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Commit Date  
[r26102] by bugman

Some fixes and additional checks for the Structure.test_mean system test.

2014-09-30 16:07:02 Tree
[r26101] by bugman

Import fix for r26099.

2014-09-30 15:32:11 Tree
[r26100] by bugman

Converted all of the pipe_control.strucuture.main functions to use the check_structure() object.

This standardises and improves all of the checks.

2014-09-30 15:31:30 Tree
[r26099] by bugman

Created the pipe_control.structure.main.check_structure() checking object.

This will be used for providing much more detailed feedback for when structural information is
missing.

2014-09-30 15:26:24 Tree
[r26098] by bugman

Fixes and simplifications for the pipe_control.pipes.check_pipe() checking object.

One of the RelaxError classes were not initialised and the docstring was incorrect.

2014-09-30 14:56:28 Tree
[r26097] by bugman

Implemented the structure.mean user function frontend.

The backend is currently just a stub function.

2014-09-30 13:50:08 Tree
[r26096] by bugman

Created the Structure.test_mean system test.

This is to test the functionality of a planned new feature, the structure.mean user function. This
is an analysis aid that will calculate the mean structure from all loaded models.

2014-09-30 13:32:36 Tree
[r26095] by tlinnet

Implemented counting of outliers for statistics.

This is to get a better feeling why some statistics are very much different between NI.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.

2014-09-30 08:41:07 Tree
[r26094] by bugman

Improvements to the summary table for the frame order auto-analysis.

The rotor and free rotor model motional eigenframe parameter axis_alpha is now being converted into
spherical angles and reported in the table. This allows the motional eigenframe of all models to be
easily compared in the table.

2014-09-30 07:49:39 Tree
[r26093] by bugman

Merged revisions 26085,26087-26088 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r26085 | tlinnet | 2014-09-27 12:20:33 +0200 (Sat, 27 Sep 2014) | 12 lines

For relaxation dispersion, modified that the Grid search and linear constraints for parameter "k_AB" is between 0-100.

The parameter is only used in the TSMFK01 model.

The "k_AB" parameter is only for very slow forward exchange rate.
The extected values should according to the reference paper:

Tollinger, M., Skrynnikov, N. R., Mulder, F. A. A., Forman-Kay, J. D., and Kay, L. E. (2001). Slow dynamics in folded and unfolded states of an sh3 domain. J. Am. Chem. Soc., 123(46), 11341-11352. (10.1021/ja011300z)

The paper conserns values of k_AB in the region 0.1 to 5.0.

If the exchange rate is any higher value of this, then another model should be used for the analysis.
........
r26087 | tlinnet | 2014-09-27 14:49:46 +0200 (Sat, 27 Sep 2014) | 3 lines

Set the default insignificance value to 0.0 instead of 1.0.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.
........
r26088 | tlinnet | 2014-09-27 16:33:01 +0200 (Sat, 27 Sep 2014) | 3 lines

Modified the Grid search limits for parameter "k_AB" to be between 0.1 and 20.0 rad/s.

This is for the TSMFK01 model, where values much above 10/20 is not expected.
........

2014-09-27 15:58:49 Tree
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