relax SVN archive

Added the full optimisation results for the 2nd free rotor isotropic cone frame order model.

This is for the CaM test data using the new frame_order.py optimisation script.

Added the full optimisation results for the torsionless pseudo-ellipse frame order model.

This is for the CaM test data using the new frame_order.py optimisation script.

Removed the now redundant disp_profile_all_3.2.2.table.txt dispersion model profiling table.

As the dispersion model profiling master script now covers all dispersion models, the output from
this script produces this table exactly. Therefore the end of the log files saved from running this
script contains this table.

Updated the relaxation dispersion model profiling log file for relax version 3.2.2 vs. 3.2.1.

This adds the MMQ and 3-site models to the log file. The new information shows that there was a 4.2
times speed up for the 'MMQ CR72' model between these two relax versions, both for single spins and
clustered spins, a much greater improvement than any other of the models.

Created 3 frame order system tests for the new large angle double rotor CaM synthetic data.

These are the Frame_order.test_cam_double_rotor_large_angle,
Frame_order.test_cam_double_rotor_large_angle_rdc, and
Frame_order.test_cam_double_rotor_large_angle_pcs system tests.

Fix for the CaM double rotor frame order system tests.

The torsion angle cone_sigma_max is a half angle, therefore the full angles from the data generation
script are now halved in the system test script.

Fix for the frame order target functions for when no PCS data is present.

In this case, the self.pivot structure was being created as an empty array rather than a rank-2
array with dimensions 1 and 3. This was causing the rotor models to fail, as this pivot is used to
recreate the rotation axis.

Updated the dispersion model profiling comparison of the disp_spin_speed branch vs. relax-3.2.2.

This is for the current revision r24314 and now includes all dispersion models. This shows the
large speed increases in the numeric and MMQ models recently obtained.

Note that something went wrong with the 'NS CPMG 2-site 3D full' model for the clustered analysis,
most times were around 24 seconds except for the first which was strangely 292 seconds.

Created the Frame_order.test_rigid_data_to_double_rotor_model system test.

This shows that the double rotor model works perfectly when the domains of the molecule are rigid.

Reverted r24312 as the reverse vector data structure must exist in all cases.

The command used was:
svn merge -r24312:r24311 .

.....
r24312 | bugman | 2014-06-25 10:27:03 +0200 (Wed, 25 Jun 2014) | 6 lines
Changed paths:
M /branches/frame_order_cleanup/target_functions/frame_order.py

The pivot to atom vectors, and the reverse vectors, are no longer set up in the __init__() method.

This is for the frame order target functions. The structures are generated in the calc_vectors()
method via a dot product, and hence do not need to be initialised.
.....