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Commit Date  
[r17294] by bugman

Added some print outs for the frame order target function set up.

This make the optimisation more informative, giving feedback to the user about the integration
method, the precision, and the base data used.

2012-07-23 10:03:51 Tree
[r17293] by bugman

Created the frame_order.quad_int user function.

This is used to switch between the high precision Scipy quadratic numerical integration and the low
precision but much faster quasi-random Sobol' sequence integration.

2012-07-23 09:41:08 Tree
[r17292] by bugman

Created the frame_order.num_int_pts user function for changing the integration precision.

This is for setting the number of integration points in the Sobol' quasi-random sequence used in the
target function optimisation.

2012-07-23 09:29:40 Tree
[r17291] by bugman

Changed the structures of r17286 to be of numpy.float32 types instead of float16.

This is to speed up the calculation due to faster type conversions.

2012-07-20 14:58:06 Tree
[r17290] by bugman

Updated the 2nd free-rotor isotropic cone frame order optimisation script to match the test suite.

2012-07-20 07:57:35 Tree
[r17289] by bugman

The CaM frame order test data optimisation scripts now match the system tests.

The residues used in the C-terminal domain now match in all the tests and scripts.

2012-07-19 12:39:58 Tree
[r17288] by bugman

Fixes for all of the frame order optimisation scripts in the test suite shared data directories.

2012-07-19 09:57:18 Tree
[r17287] by bugman

Converted the frame order test data distribution generation script to the interatomic data design.

2012-07-19 08:55:09 Tree
[r17286] by bugman

Converted a number of objects in the frame order target functions to numpy.float16 types.

These were originally float64. These objects relate to the 3D structure which is not very accurate
anyway. This should help with the movement of data for the multi-processor optimisations.

2012-07-19 08:03:54 Tree
[r17285] by bugman

The rigid frame order model no longer uses the numerical quasi-random integration path.

2012-07-18 14:15:10 Tree
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