relax SVN archive

Merged revisions 23360 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r23360 | bugman | 2014-05-22 19:39:22 +0200 (Thu, 22 May 2014) | 6 lines

Improvement for the unit test printouts when run with the --time command line option.

The full unit test name is now printed out, reverting to the old behaviour (prior to r21965).
However the shortened test names are preserved for the other test suite categories.
........

Improvement for the unit test printouts when run with the --time command line option.

The full unit test name is now printed out, reverting to the old behaviour (prior to r21965).
However the shortened test names are preserved for the other test suite categories.

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.

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.

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.

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.

The average domain rotation centroid is printed out when setting up the frame order target functions.

This is to help the user understand what is happening in the analysis.

Updated the CaM frame order test model superimposition script.

The Ca2+ atoms are now deleted from the structures before superimposition so that the centroid
matches that used in the frame order analysis.

Merged revisions 23352 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r23352 | bugman | 2014-05-22 18:31:35 +0200 (Thu, 22 May 2014) | 3 lines

Removed a debugging printout.
........

Removed a debugging printout.