r18024 - /branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py -- November 23, 2012 - 16:06

Author: bugman
Date: Fri Nov 23 16:06:12 2012
New Revision: 18024

URL: http://svn.gna.org/viewcvs/relax?rev=18024&view=rev
Log:
The CaM test data frame order auto-analysis script now specifies the models 
to use.


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=18024&r1=18023&r2=18024&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
 Fri Nov 23 16:06:12 2012
@@ -26,6 +26,9 @@
 $ ../../../../../relax full_analysis.py
 
 $ mpirun -n 3 ../../../../../relax --multi mpi4py full_analysis.py
+
+
+The free rotor pseudo-elliptic cone model is not used in this script as the 
cone X and Y opening angles cannot be differentiated with simply RDC and PCS 
data, hence this model is perfectly approximated by the free rotor isotropic 
cone.
 """
 
 # Python module imports.
@@ -72,6 +75,17 @@
 # The minimisation function tolerance cutoff to terminate optimisation 
during Monte Carlo simulations.
 MC_FUNC_TOL = 1e-2
 
+# The frame order models to use.
+MODELS = [
+    'rigid',
+    'free rotor',
+    'rotor',
+    'iso cone, torsionless',
+    'iso cone, free rotor',
+    'iso cone',
+    'pseudo-ellipse, torsionless',
+    'pseudo-ellipse'
+]
 
 # Set up the base data pipes.
 #############################
@@ -161,4 +175,4 @@
 ############
 
 # 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, 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)
+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, 
models=MODELS)