Hi Ed.
In DPL94, R1_R2 value will be a numpy array that match the R2eff dimensions.
R1_R2 = R1 * cos(theta)**2 + r1rho_prime * sin_theta2
and theta is an array.
Best
Troels
2014-05-21 15:05 GMT+02:00 Edward d'Auvergne <[email protected]>:
> 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, <[email protected]> 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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>
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