r14982 - /1.3/test_suite/system_tests/scripts/frame_order/cam/iso_cone_free_rotor.py -- November 08, 2011 - 11:20

Author: bugman
Date: Tue Nov  8 11:20:57 2011
New Revision: 14982

URL: http://svn.gna.org/viewcvs/relax?rev=14982&view=rev
Log:
Added a system test script for the iso cone, free rotor frame order test data.


Added:
    1.3/test_suite/system_tests/scripts/frame_order/cam/iso_cone_free_rotor.py
      - copied, changed from r14974, 
1.3/test_suite/system_tests/scripts/frame_order/cam/rotor2.py

Copied: 
1.3/test_suite/system_tests/scripts/frame_order/cam/iso_cone_free_rotor.py 
(from r14974, 1.3/test_suite/system_tests/scripts/frame_order/cam/rotor2.py)
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/frame_order/cam/iso_cone_free_rotor.py?p2=1.3/test_suite/system_tests/scripts/frame_order/cam/iso_cone_free_rotor.py&p1=1.3/test_suite/system_tests/scripts/frame_order/cam/rotor2.py&r1=14974&r2=14982&rev=14982&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/frame_order/cam/rotor2.py (original)
+++ 
1.3/test_suite/system_tests/scripts/frame_order/cam/iso_cone_free_rotor.py 
Tue Nov  8 11:20:57 2011
@@ -1,4 +1,4 @@
-# Script for optimising the second rotor frame order test model of CaM.
+# Script for optimising the ico cone, free rotor frame order test model of 
CaM.
 
 # Python module imports.
 from numpy import array, float64, transpose, zeros
@@ -40,7 +40,7 @@
 
         # The file paths.
         PATH_N_DOM = DATA_PATH
-        PATH_C_DOM = PATH_N_DOM+sep+'rotor2'+sep
+        PATH_C_DOM = PATH_N_DOM+sep+'iso_cone_free_rotor'+sep
 
         # Create the data pipe.
         pipe.create(pipe_name='frame order', pipe_type='frame order')
@@ -58,22 +58,28 @@
             align_tensor.reduction(full_tensor=full[i], red_tensor=red[i])
 
         # Select the model.
-        frame_order.select_model('rotor')
+        frame_order.select_model('iso cone, free rotor')
 
         # Set the reference domain.
         frame_order.ref_domain('N')
 
         # Set the parameters to that after a 11 increment grid search (for a 
massive speed up).
-        value.set(val=1.7136, param='ave_pos_alpha')
         value.set(val=0.0, param='ave_pos_beta')
         value.set(val=0.0, param='ave_pos_gamma')
-        value.set(val=1.7136, param='eigen_alpha')
-        value.set(val=0.0, param='eigen_beta')
-        value.set(val=1.7136, param='eigen_gamma')
-        value.set(val=1.3138, param='cone_sigma_max')
+        value.set(val=0.0, param='axis_theta')
+        value.set(val=0.0, param='axis_phi')
+        value.set(val=0.4375, param='cone_s1')
 
         # Optimise.
         minimise('simplex', constraints=False)
+
+        # Test Monte Carlo simulations.
+        monte_carlo.setup(number=3)
+        monte_carlo.create_data()
+        monte_carlo.initial_values()
+        minimise('simplex', constraints=False)
+        eliminate()
+        monte_carlo.error_analysis()
 
         # Write the results.
         results.write('devnull', dir=None, force=True)