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 |
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 |
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 |
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 |
2012-11-21 07:41:46 | Tree |
2012-11-20 10:29:29 | Tree | |
2012-11-20 10:28:25 | Tree | |
2012-11-20 10:10:56 | Tree | |
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 |
2012-11-20 10:07:54 | Tree |
2012-11-20 08:48:29 | Tree |