r14947 - in /1.3/test_suite/system_tests: frame_order.py scripts/frame_order/cam/free_rotor2.py -- October 31, 2011 - 15:30

Author: bugman
Date: Mon Oct 31 15:30:39 2011
New Revision: 14947

URL: http://svn.gna.org/viewcvs/relax?rev=14947&view=rev
Log:
Fixes and speed up for the 2nd frame order free rotor model system test.

The grid search has been replaced by the setting of values to that after a 
high resolution grid
search, decreasing the test time from ~39 seconds to ~0.8 seconds.


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

Modified: 1.3/test_suite/system_tests/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/frame_order.py?rev=14947&r1=14946&r2=14947&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/frame_order.py (original)
+++ 1.3/test_suite/system_tests/frame_order.py Mon Oct 31 15:30:39 2011
@@ -205,7 +205,7 @@
         pivot = array([ 37.254, 0.5, 16.7465])
         com = array([ 26.83678091, -12.37906417,  28.34154128])
         pivot_com_axis = com - pivot
-        rot_axis = array([ 0.59390169,  0.73425527, -0.16105115])
+        rot_axis = array([ 0.62649633,  0.77455282, -0.08700742])
 
         # The average position CoM.
         ave_pivot_com_axis = ds['ave pos'].CoM - pivot
@@ -230,12 +230,11 @@
 
         # The dot product.
         angle = acos(dot(cart_vect, rot_axis))
+        if angle > pi/2:
+            angle = acos(dot(cart_vect, -rot_axis))
 
         # Check the angle.
-        if angle > 3 and angle < 4:
-            self.assertAlmostEqual(angle, pi, 1)
-        else:
-            self.assertAlmostEqual(angle, 0.0, 1)
+        self.assertAlmostEqual(angle, 0.0, 2)
 
 
     def test_cam_rigid(self):

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=14947&r1=14946&r2=14947&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 Mon 
Oct 31 15:30:39 2011
@@ -63,8 +63,13 @@
         # Set the reference domain.
         frame_order.ref_domain('N')
 
+        # Set the parameters to that after a 21 increment grid search (for a 
massive speed up).
+        value.set(val=2.2143, param='ave_pos_beta')
+        value.set(val=0.897, param='ave_pos_gamma')
+        value.set(val=1.570, param='axis_theta')
+        value.set(val=1.1968, param='axis_phi')
+
         # Optimise.
-        grid_search(inc=11)
         minimise('simplex', constraints=False)
 
         # Write the results.