relax SVN archive

svn+ssh://bugman@.../svn/relax/branches/disp_speed

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r23348 | tlinnet | 2014-05-22 18:27:40 +0200 (Thu, 22 May 2014) | 1 line

Fix for wrong file name in __init__.py.
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r23349 | tlinnet | 2014-05-22 18:27:42 +0200 (Thu, 22 May 2014) | 16 lines

Added 7 unit tests demonstrating edge case 'no Rex' failures of the model 'LM63'.

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.

These tests cover all parameter value combinations which result in no exchange:

- dw = 0.0,
- pA = 1.0,
- kex = 0.0,
- dw = 0.0 and pA = 1.0,
- dw = 0.0 and kex = 0.0,
- pA = 1.0 and kex = 0.0,
- dw = 0.0, pA = 1.0, and kex = 0.0.
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r23350 | tlinnet | 2014-05-22 18:27:43 +0200 (Thu, 22 May 2014) | 8 lines

Critical fix for the math domain catching of model LM63.

This was discovered with the added 7 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.
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r23351 | tlinnet | 2014-05-22 18:30:53 +0200 (Thu, 22 May 2014) | 4 lines

Unit test _lib/_dispersion/test_ns_cpmg_2site_expanded.py copied to _lib/_dispersion/b14.py.

They are both of CPMG type, and can be re-used.
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r23356 | tlinnet | 2014-05-22 19:15:32 +0200 (Thu, 22 May 2014) | 16 lines

Added 7 unit tests demonstrating edge case 'no Rex' failures of the model 'B14'.

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.

These tests cover all parameter value combinations which result in no exchange:

- dw = 0.0,
- pA = 1.0,
- kex = 0.0,
- dw = 0.0 and pA = 1.0,
- dw = 0.0 and kex = 0.0,
- pA = 1.0 and kex = 0.0,
- dw = 0.0, pA = 1.0, and kex = 0.0.
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r23357 | tlinnet | 2014-05-22 19:15:34 +0200 (Thu, 22 May 2014) | 8 lines

Critical fix for the math domain catching of model B14.

This was discovered with the added 7 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.
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r23358 | tlinnet | 2014-05-22 19:15:36 +0200 (Thu, 22 May 2014) | 7 lines

Removed unnecessary math domain checking in model B14.

They are slowing down the code.

There is now protection for edge cases, and a last final check, before returning values.

That should be sufficient.
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r23359 | tlinnet | 2014-05-22 19:27:31 +0200 (Thu, 22 May 2014) | 5 lines

Unit test _lib/_dispersion/test_b14.py copied to _lib/_dispersion/test_cr72.py.

They are both of CPMG type, and can be re-used.
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r23364 | tlinnet | 2014-05-22 22:26:56 +0200 (Thu, 22 May 2014) | 3 lines

Copied unit test _lib/_dispersion/* to be reused for other models.
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r23413 | tlinnet | 2014-05-26 13:38:07 +0200 (Mon, 26 May 2014) | 17 lines

Added 8 unit tests demonstrating edge case 'no Rex' failures of the model 'CR72'.

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.

These tests cover all parameter value combinations which result in no exchange:

- dw = 0.0,
- pA = 1.0,
- kex = 0.0,
- dw = 0.0 and pA = 1.0,
- dw = 0.0 and kex = 0.0,
- pA = 1.0 and kex = 0.0,
- dw = 0.0, pA = 1.0, and kex = 0.0.
- kex = 1e5,
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r23414 | tlinnet | 2014-05-26 13:38:09 +0200 (Mon, 26 May 2014) | 15 lines

Critical fix for the math domain catching of model CR72.

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.

When kex is large, ex: kex = 1e5, the values of:
etapos = eta_scale * sqrt(Psi + sqrt_psi2_zeta2) / cpmg_frqs

will exceed possible numerical representation.

The cathing of these occurences needed to be re-written.
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r23415 | tlinnet | 2014-05-26 13:38:11 +0200 (Mon, 26 May 2014) | 17 lines

Added the 8th unit tests demonstrating edge case 'no Rex' failures of the model 'B14'.

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.

These tests cover all parameter value combinations which result in no exchange:

- dw = 0.0,
- pA = 1.0,
- kex = 0.0,
- dw = 0.0 and pA = 1.0,
- dw = 0.0 and kex = 0.0,
- pA = 1.0 and kex = 0.0,
- dw = 0.0, pA = 1.0, and kex = 0.0.
- kex = 1e5,
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r23416 | tlinnet | 2014-05-26 13:38:13 +0200 (Mon, 26 May 2014) | 13 lines

Critical fix for the math domain catching of model B14.

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.

When kex is large, ex: kex = 1e5, "nan" values where produced,
which was replaced with 1e100.

The cathing of these occurences needed to be re-written.
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r23417 | tlinnet | 2014-05-26 13:50:02 +0200 (Mon, 26 May 2014) | 5 lines

Critical fix for the math domain catching of model CR72.

Removed the test for kex >= 1.e5.

This catching should rather be performed on the math functions instead.
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r23418 | tlinnet | 2014-05-26 13:50:05 +0200 (Mon, 26 May 2014) | 7 lines

Critical fix for the math domain catching of model B14.

Removed the test for kex >= 1.e5.

This catching should rather be performed on the math functions instead.

In this case, it is the cathing of sinh(), not evaluating values above 710.
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r23419 | tlinnet | 2014-05-26 14:37:50 +0200 (Mon, 26 May 2014) | 17 lines

Added the 8th unit tests demonstrating edge case 'no Rex' failures of the model 'LM63'.

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.

These tests cover all parameter value combinations which result in no exchange:

- dw = 0.0,
- pA = 1.0,
- kex = 0.0,
- dw = 0.0 and pA = 1.0,
- dw = 0.0 and kex = 0.0,
- pA = 1.0 and kex = 0.0,
- dw = 0.0, pA = 1.0, and kex = 0.0.
- kex = 1e20,
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r23420 | tlinnet | 2014-05-26 14:41:52 +0200 (Mon, 26 May 2014) | 3 lines

Small fix for 8 unit tests demonstrating edge case 'no Rex' failures of the model 'ns cpmg_2site_expanded'.

The comparison of R2eff is now divided into a special case for kex having large values.
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