r24487 - /branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py -- July 09, 2014 - 11:39

Author: bugman
Date: Wed Jul  9 11:39:08 2014
New Revision: 24487

URL: http://svn.gna.org/viewcvs/relax?rev=24487&view=rev
Log:
Shifted the calculation of the theta_max cone opening for the pseudo-ellipse 
outside of all loops.

This is infrastructure change for potentially eliminating all of the looping 
for the PCS numeric
integration in the future.  It however slightly speeds up the pseudo-ellipse 
frame order model.
Using 500 target function calls in the profiling_pseudo_ellipse.py script in
test_suite/shared_data/frame_order/timings/, the time spent in the 
pcs_pivot_motion_full_qrint()
function decreases from 20.849 to 20.719 seconds.


Modified:
    branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py

Modified: branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py?rev=24487&r1=24486&r2=24487&view=diff
==============================================================================
--- branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py      
(original)
+++ branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py      Wed 
Jul  9 11:39:08 2014
@@ -25,6 +25,9 @@
 # Python module imports.
 from math import cos, pi, sin, sqrt
 from numpy import divide, dot, eye, float64, multiply, repeat, sinc, 
swapaxes, tensordot, tile
+from numpy import cos as np_cos
+from numpy import sin as np_sin
+from numpy import sqrt as np_sqrt
 try:
     from scipy.integrate import quad
 except ImportError:
@@ -643,6 +646,9 @@
     # Unpack the points.
     theta, phi, sigma = swapaxes(points, 0, 1)
 
+    # Calculate theta_max.
+    theta_max = tmax_pseudo_ellipse_array(phi, theta_x, theta_y)
+
     # Loop over the samples.
     num = 0
     for i in range(len(points)):
@@ -654,11 +660,8 @@
         if theta[i] > theta_y:
             continue
 
-        # Calculate theta_max.
-        theta_max = tmax_pseudo_ellipse(phi[i], theta_x, theta_y)
-
         # Outside of the distribution, so skip the point.
-        if theta[i] > theta_max:
+        if theta[i] > theta_max[i]:
             continue
 
         # Calculate the PCSs for this state.
@@ -707,3 +710,26 @@
 
     # Return the maximum angle.
     return theta_x * theta_y / sqrt((cos(phi)*theta_y)**2 + 
(sin(phi)*theta_x)**2)
+
+
+def tmax_pseudo_ellipse_array(phi, theta_x, theta_y):
+    """The pseudo-ellipse tilt-torsion polar angle for numpy arrays.
+
+    @param phi:     The azimuthal tilt-torsion angle.
+    @type phi:      numpy rank-1 float64 array
+    @param theta_x: The cone opening angle along x.
+    @type theta_x:  float
+    @param theta_y: The cone opening angle along y.
+    @type theta_y:  float
+    @return:        The theta max angle for the given phi angle.
+    @rtype:         float
+    """
+
+    # Zero points.
+    if theta_x == 0.0:
+        return 0.0
+    elif theta_y == 0.0:
+        return 0.0
+
+    # Return the maximum angle.
+    return theta_x * theta_y / np_sqrt((np_cos(phi)*theta_y)**2 + 
(np_sin(phi)*theta_x)**2)