relax SVN archive

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.
.....

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.

Created a frame order optimisation script for the CaM double rotor test suite data.

This is the script used for testing the implementation, it will not be used in the test suite.

Corrected the printout from the CaM frame order data generation base script.

The number of states used in the distribution of domain positions is now correctly reported for the
models with multiple modes of motion.

Created a new synthetic CaM data set for the double rotor frame order model.

This is the same as the test_suite/shared_data/frame_order/cam/double_rotor data except that the
angles have been increased from 11.5 and 10.5 degrees to 85.0 and 55.0 for the two torsion angles.
This is to help in debugging the double rotor model as the original test data is too close to the
rigid state to notice certain issues.

Triple speed in NS MMQ 3site, after using numpy.linalg.matrix_power instead of the lib version in relax.

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

Comment and spell fixing in NS CPMG 2site 3d.

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

Small fix for making sure that power is a integer in ns mmq 2site.

Following system tests was failing.
- Relax_disp.test_korzhnev_2005_15n_dq_data
- Relax_disp.test_korzhnev_2005_15n_sq_data
- Relax_disp.test_korzhnev_2005_15n_zq_data
- Relax_disp.test_korzhnev_2005_1h_sq_data
- Relax_disp.test_korzhnev_2005_all_data
- Relax_disp.test_korzhnev_2005_all_data_disp_speed_bug

They should already be integers, but is now solved.

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