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SVN archive Commit Log


Commit Date  
[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The rotor axis {theta, phi} polar angles have been replaced by the single axis alpha angle.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
[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
comparison to the rigid model and for testing the performance of the rotor model for an edge case.

2014-06-03 09:16:38 Tree
[r23615] by bugman

Proper edge case handling and slight speed up of the frame order PCS integration functions.

The case whereby no Sobol' points in the numerical integration lie within the motional distribution
is now caught and the rotation matrix set to the motional eigenframe to simulate the rigid state.
As the code for averaging the PCS was changed, it was also simplified by removing an unnecessary
loop over all spins. This should speed up the PCS integration by a tiny amount.

2014-06-03 07:16:09 Tree
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