relax SVN archive

Fix for systemtest test_korzhnev_2005_all_data_disp_speed_bug.

The precision is lowered, and now matches the original systemtest.

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

Fix for structure cleaning and value replacing for model mmq CR72.

System test: test_korzhnev_2005_all_data
revealed how this should be done properly.

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

Modifications for the Relax_disp.test_lm63_3site_synthetic system test.

The r2eff_values.bz2 saved state file has been updated, as it was too old to use in the test. The
test has also had a typo bug fixed and the data pipe name updated. The test now also checks all of
the optimised values.

Created an initial Relax_disp.test_lm63_3site_synthetic system test.

This should have been set up a long time ago. It uses the synthetic noise-free data in the
test_suite/shared_data/dispersion/lm63_3site directory which was created for a system test but never
converted into one. The test still needs modifications to allow it to pass.

Moved the cleaning of data points and replacing of values of out loop for model ns mmq 2site.

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

Fix for systemtest: test_korzhnev_2005_all_data

The masking for replacing values was wrong.

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

Speed up for the frame order analyses when only one domain is aligned.

When only one domain is aligned, the reverse Ln3+ to spin vectors for the PCS are no longer
calculated. For most analyses, this should significantly reduce the number of mathematical
operations required for the quasi-random Sobol' point numerical integration.

Changed the parameter values for the Frame_order.test_cam_pseudo_ellipse_torsionless* system tests.

The theta_x and theta_y angles are now swapped. The chi-squared values are now also lower in the
3 system tests as the data is now of much higher precision.

Large increase in precision for the CaM frame order torsionless pseudo-ellipse model test data set.

In addition, the theta_x and theta_y angles have also been swapped so that the new constraint of
0 <= theta_x <= theta_y <= pi built into the analysis is satisfied.

The higher precision is because the number structures in the distribution is now 20 million rather
than 1 million and the numpy.float128 data averaging has been used. The algorithm for finding
suitable random domain positions within the motional limits has been changed as well by extracting
the theta and phi tilt angles from the random rotation, dropping the torsion angle sigma, and
reconstructing the rotation from just the tilt angles. This increases the speed of the data
generation script by minimally 5 orders of magnitude.

Updated documentation on dimensionality of numpy array num_points.

They are in dimension [NE][NS][[NM][NO], where oi gives the number of
dispersion points at that offset.

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