These rather important changes might be a good reason to finish the
'disp_speed' branch quickly, so that I can merge it back to trunk and
then release relax 3.2.2 as a major bugfix release :)
Regards,
Edward
On 22 May 2014 19:15, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Thu May 22 19:15:34 2014
New Revision: 23357
URL: http://svn.gna.org/viewcvs/relax?rev=23357&view=rev
Log:
Critical fix for the math domain catching of model B14.
This was discovered with the added 7 unit tests demonstrating edge case 'no
Rex' failures.
This follows from the ideas in the post
http://article.gmane.org/gmane.science.nmr.relax.devel/5858.
This is related to: task #7793: (https://gna.org/task/?7793) Speed-up of
dispersion models.
This is to implement catching of math domain errors, before they occur.
Modified:
branches/disp_speed/lib/dispersion/b14.py
Modified: branches/disp_speed/lib/dispersion/b14.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/b14.py?rev=23357&r1=23356&r2=23357&view=diff
==============================================================================
--- branches/disp_speed/lib/dispersion/b14.py (original)
+++ branches/disp_speed/lib/dispersion/b14.py Thu May 22 19:15:34 2014
@@ -147,6 +147,10 @@
@type num_points: int
"""
+ # Catch parameter values that will result in no exchange, returning
flat R2eff = R20 lines (when kex = 0.0, k_AB = 0.0).
+ if dw == 0.0 or pA == 1.0 or k_AB == 0.0:
+ return array([r20a]*num_points)
+
# Repetitive calculations (to speed up calculations).
deltaR2 = r20a - r20b
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
relax-commits@xxxxxxx
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
Re: r23357 - /branches/disp_speed/lib/dispersion/b14.py