r26313 - /branches/frame_order_cleanup/auto_analyses/frame_order.py -- October 20, 2014 - 09:54

Author: bugman
Date: Mon Oct 20 09:54:11 2014
New Revision: 26313

URL: http://svn.gna.org/viewcvs/relax?rev=26313&view=rev
Log:
The simulation is now turned of for intermediate results in the frame order 
auto-analysis.

The intermediate results are only for checking, so for these the full 
pseudo-Brownian dynamics
simulations are not required.  The simulation flag has been introduced into 
the results_output()
method of the auto-analysis to control this.


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=26313&r1=26312&r2=26313&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py   (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py   Mon Oct 20 
09:54:11 2014
@@ -965,7 +965,7 @@
                     self.interpreter.minimise.grid_search(inc=incs)
 
                     # Store the intermediate results and statistics.
-                    self.results_output(model=model, 
dir=model_directory(model, base_dir=intermediate_dir), results_file=True)
+                    self.results_output(model=model, 
dir=model_directory(model, base_dir=intermediate_dir), results_file=True, 
simulation=False)
                     count_sobol_points(dir=intermediate_dir, force=True)
                     summarise(dir=intermediate_dir, force=True)
 
@@ -990,7 +990,7 @@
                     
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i), 
func_tol=func_tol, max_iter=max_iter)
 
                     # Store the intermediate results.
-                    self.results_output(model=model, 
dir=model_directory(model, base_dir=intermediate_dir), results_file=True)
+                    self.results_output(model=model, 
dir=model_directory(model, base_dir=intermediate_dir), results_file=True, 
simulation=False)
                     count_sobol_points(dir=intermediate_dir, force=True)
                     summarise(dir=intermediate_dir, force=True)
 
@@ -1034,7 +1034,7 @@
                     
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i), 
func_tol=func_tol, max_iter=max_iter)
 
                     # Store the intermediate results.
-                    self.results_output(model=model, 
dir=model_directory(model, base_dir=intermediate_dir), results_file=True)
+                    self.results_output(model=model, 
dir=model_directory(model, base_dir=intermediate_dir), results_file=True, 
simulation=False)
                     count_sobol_points(dir=intermediate_dir, force=True)
                     summarise(dir=intermediate_dir, force=True)
 
@@ -1292,7 +1292,7 @@
         return new
 
 
-    def results_output(self, dir=None, model=None, results_file=True):
+    def results_output(self, dir=None, model=None, results_file=True, 
simulation=True):
         """Create visual representations of the frame order results for the 
given model.
 
         This will call the following user functions:
@@ -1313,6 +1313,8 @@
         @type model:            str
         @keyword results_file:  A flag which if True will cause a results 
file to be created via the results.write user function.
         @type results_file:     bool
+        @keyword simulation:    A flag which if True will allow the 
pseudo-Brownian frame order dynamics simulation to be run.
+        @type simulation:       bool
         """
 
         # Printout.
@@ -1341,7 +1343,8 @@
         script.close()
 
         # The pseudo-Brownian dynamics simulation.
-        self.interpreter.frame_order.simulate(dir=dir, 
step_size=self.brownian_step_size, snapshot=self.brownian_snapshot, 
total=self.brownian_total, force=True)
+        if simulation:
+            self.interpreter.frame_order.simulate(dir=dir, 
step_size=self.brownian_step_size, snapshot=self.brownian_snapshot, 
total=self.brownian_total, force=True)
 
 
     def sobol_setup(self, info=None):