Commit | Date | |
---|---|---|
[r23625]
by
bugman
Changed the creation of Sobol' points for numerical integration in the frame order target functions. The points are now all created at once using the i4_sobol_generate() rather than i4_sobol() function |
2014-06-03 16:12:00 | Tree |
[r23624]
by
bugman
The frame_order.num_int_pts user function now throws a RelaxWarning if not enough points are used. |
2014-06-03 16:09:00 | Tree |
[r23623]
by
bugman
Fix for the relax start up detection of missing Python packages. The dep_check module is now imported first, as it used to be. This is required to check if all |
2014-06-03 14:30:06 | Tree |
[r23622]
by
bugman
Fix for a missing import in the isotropic cone CaM test data frame_order.py scripts. |
2014-06-03 09:49:00 | Tree |
[r23621]
by
bugman
Updated the parameters in all of the frame_order.py scripts for the CaM test data. The parameters are now specified at the top of the script as variables. All scripts now handle the |
2014-06-03 09:47:09 | Tree |
2014-06-03 09:26:59 | Tree | |
[r23619]
by
bugman
Updated the rotor CaM test data frame_order.py script for the parameter reduction. The rotor axis {theta, phi} polar angles have been replaced by the single axis alpha angle. This |
2014-06-03 09:24:59 | Tree |
[r23618]
by
bugman
The minimisation constraints are now turned on for all CaM test data frame_order.py optimisation scripts. |
2014-06-03 09:20:51 | Tree |
[r23617]
by
bugman
Updated the frame order representations in all of the frame_order.py scripts for the CaM test data. All PDB files are now gzipped to save space, the old pymol.cone_pdb user function calls replaced |
2014-06-03 09:18:44 | Tree |
[r23616]
by
bugman
Created a new CaM frame order test data set. This is for the rotor model with a very small torsion angle of 1 degree, and will be used as a |
2014-06-03 09:16:38 | Tree |