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[r24487] by bugman

Shifted the calculation of the theta_max cone opening for the pseudo-ellipse outside of all loops.

This is infrastructure change for potentially eliminating all of the looping for the PCS numeric
integration in the future. It however slightly speeds up the pseudo-ellipse frame order model.
Using 500 target function calls in the profiling_pseudo_ellipse.py script in
test_suite/shared_data/frame_order/timings/, the time spent in the pcs_pivot_motion_full_qrint()
function decreases from 20.849 to 20.719 seconds.

2014-07-09 09:39:08 Tree
[r24486] by bugman

Added a timeit script and log file showing how numpy.cos() is 10 times slower than math.cos().

This is for single floats.

2014-07-09 08:59:03 Tree
[r24485] by bugman

Added a script for profiling the target function calls of the pseudo-ellipse frame order model.

2014-07-09 08:40:09 Tree
[r24484] by bugman

Added the full optimisation results for the double rotor test data.

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

2014-07-09 08:05:34 Tree
[r24483] by bugman

Created the new specific_analyses.frame_order.variables module.

This currently contains variables for all of the frame order model names, as well as various lists
of these models. The rest of the frame order specific analysis code as well as the frame order user
functions have been converted to use these model variables exclusively rather than having the
model name strings hardcoded throughout the codebase.

2014-07-09 08:03:17 Tree
[r24482] by bugman

Numpy <= 1.6 fixes for the frame order PCS code.

The numpy.linalg.norm function does not have an axis argument in numpy 1.6, therefore the
lib.compat.norm() function is now used instead. This function was created exactly for this axis
argument problem.

2014-07-08 15:07:24 Tree
[r24481] by bugman

Added the full optimisation results for the rigid frame order model.

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

2014-07-08 13:57:43 Tree
[r24480] by bugman

Speed up of the PCS component of the rigid frame order model.

The lanthanide to atom vectors are now being calculated outside of the alignment tensor and spin
loops, as well as the inverse vector lengths to the 5th power. This increases the speed by a factor
of 1.216 (from 38.133 to 31.368 seconds for 23329 calls of the func_rigid() target function).

2014-07-08 12:21:23 Tree
[r24479] by bugman

Changed the grid search pivot displacement frame order parameter.

Instead of searching from 0 to 50 Angstroms, the search is now from 10 to 50. This is to avoid the
edge case of pivot_disp = 0.0 from which the optimisation cannot escape.

2014-07-08 10:17:48 Tree
[r24478] by bugman

Added model support for the rotor geometric object.

This is the structural object used in the frame order analysis to create PDB representations of
rotor motions. The number of atoms created for the rotor is now constant, allowing for models
whereby the atom number and connectivity must be preserved between all models.

2014-07-08 10:08:28 Tree
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