relax SVN archive

Added 9 unit tests demonstrating edge case 'no Rex' failures of the model 'MMQ 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,
- dwH = 0.0,

Added 8 unit tests demonstrating edge case 'no Rex' failures of the model 'IT99'.

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 = 1e19,

Added "test_m61b" to __init__.py file in unit test directory.

Modified script to be able to run systemtest Relax_disp.xxx_test_m61b_data_to_m61b.

Math-domain catching for model M61b.

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To make the code look clean, the class object "back_calc" is no longer
being updated per time point, but is updated in the relax_disp target function in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

Added 8 unit tests demonstrating edge case 'no Rex' failures of the model 'M61b'.

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,

Added "test_m61" to __init__.py in unit test directory.

Added the 8th unit tests demonstrating edge case 'no Rex' failures of the model 'DPL94'.

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:

- kex = 1e20,

Updates for some of the frame order system tests for the rotation matrix pre-calculation change.

As the rotation matrix is being pre-calculated, one consequence is that the Sobol' angles are now
full 64-bit precision rather than 32-bit. Therefore this changes the chi-squared value a little,
requiring updates to the tests.

Small speed up for the frame order target functions for most models.

The rotation matrix corresponding to each Sobol' point for the numerical integration is now
pre-calculated during target function initialisation rather than once for each function call.