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SVN archive Commit Log


Commit Date  
[r24473] by bugman

Added support for the 'pivot_disp' frame order parameter to the grid search.

This is required for the double rotor model.

2014-07-07 14:28:29 Tree
[r24472] by bugman

Updated all of the CaM frame order system test chi-squared values.

These have changed slightly due to the rotation and translation changes (r24471).

2014-07-07 07:58:19 Tree
[r24471] by bugman

Changed the CaM frame order test data superimposition values.

Because the domains are now defined via the molecule name rather than the residue numbers, the
centroid of rotation set to the CoM has been shifted as now the Ca2+ ions are included in the CoM
calculation. Therefore the superimpose.py script has been updated to not delete the Ca atoms (this
reverts r23354).

All of the frame order optimisation scripts have been updated with the new rotation Euler angles and
translation vector. To match this, the system test base script for the CaM frame order test data
has also had its rotations and translations updates, and the domain user function call changed to
use molecule names.

2014-07-07 07:34:02 Tree
[r24470] by bugman

The script for representing the frame order dynamics for the CaM test data has been updated.

The domains of the system are now defined.

2014-07-05 21:18:19 Tree
[r24469] by bugman

The CaM frame order test data optimisation scripts now save more state files.

The state of the true dynamics and the fixed pivot optimisation results are now stored as well.
This might be useful for extracting these results without redoing the calculations.

2014-07-05 21:10:54 Tree
[r24468] by bugman

Updates for the frame order system tests for the float32 to float64 change (r24463).

Some chi-squared values have slightly changed.

2014-07-05 18:51:40 Tree
[r24467] by bugman

Updated the chi2 check for the large angle double rotor frame order system tests.

This is needed for the eigenframe fix.

2014-07-05 18:47:53 Tree
[r24466] by bugman

More fixes for the double rotor frame order system tests for the CaM synthetic data.

The eigensystem was inverted.

2014-07-05 18:46:51 Tree
[r24465] by bugman

Fixes for the double rotor frame order system tests for the CaM synthetic data.

The torsion angles needed to be swapped and the pivot point changed from the C terminal domain CoM
to the N domain CoM.

2014-07-05 18:37:38 Tree
[r24464] by bugman

Updated the frame order system test chi-squared values for the fix of r24461.

2014-07-05 18:29:37 Tree
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