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Commit Date  
[r24327] by bugman

Small fix for the large angle CaM double rotor frame order model synthetic test data.

The way the rotation angle was calculated was slightly out due to integer truncation. The integers
are now converted to floats in the generate_distribution.py script and all of the PCS and RDC data
averaged over ~20 million states has been recalculated.

2014-06-26 11:42:33 Tree
[r24326] by tlinnet

Added matrix_power to the init file in lib/dispersion.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

2014-06-25 18:41:49 Tree
[r24325] by tlinnet

First try to implement function that will calculate the matrix exponential by striding through data.

Interestingly, it does not work. Theses systemtests will fail.
test_hansen_cpmg_data_to_ns_cpmg_2site_3D
test_hansen_cpmg_data_to_ns_cpmg_2site_3D_full

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

2014-06-25 18:41:47 Tree
[r24324] by tlinnet

Initiated lengthy profiling script, that shows that doing square numpy matrix_power on strided data, can speed up the calculation by factor 1.5.

The profiling script can quicly be turned into a unit test, and includes small helper functions to calculate how to stride through the data.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

2014-06-25 17:31:45 Tree
[r24323] by tlinnet

Implemented a dependency check for numpy einsum, so relax can still start.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

2014-06-25 17:31:40 Tree
[r24322] by bugman

Added the full optimisation results for the 2nd free rotor isotropic cone frame order model.

This is for the CaM test data using the new frame_order.py optimisation script.

2014-06-25 15:21:13 Tree
[r24321] by bugman

Added the full optimisation results for the torsionless pseudo-ellipse frame order model.

This is for the CaM test data using the new frame_order.py optimisation script.

2014-06-25 15:19:02 Tree
[r24320] by bugman

Removed the now redundant disp_profile_all_3.2.2.table.txt dispersion model profiling table.

As the dispersion model profiling master script now covers all dispersion models, the output from
this script produces this table exactly. Therefore the end of the log files saved from running this
script contains this table.

2014-06-25 15:08:54 Tree
[r24319] by bugman

Updated the relaxation dispersion model profiling log file for relax version 3.2.2 vs. 3.2.1.

This adds the MMQ and 3-site models to the log file. The new information shows that there was a 4.2
times speed up for the 'MMQ CR72' model between these two relax versions, both for single spins and
clustered spins, a much greater improvement than any other of the models.

2014-06-25 15:04:00 Tree
[r24318] by bugman

Created 3 frame order system tests for the new large angle double rotor CaM synthetic data.

These are the Frame_order.test_cam_double_rotor_large_angle,
Frame_order.test_cam_double_rotor_large_angle_rdc, and
Frame_order.test_cam_double_rotor_large_angle_pcs system tests.

2014-06-25 14:53:16 Tree
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