r23645 - /branches/frame_order_cleanup/auto_analyses/frame_order.py -- June 05, 2014 - 10:28

Author: bugman
Date: Thu Jun  5 10:28:34 2014
New Revision: 23645

URL: http://svn.gna.org/viewcvs/relax?rev=23645&view=rev
Log:
Added one more iteration for the zooming optimisation of the frame order 
auto-analysis.

This is to improve the speed of optimisation when all RDC and PCS data is 
being used.  The previous
iterations where with [100, 1000, 200000] Sobol' integration points and 
[1e-2, 1e-3, 1e-4] function
tolerances.  This has been increased to [100, 1000, 10000, 100000] and [1e-2, 
1e-3, 5e-3, 1e-4].
The final number of points has been decreased as that level of accuracy does 
not appear to be
necessary.  These are also only default values that the user can change for 
themselves.


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=23645&r1=23644&r2=23645&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py   (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py   Thu Jun  5 
10:28:34 2014
@@ -42,7 +42,7 @@
 class Frame_order_analysis:
     """The frame order auto-analysis protocol."""
 
-    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, models=['rigid', 'free rotor', 'rotor', 'iso cone, free 
rotor', 'iso cone, torsionless', 'iso cone', 'pseudo-ellipse, torsionless', 
'pseudo-ellipse']):
+    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, 10000, 100000], 
func_tol_full=[1e-2, 1e-3, 5e-3, 1e-4], mc_sim_num=500, mc_int_pts=1000, 
mc_func_tol=1e-3, models=['rigid', 'free rotor', 'rotor', 'iso cone, free 
rotor', 'iso cone, torsionless', 'iso cone', 'pseudo-ellipse, torsionless', 
'pseudo-ellipse']):
         """Perform the full frame order analysis.
 
         @param data_pipe_full:          The name of the data pipe containing 
all of the RDC and PCS data.