)
 
                     # The numerical optimisation settings.
-                    if opt.get_grid_quad_int(i):
-                        self.interpreter.frame_order.quad_int(True)
-                    else:
-                        self.sobol_setup(opt.get_grid_sobol_info(i))
+                    
self.interpreter.frame_order.quad_int(opt.get_grid_quad_int(i))
+                    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))
@@ -648,10 +642,8 @@
                 # Minimise (for the PCS data subset and full RDC set).
                 for i in opt.loop_min():
                     # The numerical optimisation settings.
-                    if opt.get_min_quad_int(i):
-                        self.interpreter.frame_order.quad_int(True)
-                    else:
-                        self.sobol_setup(opt.get_min_sobol_info(i))
+                    
self.interpreter.frame_order.quad_int(opt.get_min_quad_int(i))
+                    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))
@@ -672,10 +664,8 @@
             if opt != None:
                 for i in opt.loop_min():
                     # The numerical optimisation settings.
-                    if opt.get_min_quad_int(i):
-                        self.interpreter.frame_order.quad_int(True)
-                    else:
-                        self.sobol_setup(opt.get_min_sobol_info(i))
+                    
self.interpreter.frame_order.quad_int(opt.get_min_quad_int(i))
+                    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))
@@ -753,6 +743,7 @@
                     self.interpreter.minimise.grid_zoom(level=zoom)
 
                 # The numerical optimisation settings.
+                
self.interpreter.frame_order.quad_int(opt.get_grid_quad_int(i))
                 self.sobol_setup(opt.get_grid_sobol_info(i))
 
                 # The number of increments.
@@ -767,6 +758,7 @@
             # Minimise.
             for i in opt.loop_min():
                 # The numerical optimisation settings.
+                
self.interpreter.frame_order.quad_int(opt.get_min_quad_int(i))
                 self.sobol_setup(opt.get_min_sobol_info(i))
 
                 # Perform the optimisation.