r27922 - in /trunk: ./ lib/frame_order/pseudo_ellipse.py -- October 01, 2015 - 20:44

Author: bugman
Date: Thu Oct  1 20:44:41 2015
New Revision: 27922

URL: http://svn.gna.org/viewcvs/relax?rev=27922&view=rev
Log:
Merged revisions 23544 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_cleanup

........
  r23544 | bugman | 2014-05-28 17:47:55 +0200 (Wed, 28 May 2014) | 7 lines
  
  Attempt to speed up the pseudo-elliptic frame order models.
  
  The quasi-random numerical integration of the PCS for the pseudo-ellipse 
has been modified so that
  the torsion angle check for each Sobol' point is preformed before the 
tmax_pseudo_ellipse() function
  call.  A new check that the tilt angle is less than cone_theta_y, the 
larger of the two cone angles,
  has also been added to avoid tmax_pseudo_ellipse() when the theta tilt 
angle is outside of an
  isotropic cone defined by cone_theta_y.
........

Modified:
    trunk/   (props changed)
    trunk/lib/frame_order/pseudo_ellipse.py

Propchange: trunk/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Thu Oct  1 20:44:41 2015
@@ -1 +1 @@
-/branches/frame_order_cleanup:1-23195,23197-23205,23208-23322,23326-23391,23394-23424,23427-23467
+/branches/frame_order_cleanup:1-23195,23197-23205,23208-23322,23326-23391,23394-23424,23427-23467,23544

Modified: trunk/lib/frame_order/pseudo_ellipse.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/frame_order/pseudo_ellipse.py?rev=27922&r1=27921&r2=27922&view=diff
==============================================================================
--- trunk/lib/frame_order/pseudo_ellipse.py     (original)
+++ trunk/lib/frame_order/pseudo_ellipse.py     Thu Oct  1 20:44:41 2015
@@ -632,13 +632,19 @@
         # Unpack the point.
         theta, phi, sigma = points[i]
 
+        # Check the torsion angle first, for speed.
+        if sigma > sigma_max or sigma < -sigma_max:
+            continue
+
+        # As theta_x <= theta_y, check if theta is outside of the isotropic 
cone defined by theta_y to minimise calculations for speed.
+        if theta > theta_y:
+            continue
+
         # Calculate theta_max.
         theta_max = tmax_pseudo_ellipse(phi, theta_x, theta_y)
 
         # Outside of the distribution, so skip the point.
         if theta > theta_max:
-            continue
-        if sigma > sigma_max or sigma < -sigma_max:
             continue
 
         # Calculate the PCSs for this state.