Commit | Date | |
---|---|---|
[r18022]
by
bugman
The frame_order.cone_pdb user function now defaults to 36 increments. This means that each increment is 10 degrees. This is for better visualisation. |
2012-11-23 14:19:23 | Tree |
[r18021]
by
bugman
Bug fix for the frame order auto-analysis - the cone PDB files were being placed in the wrong directories. |
2012-11-23 14:18:40 | Tree |
[r18020]
by
bugman
The final results file is now checked for by the frame order auto-analysis. This allows the model selection and Monte Carlo simulations to be skipped if already run. |
2012-11-22 14:56:44 | Tree |
[r18019]
by
bugman
The absolute path to PDB and XYZ 3D structure files is now kept in the relax data store. This is for both the internal PDB and XYZ reader, and the Scientific Python PDB reader. |
2012-11-22 10:48:15 | Tree |
2012-11-22 10:47:19 | Tree | |
[r18017]
by
bugman
The PyMOL and Molmol open_pdb() methods now check for the absolute file path. If the PDB file cannot be found on the current or relative paths, then the absolute file path is |
2012-11-22 09:33:30 | Tree |
[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 |