r14981 - in /1.3/test_suite/system_tests/scripts/frame_order/cam: free_rotor.py free_rotor2.py rigid.py rotor2.py -- November 08, 2011 - 11:20

Author: bugman
Date: Tue Nov  8 11:20:17 2011
New Revision: 14981

URL: http://svn.gna.org/viewcvs/relax?rev=14981&view=rev
Log:
Added Monte Carlo simulations to all the frame order model optimisation test 
scripts.


Modified:
    1.3/test_suite/system_tests/scripts/frame_order/cam/free_rotor.py
    1.3/test_suite/system_tests/scripts/frame_order/cam/free_rotor2.py
    1.3/test_suite/system_tests/scripts/frame_order/cam/rigid.py
    1.3/test_suite/system_tests/scripts/frame_order/cam/rotor2.py

Modified: 1.3/test_suite/system_tests/scripts/frame_order/cam/free_rotor.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/frame_order/cam/free_rotor.py?rev=14981&r1=14980&r2=14981&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/frame_order/cam/free_rotor.py 
(original)
+++ 1.3/test_suite/system_tests/scripts/frame_order/cam/free_rotor.py Tue Nov 
 8 11:20:17 2011
@@ -67,6 +67,14 @@
         grid_search(inc=11)
         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)
 

Modified: 1.3/test_suite/system_tests/scripts/frame_order/cam/free_rotor2.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/frame_order/cam/free_rotor2.py?rev=14981&r1=14980&r2=14981&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/frame_order/cam/free_rotor2.py 
(original)
+++ 1.3/test_suite/system_tests/scripts/frame_order/cam/free_rotor2.py Tue 
Nov  8 11:20:17 2011
@@ -72,6 +72,14 @@
         # 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)
 

Modified: 1.3/test_suite/system_tests/scripts/frame_order/cam/rigid.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/frame_order/cam/rigid.py?rev=14981&r1=14980&r2=14981&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/frame_order/cam/rigid.py (original)
+++ 1.3/test_suite/system_tests/scripts/frame_order/cam/rigid.py Tue Nov  8 
11:20:17 2011
@@ -5,6 +5,7 @@
 from os import sep
 
 # relax module imports.
+from generic_fns.structure.mass import centre_of_mass
 from maths_fns.rotation_matrix import euler_to_R_zyz
 from status import Status; status = Status()
 
@@ -66,6 +67,14 @@
         grid_search(inc=3)
         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)
 
@@ -78,6 +87,9 @@
 
         # Load the structure.
         structure.read_pdb(DATA_PATH+'1J7P_1st_NH.pdb')
+
+        # Store the centre of mass.
+        cdp.CoM = centre_of_mass()
 
 
     def transform(self, R, pivot):
@@ -95,6 +107,9 @@
         # Write out the new PDB.
         structure.write_pdb('devnull')
 
+        # Store the centre of mass.
+        cdp.CoM = centre_of_mass()
+
 
 # Execute the analysis.
 Analysis()

Modified: 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/rotor2.py?rev=14981&r1=14980&r2=14981&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/rotor2.py Tue Nov  8 
11:20:17 2011
@@ -75,6 +75,14 @@
         # 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)