relax SVN archive

More fixes for the double rotor frame order system tests for the CaM synthetic data.

The eigensystem was inverted.

Fixes for the double rotor frame order system tests for the CaM synthetic data.

The torsion angles needed to be swapped and the pivot point changed from the C terminal domain CoM
to the N domain CoM.

Updated the frame order system test chi-squared values for the fix of r24461.

Converted all frame order target function data structures to float64.

This affects the vector data structures used for the PCS numeric integration. The float32
structures added for speed do not actually increase the speed. For the double rotor model, 10
target function calls took the pcs_pivot_motion_double_rotor() function 44.936 seconds using float32
and 44.105 seconds using all float64. The cumulative time is also longer. This must be because
other parts are float64, and therefore type conversions are happening during target function calls.

Reverted r24332 as this was incorrect - the data input was wrong, not the frame order matrix.

The command used was:
svn merge -r24332:r24331 .

.....
r24332 | bugman | 2014-06-26 16:29:46 +0200 (Thu, 26 Jun 2014) | 6 lines
Changed paths:
M /branches/frame_order_cleanup/lib/frame_order/double_rotor.py

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.
.....

Bug fix for the y-axis rotation matrix for the double rotor Sobol' integration points.

The matrix was inverted.

Merged revisions 24454 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r24454 | bugman | 2014-07-04 11:31:00 +0200 (Fri, 04 Jul 2014) | 6 lines

Fix for the internal structural object MolContainer.last_residue() method.

This can now operate when no structural information is present, returning 0 instead of resulting in
an IndeError.
........

Redesign of the geometric representation of the cone structural objects to allow for models.

The old representation was not compatible with the PDB model concept whereby each model must have
the same number of atoms. To handle this situation, the cone objects have been simplified.
Specifically the cone cap.

The old behaviour was to remove all points outside of the cone when creating the cone cap, and then
to stitch the cap to the cone edge in a subsequent step. Now the behaviour is that all points
outside of the distribution are shifted to the cone edge. This avoids the need to stitch the cap to
the edge. This behaviour means that all cones with the same inc value will have the same number of
atoms.

The cones for the pseudo-ellipses are not as nice as the latitudinal lines are not strait at the
cone edge, but at least creating multiple models with different cone sizes is now possible.

Added the geometric module to the specific_analyses.frame_order package __all__ list.

Fixes for the titles in the frame order geometric representation from frame_order.pdb_model.

There were a few bugs for a number of the frame order models preventing this code from working.