mailRe: [bug #22017] LinAlgError, for all numerical CPMG models.


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Posted by Edward d'Auvergne on May 19, 2014 - 09:53:
Hi Troels,

There are two ways to solve this bug:

1)  Have the relaxation dispersion code which assembles the data from
the current data pipe into the form required for the target functions
handle the problem.

2)  Have relax give RelaxErrors preventing the user from doing anything.

Number 1) is by far the most difficult!  The reason is because there
are an incredible number of ways users can input data.  The number of
data combinations is huge.  Number 2) would be much easier - simply
present to the user:

RelaxError:  Two magnetic fields detected but data only present for one.

This could be a single function added to
specific_analyses.relax_disp.checks which is called at the start of
the minimise() API method (and any other user functions that require
it).  As users discover other invalid data combinations - which they
most definitely will - then we just add more and more check_*()
functions to raise RelaxErrors.  This is what happens in all the other
specific analyses.  Rather than handling all possible ways a user can
fit data into relax, which would require huge amounts of complex code,
we simply raise RelaxErrors telling the user what is wrong with their
data input.  This involves only a few 10 line max check_*() functions.
 In this case, the user can then decide to delete the metadata, not
set it up, or load the required data.  I would highly recommend this
simple solution.

Regards,

Edward





On 18 May 2014 22:41, Troels E. Linnet <NO-REPLY.INVALID-ADDRESS@xxxxxxx> 
wrote:
Follow-up Comment #5, bug #22017 (project relax):

This bug persists, since it will work when:

model_create = MODEL_NS_CPMG_2SITE_EXPANDED
model_create = MODEL_CR72

Somehow these models:

model_create = MODEL_NS_CPMG_2SITE_3D
model_create = MODEL_NS_CPMG_2SITE_3D_FULL
model_create = MODEL_NS_CPMG_2SITE_STAR
model_create = MODEL_NS_CPMG_2SITE_STAR_FULL

will fail to produce the data.

The point of fails, is before the R2eff values have been created for the 
other
timepoint.
But it should not be necessary.

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