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Commit Date  
[r23206] by bugman

Added the 'centre_type' argument to the structure.superimpose user function.

This allows the default 'centroid' superimposition to be replaced by a centre of mass (CoM)
superimposition instead. As the CoM and centroid position do not match, the translation vector and
Euler rotation angles will be different.

2014-05-16 14:32:03 Tree
[r23205] by bugman

Created a script for the CaM frame order test models for finding the average domain position.

As the rotation about a fixed pivot has been eliminated, the shift from 1J7P_1st_NH_rot.pdb to
1J7P_1st_NH.pdb has to be converted into a translation and rotation about the CoM. This script will
be used to replace the pivot rotation Euler angles with the translation vector and CoM rotation
Euler angles. However the structure.superimpose user function will need to be modified to handle
both the standard centroid superimposition as well as a CoM superimposition.

2014-05-16 13:55:40 Tree
[r23204] by bugman

Updated the isotropic cone CaM frame order test model optimisation script.

Due to all of the changes in the frame order analysis, the old script was no longer functional.

2014-05-16 13:39:36 Tree
[r23203] by bugman

Eliminated all of the 'line' frame order models, as they are not implemented yet.

This is just frontend code - the backend does not exist.

2014-05-16 12:36:40 Tree
[r23202] by bugman

Deletion of all of the Scipy quadratic integration functions for the PCS in the relax library.

These are no longer used, as they are far too slow. The quasi-random functions have long replaced
these.

2014-05-16 12:31:11 Tree
[r23201] by bugman

Alphabetical ordering of functions in the lib.frame_order.pseudo_ellipse module.

2014-05-16 12:20:39 Tree
[r23200] by bugman

Import cleanup for the frame order target functions.

The Scipy quadratic integration functions for the PCS have been removed.

2014-05-16 12:14:48 Tree
[r23199] by bugman

Deletion of half of the frame order target functions.

All of the target functions using Scipy quadratic integration (which cause a frame order analysis to
take over 1,000,000 years to complete) have been deleted. The quasi-random target functions that
replace these have been renamed to remove the '_qrint' ending.

2014-05-16 12:12:07 Tree
[r23198] by bugman

Clean up of the frame order target function code.

This matches the previous changes (r23197), the deletion of the frame_order.average_position user
function. The changes include the removal of the translation optimisation flag as this is now
always performed, and the removal of the flag which causes the average domain rotation pivot point
to match the motional pivot point as these are now permanently decoupled.

2014-05-16 11:44:31 Tree
[r23197] by bugman

Deletion of the frame_order.average_position user function and all of the associated backend code.

This user function allowed the user to specify five different types of displacement to the average
moving domain position:

- A pure rotation, with no translation, about the pivot of the motion in the system.
- A rotation about the pivot of the motion of the system together with a translation.
- A pure translation with no rotation.
- A rotation about the centre of mass of the moving domain with no translation.
- A rotation about the centre of mass of the moving domain together with a translation.

Now the last option will be the default and only option. This option is equivalent to the standard
superimposition algorithm (the Kabsch algorithm) to a hypothetical structure at the real average
position.

The other four are due to the history of the development of the theory. These limit the usefulness
of the theory and will only cause confusion.

2014-05-16 08:45:40 Tree
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