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Commit Date  
[r23626] by bugman

Increased the number of integration points from 50 or 100 to 5000.

This is for all CaM frame_order.py test data optimisation scripts. The higher number of points are
essential for optimising the frame order models and hence for checking the relax implementation.

2014-06-03 16:29:44 Tree
[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
from the extern.sobol.sobol_lib module.

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
required modules are installed and to present understandable messages to the user rather than
cryptic ImportError messages with tracebacks.

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
change to the translation + CoM rotation for the average domain position rather than having a pure
rotation about a fixed pivot, which is no longer supported.

2014-06-03 09:47:09 Tree
[r23620] by bugman

Fix for a fatal typo in r23618.

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The rotor axis {theta, phi} polar angles have been replaced by the single axis alpha angle.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
now matches the script for the 2nd rotor model.

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
with pymol.frame_order, and an average domain PDB file for the exact solution is now created in all
cases.

2014-06-03 09:18:44 Tree
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