relax SVN archive

svn+ssh://bugman@.../svn/relax/branches/frame_order_cleanup

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r24327 | bugman | 2014-06-26 13:42:33 +0200 (Thu, 26 Jun 2014) | 7 lines

Small fix for the large angle CaM double rotor frame order model synthetic test data.

The way the rotation angle was calculated was slightly out due to integer truncation. The integers
are now converted to floats in the generate_distribution.py script and all of the PCS and RDC data
averaged over ~20 million states has been recalculated.
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r24328 | bugman | 2014-06-26 14:21:15 +0200 (Thu, 26 Jun 2014) | 8 lines

Added proper support for the double rotor frame order models to the system test scripts.

This is for the CaM synthetic data. The base script can now handle the current parameterisation of
the double rotor model with a single pivot, an eigenframe, and the second pivot defined by a
displacement along the z-axis. The scripts for the double_rotor and double_rotor_large_angle data
sets have been changed to use this parameterisation as well.
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r24329 | bugman | 2014-06-26 14:27:55 +0200 (Thu, 26 Jun 2014) | 5 lines

Attempt at implementing the 2nd degree frame order matrix for the double rotor model.

This is required for the RDC.
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r24330 | bugman | 2014-06-26 14:31:30 +0200 (Thu, 26 Jun 2014) | 6 lines

The second torsion angle is now printed out for the frame order system tests.

This is in the system test class mesg_opt_debug() method and allows for better debugging of the
double rotor models.
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r24331 | bugman | 2014-06-26 14:46:43 +0200 (Thu, 26 Jun 2014) | 5 lines

Fix for the Frame_order.test_cam_double_rotor_large_angle* system tests.

The system test script was pointing to the wrong data directory.
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r24332 | bugman | 2014-06-26 16:29:46 +0200 (Thu, 26 Jun 2014) | 6 lines

Fix for the double rotor frame order matrix assembly function.

The rotations where applied in reverse, hence the 2nd degree frame order matrix was the Kronecker
product transpose of the correct form.
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r24333 | bugman | 2014-06-26 16:32:23 +0200 (Thu, 26 Jun 2014) | 3 lines

The double rotor frame order system tests are no longer blacklisted.
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r24334 | bugman | 2014-06-26 16:40:02 +0200 (Thu, 26 Jun 2014) | 3 lines

Updated the chi-squared values being checked for the double rotor frame order system tests.
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r24344 | bugman | 2014-06-27 15:57:39 +0200 (Fri, 27 Jun 2014) | 5 lines

Shifted the frame order geometric representation functions into their own module.

This is the new specific_analyses.frame_order.geometric module.
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r24345 | bugman | 2014-06-27 16:07:16 +0200 (Fri, 27 Jun 2014) | 7 lines

The frame order geometric representation functions are no longer PDB specific.

Instead the format argument is accepted. This will allow different formats to be supported in the
future. Because of this change, all specific_analyses.frame_order.geometric.pdb_*() functions has
been renamed to create_*().
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r24346 | bugman | 2014-06-27 16:31:45 +0200 (Fri, 27 Jun 2014) | 7 lines

Created an auxiliary function for automatically generating the pivots of the frame order analysis.

This is the new specific_analyses.frame_order.data.generate_pivot() function. It will generate the
1st or 2nd pivot, hence supporting both the single motion models and the double motion double rotor
model.
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