Hi Troels,
You may wish to revert this change due to the unit test bug:
http://article.gmane.org/gmane.science.nmr.relax.devel/5938
Cheers,
Edward
On 26 May 2014 23:09, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Mon May 26 23:09:47 2014
New Revision: 23441
URL: http://svn.gna.org/viewcvs/relax?rev=23441&view=rev
Log:
Critical fix for the math domain catching of model IT99.
This was discovered with the added 8 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.
The cathing of these occurences needed to be re-written.
Modified:
branches/disp_speed/lib/dispersion/mp05.py
Modified: branches/disp_speed/lib/dispersion/mp05.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/mp05.py?rev=23441&r1=23440&r2=23441&view=diff
==============================================================================
--- branches/disp_speed/lib/dispersion/mp05.py (original)
+++ branches/disp_speed/lib/dispersion/mp05.py Mon May 26 23:09:47 2014
@@ -122,16 +122,11 @@
# Catch zeros (to avoid pointless mathematical operations).
# This will result in no exchange, returning flat lines.
if numer == 0.0:
- return R1_cos_theta2 + R1rho_prime_sin_theta2
+ return array([r1rho_prime]*num_points)
# Denominator.
waeff2_wbeff2 = waeff2*wbeff2
fact_denom = waeff2_wbeff2 + weff2*kex2
-
- # Catch math domain error of dividing with 0.
- # This is when fact_denom = 0.
- if min(abs(fact_denom)) == 0:
- return array([1e100]*num_points)
fact = 1.0 + 2.0*kex2*(pA*waeff2 + pB*wbeff2) / fact_denom
denom = waeff2_wbeff2/weff2 + kex2 - sin_theta2*phi_ex*(fact)
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Re: r23441 - /branches/disp_speed/lib/dispersion/mp05.py