r23153 - /trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py -- May 12, 2014 - 19:49

Author: bugman
Date: Mon May 12 19:49:32 2014
New Revision: 23153

URL: http://svn.gna.org/viewcvs/relax?rev=23153&view=rev
Log:
Modified the rotor2 CaM frame order test data optimisation script to optimise 
the pivot.

Print statements has been added for comparing the optimised to the original 
pivot.  The rotation
axis is now also only created once, as it is now used in three places in the 
script, hence the two
functions for converting parameters to the new parameterisation have been 
updated.

Modified:
    trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py

Modified: trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py?rev=23153&r1=23152&r2=23153&view=diff
==============================================================================
--- trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py  
(original)
+++ trunk/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py  Mon 
May 12 19:49:32 2014
@@ -12,12 +12,8 @@
 from pipe_control.structure.mass import pipe_centre_of_mass
 
 
-def alpha_angle(pivot=None, com=None, theta=None, phi=None):
+def alpha_angle(pivot=None, com=None, axis=None):
     """Calculate and return the rotor alpha angle."""
-
-    # Create the rotor axis.
-    axis = zeros(3, float64)
-    spherical_to_cartesian([1, theta, phi], axis)
 
     # The CoM-pivot axis.
     com_piv = com - pivot
@@ -32,12 +28,8 @@
     return vector_angle(mu_xy, axis, com_piv)
 
 
-def shift_pivot(pivot_orig=None, com=None, theta=None, phi=None):
+def shift_pivot(pivot_orig=None, com=None, axis=None):
     """Shift the pivot to the closest point on the rotor axis to the CoM.)"""
-
-    # Create the rotor axis.
-    axis = zeros(3, float64)
-    spherical_to_cartesian([1, theta, phi], axis)
 
     # The closest point.
     pivot_new = closest_point_ax(line_pt=pivot_orig, axis=axis, point=com)
@@ -55,6 +47,11 @@
 AXIS_THETA = 0.69828059079619353433
 AXIS_PHI = 4.03227550621962294031
 CONE_SIGMA_MAX = 30.0 / 360.0 * 2.0 * pi
+
+# Reconstruct the rotation axis.
+AXIS = zeros(3, float64)
+spherical_to_cartesian([1, AXIS_THETA, AXIS_PHI], AXIS)
+print("Rotation axis: %s" % AXIS)
 
 # Create the data pipe.
 pipe.create(pipe_name='frame order', pipe_type='frame order')
@@ -119,7 +116,7 @@
 frame_order.ref_domain('N')
 
 # Set the initial pivot point.
-pivot = shift_pivot(pivot_orig=array([ 37.254, 0.5, 16.7465]), 
com=pipe_centre_of_mass(verbosity=0), theta=AXIS_THETA, phi=AXIS_PHI)
+pivot = shift_pivot(pivot_orig=array([ 37.254, 0.5, 16.7465]), 
com=pipe_centre_of_mass(verbosity=0), axis=AXIS)
 frame_order.pivot(pivot, fix=True)
 
 # Set the paramagnetic centre.
@@ -133,7 +130,7 @@
 value.set(param='ave_pos_alpha', val=AVE_POS_ALPHA)
 value.set(param='ave_pos_beta', val=AVE_POS_BETA)
 value.set(param='ave_pos_gamma', val=AVE_POS_GAMMA)
-value.set(param='axis_alpha', val=alpha_angle(pivot=pivot, 
com=pipe_centre_of_mass(verbosity=0), theta=AXIS_THETA, phi=AXIS_PHI))
+value.set(param='axis_alpha', val=alpha_angle(pivot=pivot, 
com=pipe_centre_of_mass(verbosity=0), axis=AXIS))
 value.set(param='cone_sigma_max', val=CONE_SIGMA_MAX)
 calc()
 
@@ -142,8 +139,14 @@
 minimise('simplex', constraints=True)
 
 # Optimise the pivot and model.
-#frame_order.pivot(pivot, fix=False)
-#minimise('simplex', constraints=False)
+frame_order.pivot(pivot, fix=False)
+minimise('simplex', constraints=True)
+
+# The distance from the optimised pivot and the rotation axis.
+opt_piv = array([cdp.pivot_x, cdp.pivot_y, cdp.pivot_z])
+print("\n\nOptimised pivot displacement: %s" % norm(pivot - opt_piv))
+pt = closest_point_ax(line_pt=pivot, axis=AXIS, point=opt_piv)
+print("Distance from axis: %s\n" % norm(pt - opt_piv))
 
 # Test Monte Carlo simulations.
 monte_carlo.setup(number=5)