relax SVN archive

Fix for the constraint deactivation in the frame order minimisation when no constraints are present.

This problem was introduced at r23211.

Huge increase in precision for the CaM frame order double rotor model test data.

The higher precision is because the number structures in the distribution is now over twenty million
(4500**2) rather than a quarter of a million (500**2). And the much higher precision numpy.float128
averaging of the updated data generation base script has been used.

Huge increase in precision for the CaM frame order free rotor model test data.

The higher precision is because the number structures in the distribution is now twenty million
rather than one million, and the much higher precision numpy.float128 averaging of the updated data
generation base script has been used.

This data should allow for a much better estimate of the beta and gamma average domain position
parameter values for the free rotor models which are affected by the collapse of the alpha parameter
to zero.

Fix for the RDC and PCS averaging in the CaM frame order test data generation base script.

For the double rotor model, or any multiple motional mode model, the averaging was incorrect.
Instead of dividing by N, the values should be divided by N**M, where M is the number of motional
modes.

Merged revisions 23262-23264,23267 via svnmerge from
svn+ssh://tlinnet@.../svn/relax/trunk

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r23262 | bugman | 2014-05-20 17:50:10 +0200 (Tue, 20 May 2014) | 5 lines

Python 3 fixes for the extern.numpy_future module.

These changes are necessary to allow relax to even run.
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r23263 | bugman | 2014-05-20 18:02:55 +0200 (Tue, 20 May 2014) | 20 lines

Python 3 fixes for all of the relax code base.

The command used was:
2to3 -j 4 -w \
-f buffer \
-f idioms \
-f set_literal \
-f ws_comma \
-x except \
-x import \
-x imports \
-x long \
-x numliterals \
-x xrange \
.

The lib.compat and multi.processor module changes were fatal, not useful for Python 3, and hence
reverted.
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r23264 | bugman | 2014-05-20 19:06:02 +0200 (Tue, 20 May 2014) | 8 lines

Python >= 3.2 fix for the Relax_disp.test_sod1wt_t25_to_sherekhan_input system test.

The B0 field value of the ShereKhan input files created by the relax_disp.sherekhan_input user
function was formatted as "%s". However in Python >= 3.2, floats are now converted to have 14
decimal places whereas previous Python versions only had 10 places. The user function backend now
forces only 10 decimal places to be written to the input files.
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r23267 | bugman | 2014-05-20 19:21:49 +0200 (Tue, 20 May 2014) | 5 lines

Update for the release checklist.

The log_converter.py script instructions should now work on more systems.
........

Math-domain catching for model MMQ CR72.

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 can be found via the --numpy-raise function to the systemtests.

To make the code look clean, the class object "back_calc" is no longer
being updated per time point, but is updated in the relax_disp target function in
one go.

Math-domain catching for model M61.

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 can be found via the --numpy-raise function to the systemtests.

To make the code look clean, the class object "back_calc" is no longer
being updated per time point, but is updated in the relax_disp target function in
one go.

Removed class object "back_calc" being updated per time point for model LM63.

task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models.

To make the code look clean, the class object "back_calc" is no longer
being updated per time point, but is updated in the relax_disp target function in
one go.

Math-domain catching for model IT99.

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 can be found via the --numpy-raise function to the systemtests.

To make the code look clean, the class object "back_calc" is no longer
being updated per time point, but is updated in the relax_disp target function in
one go.

Math-domain catching for model MP05.

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 can be found via the --numpy-raise function to the systemtests.

To make the code look clean, the class object "back_calc" is no longer
being updated per time point, but is updated in the relax_disp target function in
one go.