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SVN archive Commit Log


Commit Date  
[r22531] by bugman

Improvements for the pipe_control.mol_res_spin.generate_spin_id_unique() function.

The unique spin ID now takes into account if the molecule is named or not (for single molecules).
This allows the function to be used when dealing with the structural data rather than the molecule,
residue, and spin data structure.

2014-03-26 15:14:18 Tree
[r22530] by bugman

Improvements for the log converter script.

This is for the scripted used to convert SVN messages into a format for the relax release
announcement.

The script now handles spacing better. Multi-line messages are now concatenated into a single line
using a double space between separate sentences and a single space in all other cases.

2014-03-26 14:57:21 Tree
[r22529] by bugman

Shifted all of the code for calculating the frame order rotor axis into lib.frame_order.rotor_axis.

The new frame_order.rotor_axis module consists of three function for creating a unit vector or the
rotor axis using either the axis alpha angle, the two spherical angles or the three Euler angles.

2014-03-25 16:36:10 Tree
[r22528] by bugman

Updated the chi2 value check in some of the CaM frame order system tests for the rotor model.

The chi2 value is slightly different due to truncation and conversion artifacts of the parameter set
reduction.

2014-03-25 10:33:22 Tree
[r22527] by bugman

The frame order optimisation results unpacking function now supports the axis alpha parameter.

This is in the function specific_analyses.frame_order.optimisation.unpack_opt_results().

2014-03-25 09:37:49 Tree
[r22526] by bugman

Optimisation is now turned on for the Frame_order.test_cam_rotor2 system test.

This is to reveal deficiencies in the handling of the new axis alpha parameter.

2014-03-25 09:26:03 Tree
[r22525] by bugman

Fixes for the rotor axis reconstruction in the func_rotor_qrint() frame order target function.

This is for the rotor model. The axis alpha angle is now correctly converted into the rotor axis
using the CoM and pivot point.

2014-03-25 09:08:00 Tree
[r22524] by bugman

Changes for the convert_rotor() method of the CaM frame order system test base script.

The method now sets the alpha angle rather than returning it. The method now also resets the pivot
point to the point on the rotation axis closest to the CoM.

2014-03-25 09:00:04 Tree
[r22523] by bugman

Fixes for the rotor axis alpha angle conversion in the CaM frame order system test base script.

The pivot point is not the point on the rotor axis closest to the reference point (the CoM).
Therefore the closest point is now calculated from the pivot point on the axis and the axis vector.
This closest point is needed for defining the new minimal parameter set for the rotor models.

2014-03-25 07:51:56 Tree
[r22522] by bugman

The CaM frame order system test base script is now using lib.geometry.vectors.vector_angle().

This is for correctly calculating the alpha axis angle for the rotor models.

2014-03-24 16:15:10 Tree
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