Menu

SVN archive Commit Log


Commit Date  
[r18016] by bugman

The structural API base pack_structs() method has been modified to add the absolute file path.

This will be used as a fall back mechanism for loading PDB or XYZ files from old state or results
files if the file cannot be found on the relative path. This is useful for the PyMOL and Molmol
user functions.

2012-11-22 09:20:35 Tree
[r18015] by bugman

Updates for the CaM frame order test data full_analysis.py script.

The domains are now linked to the PDB files for visualisation and the Monte Carlo simulations are
now much less precise to speed up the calculations.

2012-11-21 07:45:11 Tree
[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
Older >
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.