r18008 - /branches/frame_order_testing/auto_analyses/frame_order.py -- November 20, 2012 - 11:07

Author: bugman
Date: Tue Nov 20 11:07:54 2012
New Revision: 18008

URL: http://svn.gna.org/viewcvs/relax?rev=18008&view=rev
Log:
The Monte Carlo simulation optimisation in the frame order auto-analysis can 
now be changed.

The number of Sobol' points for PCS numerical integration and the function 
tolerance can now be set
by the user.


Modified:
    branches/frame_order_testing/auto_analyses/frame_order.py

Modified: branches/frame_order_testing/auto_analyses/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/auto_analyses/frame_order.py?rev=18008&r1=18007&r2=18008&view=diff
==============================================================================
--- branches/frame_order_testing/auto_analyses/frame_order.py (original)
+++ branches/frame_order_testing/auto_analyses/frame_order.py Tue Nov 20 
11:07:54 2012
@@ -42,7 +42,7 @@
 
 
 class Frame_order_analysis:
-    def __init__(self, data_pipe_full=None, data_pipe_subset=None, 
pipe_bundle=None, results_dir=None, grid_inc=11, grid_inc_rigid=21, 
min_algor='simplex', num_int_pts_grid=50, num_int_pts_subset=[20, 100], 
func_tol_subset=[1e-2, 1e-2], num_int_pts_full=[100, 1000, 200000], 
func_tol_full=[1e-2, 1e-3, 1e-4], mc_sim_num=500):
+    def __init__(self, data_pipe_full=None, data_pipe_subset=None, 
pipe_bundle=None, results_dir=None, grid_inc=11, grid_inc_rigid=21, 
min_algor='simplex', num_int_pts_grid=50, num_int_pts_subset=[20, 100], 
func_tol_subset=[1e-2, 1e-2], num_int_pts_full=[100, 1000, 200000], 
func_tol_full=[1e-2, 1e-3, 1e-4], mc_sim_num=500, mc_int_pts=1000, 
mc_func_tol=1e-3):
         """Perform the full frame order analysis.
 
         @param data_pipe_full:          The name of the data pipe containing 
all of the RDC and PCS data.
@@ -71,6 +71,10 @@
         @type func_tol_full:            list of float
         @keyword mc_sim_num:            The number of Monte Carlo 
simulations to be used for error analysis at the end of the analysis.
         @type mc_sim_num:               int
+        @keyword mc_int_num:            The number of Sobol' points for the 
PCS numerical integration during Monte Carlo simulations.
+        @type mc_int_num:               int
+        @keyword mc_func_tol:           The minimisation function tolerance 
cutoff to terminate optimisation during Monte Carlo simulations.
+        @type mc_func_tol:              float
         """
 
         # Execution lock.
@@ -89,6 +93,8 @@
         self.num_int_pts_full = num_int_pts_full
         self.func_tol_full = func_tol_full
         self.mc_sim_num = mc_sim_num
+        self.mc_int_pts = mc_int_pts
+        self.mc_func_tol = mc_func_tol
 
         # A dictionary of the data pipe names.
         self.models = {}
@@ -116,11 +122,14 @@
             # Model selection.
             self.interpreter.model_selection(method='AIC', 
modsel_pipe='final', pipes=self.pipes)
 
+            # The number of integration points.
+            self.interpreter.frame_order.num_int_pts(num=self.mc_int_pts)
+
             # Monte Carlo simulations.
             self.interpreter.monte_carlo.setup(number=self.mc_sim_num)
             self.interpreter.monte_carlo.create_data()
             self.interpreter.monte_carlo.initial_values()
-            self.interpreter.minimise(self.min_algor, constraints=False)
+            self.interpreter.minimise(self.min_algor, 
func_tol=self.mc_func_tol, constraints=False)
             self.interpreter.eliminate()
             self.interpreter.monte_carlo.error_analysis()
 
@@ -154,6 +163,10 @@
             raise RelaxError("The num_int_pts_grid user variable '%s' is 
incorrectly set.  It should be an integer." % self.mc_sim_num)
         if not isinstance(self.mc_sim_num, int):
             raise RelaxError("The mc_sim_num user variable '%s' is 
incorrectly set.  It should be an integer." % self.mc_sim_num)
+        if not isinstance(self.mc_int_pts, int):
+            raise RelaxError("The mc_int_pts user variable '%s' is 
incorrectly set.  It should be an integer." % self.mc_int_pts)
+        if not isinstance(self.mc_func_tol, float):
+            raise RelaxError("The mc_func_tol user variable '%s' is 
incorrectly set.  It should be a floating point number." % self.mc_func_tol)
 
         # Zooming minimisation (PCS subset).
         if len(self.num_int_pts_subset) != len(self.func_tol_subset):