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SVN archive Commit Log


Commit Date  
[r24498] by bugman

Updated the frame order optimisation results for the CaM isotropic cone test data.

The optimisation in the frame_order.py is now of higher precision with the number of Sobol' numeric
integration points significantly increased, especially for the Monte Carlo simulations. The new
frame order representation files have been added to the repository and the old ones removed.

2014-07-09 15:09:10 Tree
[r24497] by bugman

Added the log file which should have been committed at r24496.

The number of function calls has also been decreased to 100.

2014-07-09 14:36:14 Tree
[r24496] by bugman

Added a profiling script and log file for the free rotor frame order model.

2014-07-09 14:20:51 Tree
[r24495] by bugman

Modified the specific_analyses.frame_order.parameters.update_model() function.

The pivot parameters are now set to 0.0 if they do not currently exist. They were previously
excluded from this initialisation, but this is required for the frame order models if the pivot is
not initially fixed at a give location in the PDB space.

2014-07-09 13:31:21 Tree
[r24494] by bugman

The frame order grid search is now checking if the pivot point has been set.

2014-07-09 12:59:58 Tree
[r24493] by bugman

Created the specific_analyses.frame_order.checks.check_pivot() function.

This is to check that the pivot point has been set.

2014-07-09 12:59:32 Tree
[r24492] by bugman

Added the new variables module to the specific_analyses.frame_order package __all__ list.

2014-07-09 12:23:48 Tree
[r24491] by bugman

Removal of unused imports from the lib.frame_order.rotor module as identified using pylint.

2014-07-09 10:04:11 Tree
[r24490] by bugman

Increased the function call number to 500 in the pseudo-ellipse frame order model profiling script.

The profiling log file has also been added to show where the slowness is - specifically that the
numeric PCS integration takes almost the same amount of time as the RDC frame order matrix
construction using the scipy.integrate.quad() function.

2014-07-09 10:02:55 Tree
[r24489] by bugman

Created a profiling script and log file for the isotropic cone frame order model.

This shows where the slow points of the model are, using 2000 target function calls.

2014-07-09 09:59:05 Tree
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