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Commit Date  
[r15106] by bugman

A few small bug fixes for the old quadratic integration target functions.

2011-12-19 18:12:20 Tree
[r15105] by bugman

Target and auxiliary functions are now available for both quadratic and Monte Carlo integration.

This can be set via the mcint flag to the maths_fns.frame_order initialisation code. In some cases
quadratic integration is faster or better, whereas in others the rough Monte Carlo technique is
better.

2011-12-19 17:58:04 Tree
[r15104] by bugman

Redesign of the numerical integration method for an ~40 times speed up.

This is currently only for the isotropic cone model. A basic and rough Monte Carlo integration
method has been hand coded to replace the advanced scipy.integrate.tplquad() quadratic integration
function. Not only are the number of integration steps massively decreased, but all PCS values can
be integrated simultaneously. I.e. there is one iteration of the integration algorithm for all PCS
values of all atoms and alignments, rather than one iteration per PCS.

2011-12-19 14:29:54 Tree
[r15103] by bugman

Added the cProfile dependency check.

2011-12-19 14:18:07 Tree
[r15102] by bugman

Enabled the cProfile module when available to massively speed up the profiling.

2011-12-16 14:32:33 Tree
[r15101] by bugman

Updates to the isotropic cone frame order test model data.

2011-12-15 17:18:48 Tree
[r15100] by bugman

Fix for the calculation of the PCS value via numerical integration for cone frame order models.

The surface normalisation factor sin(theta) was missing!

2011-12-15 12:27:51 Tree
[r15099] by bugman

Fixes for the creation of the isotropic cone frame order model PDB representation.

2011-12-15 12:25:45 Tree
[r15098] by bugman

Eliminated the full motional eigenframe of the isotropic cone frame order model.

To define the frame of this motional model, only the central cone axis is required. Therefore the
three Euler angles have been eliminated and replaced by two spherical coordinates of the cone axis.

2011-12-15 10:16:34 Tree
[r15097] by bugman

Fixed an import.

2011-12-15 09:53:06 Tree
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