r23970 - /branches/frame_order_cleanup/lib/frame_order/ -- June 16, 2014 - 11:05

Author: bugman
Date: Mon Jun 16 11:05:28 2014
New Revision: 23970

URL: http://svn.gna.org/viewcvs/relax?rev=23970&view=rev
Log:
Small speed ups for all of the frame order models in the quasi-random 
numerical PCS integration.

These changes result in an ~10% speed up.  Testing via the 
func_pseudo_ellipse() target function
using the relax profiling flag, the time for one optimisation decreased from 
158 to 146 seconds.

The changes consist of pre-calculating all rotations of the rotation matrix 
into the motional
eigenframe in one mathematical operation rather than one operation per Sobol' 
point rotation,
unpacking the Sobol' points into the respective angles prior to looping over 
the points, and taking
the absolute value of the torsion angle and testing if it is out of the 
bounds rather than checking
both the negative and positive values.


Modified:
    branches/frame_order_cleanup/lib/frame_order/double_rotor.py
    branches/frame_order_cleanup/lib/frame_order/iso_cone.py
    branches/frame_order_cleanup/lib/frame_order/iso_cone_torsionless.py
    branches/frame_order_cleanup/lib/frame_order/matrix_ops.py
    branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py
    branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse_torsionless.py
    branches/frame_order_cleanup/lib/frame_order/rotor.py

[This mail would be too long, it was shortened to contain the URLs only.]

Modified: branches/frame_order_cleanup/lib/frame_order/double_rotor.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/double_rotor.py?rev=23970&r1=23969&r2=23970&view=diff

Modified: branches/frame_order_cleanup/lib/frame_order/iso_cone.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/iso_cone.py?rev=23970&r1=23969&r2=23970&view=diff

Modified: branches/frame_order_cleanup/lib/frame_order/iso_cone_torsionless.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/iso_cone_torsionless.py?rev=23970&r1=23969&r2=23970&view=diff

Modified: branches/frame_order_cleanup/lib/frame_order/matrix_ops.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/matrix_ops.py?rev=23970&r1=23969&r2=23970&view=diff

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=23970&r1=23969&r2=23970&view=diff

Modified: 
branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse_torsionless.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse_torsionless.py?rev=23970&r1=23969&r2=23970&view=diff

Modified: branches/frame_order_cleanup/lib/frame_order/rotor.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/rotor.py?rev=23970&r1=23969&r2=23970&view=diff