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SVN archive Commit Log


Commit Date  
[r18014] by bugman

Bug fix for the free-rotor isotropic cone frame order model.

The cone_theta parameter is not an optimised parameter, but a Monte Carlo '*_sim' data structure
needs to be set up for it.

2012-11-21 07:43:48 Tree
[r18013] by bugman

Added some code to allow for results visualisation in the frame order auto-analysis.

This creates the 'cone.pdb' file representation of the motion and a relax script for launching the
visualisation later on.

2012-11-21 07:41:46 Tree
[r18012] by bugman

Created PCS subset files for some of the CaM frame order test data.

2012-11-20 10:29:29 Tree
[r18011] by bugman

Updates to the CaM frame order test data auto-analysis script.

2012-11-20 10:28:25 Tree
[r18010] by bugman

Added a basic class docstring for the frame order auto-analysis.

2012-11-20 10:10:56 Tree
[r18009] by bugman

Docstring edits for the frame order auto-analysis.

2012-11-20 10:10:17 Tree
[r18008] by bugman

The Monte Carlo simulation optimisation in the frame order auto-analysis can now be changed.

The number of Sobol' points for PCS numerical integration and the function tolerance can now be set
by the user.

2012-11-20 10:07:54 Tree
[r18007] by bugman

Expansion of the variable check for the frame order auto-analysis.

2012-11-20 08:48:29 Tree
[r18006] by bugman

Updated the frame order auto-analysis __init__() docstring to describe all input arguments.

2012-11-20 08:41:56 Tree
[r18005] by bugman

The function tolerance for optimisation can now be set in the frame order auto-analysis.

As the numerical integration using Sobol' points is not very accurate, an function tolerance of
1e-25 makes no sense. Especially in the first steps with extremely low precision. This change
allows the optimisation to be significantly speed up.

2012-11-20 08:35:37 Tree
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