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Commit Date  
[r15339] by bugman

Redesigned the test data for the frame order models.

A base script for all models, 'generate_base.py', is now used to create all of the structural data
and to back-calculate the RDC and PCS data. Rather than loading and rotating one structure per
state, the script now rotates the spin specific vectors and atomic positions. This allows sampling
of up to 1e6 states to create very accurate debugging data.

All of the README files have been removed as these are repetitive. The back_calc.py scripts and
save files have also been deleted as these are no longer used. Two new files are created and have
been added to the repository. The file 'axis_system' has a copy of the motional axis system and the
full precision Euler or spherical angles for the system. The file 'frame_order_matrix' contains the
exact values of the frame order matrix and will be used for debugging.

2012-02-15 10:19:44 Tree
[r15338] by bugman

The frame order system tests are now printing out all parameter values on failure.

2012-02-15 10:10:42 Tree
[r15337] by bugman

Merged revisions 15334-15335 via svnmerge from
svn+ssh://bugman@.../svn/relax/1.3

........
r15334 | bugman | 2012-02-15 10:58:37 +0100 (Wed, 15 Feb 2012) | 5 lines

Created the SplitIO.flush() method so that a flush() call now works with the -t and -l command line args.

This simply calls the flush() methods of both streams.
........
r15335 | bugman | 2012-02-15 11:00:24 +0100 (Wed, 15 Feb 2012) | 3 lines

The float arg checks now check against all the numpy float types (float16, float32, float64, float128).
........

2012-02-15 10:03:33 Tree
[r15336] by bugman

The print_frame_order_2nd_degree() function can now write to a file.

This can then be used for debugging in the test suite.

2012-02-15 10:01:38 Tree
[r15335] by bugman

The float arg checks now check against all the numpy float types (float16, float32, float64, float128).

2012-02-15 10:00:24 Tree
[r15334] by bugman

Created the SplitIO.flush() method so that a flush() call now works with the -t and -l command line args.

This simply calls the flush() methods of both streams.

2012-02-15 09:58:37 Tree
[r15333] by bugman

Updated the frame order test model optimisation statistics tables.

2012-02-14 18:19:16 Tree
[r15332] by bugman

Updated the frame order system test checks for the new chi2 values.

These values are for the real solution rather than minimum of the inaccurate data.

2012-02-14 18:18:21 Tree
[r15331] by bugman

Updated the frame order system tests scripts to use the exact model parameters.

The previous values were from the minimum rather than the solution.

2012-02-14 18:17:32 Tree
[r15330] by bugman

Fix for the cone PDB generation in the torsionless isotropic cone frame order model.

2012-02-14 17:47:44 Tree
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