r18011 - /branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py -- November 20, 2012 - 11:28

Author: bugman
Date: Tue Nov 20 11:28:25 2012
New Revision: 18011

URL: http://svn.gna.org/viewcvs/relax?rev=18011&view=rev
Log:
Updates to the CaM frame order test data auto-analysis script.


Modified:
    
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py

Modified: 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py?rev=18011&r1=18010&r2=18011&view=diff
==============================================================================
--- 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py
 (original)
+++ 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py
 Tue Nov 20 11:28:25 2012
@@ -45,21 +45,32 @@
 # The more precise grid search size for the initial rigid model (the number 
of increments per dimension).
 GRID_INC_RIGID = 31
 
-# The number of Sobol' integration points to use in the grid searches.
+# The number of Sobol' points for the PCS numerical integration in the grid 
searches.
 NUM_INT_PTS_GRID = 50
 
-# The list of the number of Sobol' integration points to use iteratively in 
the optimisations after the grid search (for the PCS data subset).
+# The list of the number of Sobol' points for the PCS numerical integration 
to use iteratively in the optimisations after the grid search (for the PCS 
data subset).
 NUM_INT_PTS_SUBSET = [100]
 
-# The list of the number of Sobol' integration points to use iteratively in 
the optimisations after the grid search (for all PCS and RDC data).
-NUM_INT_PTS_FULL = [100, 1000]
-#NUM_INT_PTS_FULL = [100, 1000, 200000]
+# The minimisation function tolerance cutoff to terminate optimisation (for 
the PCS data subset, see the minimise user function).
+FUNC_TOL_SUBSET = [1e-2]
+
+# The list of the number of Sobol' points for the PCS numerical integration 
to use iteratively in the optimisations after the grid search (for all PCS 
and RDC data).
+NUM_INT_PTS_FULL = [100, 1000, 10000]
+
+# The minimisation function tolerance cutoff to terminate optimisation (for 
all PCS and RDC data, see the minimise user function).
+FUNC_TOL_FULL = [1e-2, 1e-3, 1e-4]
 
 # The optimisation technique.
 MIN_ALGOR = 'simplex'
 
 # The number of Monte Carlo simulations to be used for error analysis at the 
end of the protocol.
-MC_NUM = 3
+MC_NUM = 100
+
+# The number of Sobol' points for the PCS numerical integration during Monte 
Carlo simulations.
+MC_INT_PTS = 1000
+
+# The minimisation function tolerance cutoff to terminate optimisation 
during Monte Carlo simulations.
+MC_FUNC_TOL = 1e-3
 
 
 # Set up the base data pipes.
@@ -146,4 +157,4 @@
 ############
 
 # Do not change!
-Frame_order_analysis(data_pipe_full=DATA, data_pipe_subset=SUBSET, 
pipe_bundle=PIPE_BUNDLE, grid_inc=GRID_INC, grid_inc_rigid=GRID_INC_RIGID, 
min_algor=MIN_ALGOR, num_int_pts_grid=NUM_INT_PTS_GRID, 
num_int_pts_subset=NUM_INT_PTS_SUBSET, num_int_pts_full=NUM_INT_PTS_FULL, 
mc_sim_num=MC_NUM)
+Frame_order_analysis(data_pipe_full=DATA, data_pipe_subset=SUBSET, 
pipe_bundle=PIPE_BUNDLE, grid_inc=GRID_INC, grid_inc_rigid=GRID_INC_RIGID, 
min_algor=MIN_ALGOR, num_int_pts_grid=NUM_INT_PTS_GRID, 
num_int_pts_subset=NUM_INT_PTS_SUBSET, func_tol_subset=FUNC_TOL_SUBSET, 
num_int_pts_full=NUM_INT_PTS_FULL, func_tol_full=FUNC_TOL_FULL, 
mc_sim_num=MC_NUM, mc_int_pts=MC_INT_PTS, mc_func_tol=MC_FUNC_TOL)