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[r23865] by tlinnet

Made the lib function of CR72 accept the R20A, R20B and dw of the original array.

This is for speed-up.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

2014-06-12 10:12:59 Tree
[r23864] by tlinnet

Changed target function for model CR72.

To CR72 is now also the input of the parameters of R20A, R20B and dw.
dw is tested for zero, to return flat lines.
It is faster to search in the smaller numpy array, than the 5 dimensional dw array.

This is for speed-up.

R20A and R20B is also subtracted, to see if the full model should be used.
In the same way, it is faster to subtract the smaller array.

These small tricks are expected to give 5-10 pct. speeed-up.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

2014-06-12 10:12:58 Tree
[r23863] by bugman

Converted the double rotor frame order model target function to use the new parameterisation.

2014-06-12 10:12:19 Tree
[r23862] by bugman

Comment fixes for the eigenframe reconstruction in the frame order target functions.

2014-06-12 09:23:22 Tree
[r23861] by bugman

Fix for the previous commit - the parameter name was not correct.

2014-06-12 08:58:26 Tree
[r23860] by bugman

Added the 2nd rotor axis torsion angle to the list of frame order parameters.

This is for the double rotor model.

2014-06-12 08:57:21 Tree
[r23859] by bugman

Removed the 2nd pivot point infrastructure from the frame order analysis.

This change is almost the same as reverting r22177 of the deleted double_rotor branch. The 2nd
pivot is now defined via the pivot_disp parameter.

2014-06-12 08:53:55 Tree
[r23858] by bugman

Reparameterisation of the double rotor frame order model.

The two axes defined by spherical angles have been replaced by a full eigenframe and the second
pivot has been replaced by a single displacement along the z-axis of the eigenframe.

2014-06-12 08:47:31 Tree
[r23857] by bugman

Removed some debugging code from the frame order system tests.

This was used to activate all tests.

2014-06-12 08:44:38 Tree
[r23856] by bugman

Updated the free rotor and 2nd free rotor PDB representations using the represent_frame_order.py script.

This is for the CaM frame order test data.

2014-06-12 08:42:55 Tree
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