Hi Troels,
This change looks like it has introduced a bug. The R1_R2 value will
not be a numpy array matching the R2eff dimensions.
I have a suggestion to catch these types of problem. It's very simple
to implement too. Just add unit tests for all of the lib.dispersion
modules! Simply create new modules in
test_suite/unit_tests/_lib/_dispersion/ called test_b14.py, etc.,
import the r2eff_*() or r1rho_*() function for each, send in a set of
parameter values, and test that all the returned R2eff values match
the average of R20A and R20B (or R1rho matches the R1 + R1rho'
combination). Thanks to the clean API separation of lib.dispersion,
this would be only a few lines of code to check each module.
Something like this pseudo-code:
def test_b14(self):
"""Fill me in..."""
R2eff = r2eff_b14(r20a=1.0, r20b=2.0, pA=1.0, pB=0.0, dw=1.0,
kex=100.0, ...
for i in range(len(R2eff)):
self.assertEqual(R2eff[i], 1.5)
You could set up 3 different unit tests for each, one where dw = 0.0,
the next pA = 1.0, and the last with kex = 0.0. Or phi_ex =0.0, etc.
This will force the dispersion code to return perfect R2eff values at
all edge cases. You could even copy the tests and modify them to test
the infinite values as well. These tests will be incredibly quick to
run.
Regards,
Edward
P. S. Oh, for the test in this module, you might find the code faster
if you replace "if min(numer) == 0.0:" with "if phi_ex == 0.0 or kex
== 0.0". That would avoid operating on numpy arrays.
On 21 May 2014 13:02, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Wed May 21 13:02:56 2014
New Revision: 23296
URL: http://svn.gna.org/viewcvs/relax?rev=23296&view=rev
Log:
Align math-domain catching for model DPL94 with trunk implementation.
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 catching of errors have to be more careful.
Modified:
branches/disp_speed/lib/dispersion/dpl94.py
Modified: branches/disp_speed/lib/dispersion/dpl94.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/dpl94.py?rev=23296&r1=23295&r2=23296&view=diff
==============================================================================
--- branches/disp_speed/lib/dispersion/dpl94.py (original)
+++ branches/disp_speed/lib/dispersion/dpl94.py Wed May 21 13:02:56 2014
@@ -98,6 +98,11 @@
# The numerator.
numer = sin_theta2 * phi_ex * kex
+ # Catch zeros (to avoid pointless mathematical operations).
+ # This will result in no exchange, returning flat lines.
+ if min(numer) == 0.0:
+ return R1_R2
+
# Denominator.
denom = kex2 + spin_lock_fields2
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Re: r23296 - /branches/disp_speed/lib/dispersion/dpl94.py