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://[email protected]/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.
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