relax SVN archive

Increased the precision of the chi-squared value testing in the CaM frame order system tests.

The check_chi2 method has been modified so that the chi-squared value is no longer scaled, and the
precision has been increased from 1 significant figure to 4. All of the tests have been updated to
match.

Updated the 2nd CaM free-rotor frame order system tests for the correct average domain position.

The chi-squared values are now significantly lower.

Fixes for the 2nd frame order free-rotor system tests.

The average domain position parameters are now set to the correct values, matching those in the
relax log file frame_order_ave_pos_opt.log in test_suite/shared_data/frame_order/cam/free_rotor2.

Optimisation of the average domain position for the CaM frame order free-rotor models.

The log file that shows the optimisation of the average domain position for the free-rotor models
has been added to the repository for reference. This is for the simple free-rotor model, but the
optimised position holds for the isotropic cone and pseudo-ellipse model data too.

To perform the optimisation, the axis_theta and axis_phi parameters were removed from the model and
hardcoded into the target function. As the rotor axis is know, this allows the average domain
position to be optimised in isolation. Visual inspection of the results confirmed the position to
be correct.

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.

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,

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.

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.

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.

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,