Hi Troels,
I have spotted a bug in this change. The reason it is a bug is
because of the 'MMQ CR72' equations
(http://www.nmr-relax.com/manual/MMQ_CR72_model.html). A value of dwH
== 0.0 does not result in no exchange if dw != 0.0. The converse is
also true, there is exchange when dw == 0.0 if dwH != 0.0. So you
could modify the check to be:
# 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 and dwH == 0.0) or pA == 1.0 or k_AB == 0.0:
return array([r20]*num_points)
You would need to modify the unit tests to match.
Regards,
Edward
On 26 May 2014 23:09, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Mon May 26 23:09:43 2014
New Revision: 23439
URL: http://svn.gna.org/viewcvs/relax?rev=23439&view=rev
Log:
Critical fix for the math domain catching of model MMQ CR72.
This was discovered with the added 9 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/mmq_cr72.py
Modified: branches/disp_speed/lib/dispersion/mmq_cr72.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/mmq_cr72.py?rev=23439&r1=23438&r2=23439&view=diff
==============================================================================
--- branches/disp_speed/lib/dispersion/mmq_cr72.py (original)
+++ branches/disp_speed/lib/dispersion/mmq_cr72.py Mon May 26 23:09:43
2014
@@ -84,6 +84,10 @@
@type power: numpy int16, rank-1 array
"""
+ # 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 or dwH == 0.0:
+ return array([r20]*num_points)
+
# Repetitive calculations (to speed up calculations).
dw2 = dw**2
r20_kex = r20 + kex/2.0
@@ -126,9 +130,7 @@
# Catch math domain error of cosh(val > 710).
# This is when etapos > 710.
if max(etapos) > 700:
- R2eff = array([1e100]*num_points)
-
- return R2eff
+ return array([r20]*num_points)
# The full eta - values.
etaneg = etaneg_part / cpmg_frqs
@@ -154,4 +156,4 @@
if not isfinite(sum(R2eff)):
R2eff = array([1e100]*num_points)
- return R2eff
+ return R2eff
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Re: r23439 - /branches/disp_speed/lib/dispersion/mmq_cr72.py