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Commit Date  
[r18599] by bugman

Updates for the full frame order analysis script in the test suite.

2013-03-03 12:39:38 Tree
[r18598] by bugman

Initial attempt at allowing the average domain position to translate in the frame order analysis.

Previously only the domain orientation was optimised around a distant pivot point to achieve a
coupled translation and rotation. This was, however, an artifact of history from when only RDCs
were being used in the analysis. It should be possible to optimise both the translation and
orientation (independent of the pivot) of the moving domain.

For this, the frame_order.ave_pos_translation has been added to allow the translation optimisation
to be toggled. The parameters 'ave_pos_x', 'ave_pos_y' and 'ave_pos_z' have been added to the
model. The analysis specific code, auto-analysis, and target function code have been modified to
allow optimisation. However there are some issues and the translation optimisation does not work.
But the original code paths do function.

2013-03-02 19:24:59 Tree
[r18597] by bugman

The calc user function for the frame order analysis now prints out the chi2 value.

2013-03-02 18:30:48 Tree
[r18596] by bugman

Some small comment fixes in the specific_fns.frame_order module.

2013-03-02 18:29:27 Tree
[r18595] by bugman

Removed some commented out dead code.

2013-03-02 16:16:55 Tree
[r18594] by bugman

Updated the test_suite.unit_tests package __all__ list to be more modern.

2013-03-01 23:22:23 Tree
[r18593] by bugman

Updated the maths_fns package __all__ list.

2013-03-01 23:04:48 Tree
[r18592] by bugman

Added empty packages to the unit tests for the lib and lib.geometry packages.

2013-03-01 22:59:51 Tree
[r18591] by bugman

Initialised the lib.geometry package.

This will be a library of all mathematics functions relating to geometry.

2013-03-01 22:46:56 Tree
[r18590] by bugman

Initialised a new package called 'lib'.

This will in the future be an extensive collection of functions, methods, classes, objects, etc.
useful for the study of all types of molecular dynamics.

2013-03-01 22:44:16 Tree
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