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[r25898] by bugman

Imported the Numdifftools 0.6.0 package into the relax source tree.

This package is extremely useful for testing the implementation of gradients, Hessians, and
Jacobians for all relax target functions. The numerical values from numdifftools can be compared to
the directly calculated values. And for analysis types where the partial derivatives with respect
to each model parameter are too complicated to calculated, or the derivatives are very complicated
and hence slow, numdifftools can be used to provide a numerical estimate for direct use in the
optimisation.

The Numdifftools package is from https://pypi.python.org/pypi/Numdifftools and
https://code.google.com/p/numdifftools/. The current version 0.6.0 has been placed into
extern/numdifftools. This is only the numdifftools package within the official distribution files
and the Python package setup.py file and associated files and directories have not been included.
The package uses the New BSD licence (the revised licence with no advertising clause) which is
compatible with the GPL v3 licence.

2014-09-18 09:47:22 Tree
[r25897] by tlinnet

Small fix for correct check of missing of data.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.

2014-09-18 09:13:40 Tree
[r25896] by bugman

Editing of the docstring of the frame_order.sobol_setup user function.

2014-09-17 15:55:01 Tree
[r25895] by bugman

Removed the axis system printout from the frame_order.pdb_model user function.

This is for the geometric representation of the frame order dynamics. The axis system is printed
out as the rotation matrix used for the lib.structure.geometric.generate_vector_residues() function
later on anyway. The change is to simplify the printouts.

2014-09-17 15:35:58 Tree
[r25894] by bugman

Introduced the verbosity argument to the count_sobol_points() frame order function.

This is used to turn the printouts on or off. The optimisation code now calls this function with
the verbosity argument sent into the minimise.grid_search and minimise.execute user functions.
Hence the printouts are suppressed for Monte Carlo simulations.

2014-09-17 15:31:01 Tree
[r25893] by bugman

Turned down the verbosity of the update_model() frame order function.

The verbosity flag is now accepted and set to zero by the get_param_names() API method and
specific_analyses.frame_order.parameters.param_num() function. This removes a lot of useless
printouts from many different user functions.

2014-09-17 15:24:15 Tree
[r25892] by bugman

Another update for the chi2 check in the Frame_order.test_rigid_data_to_free_rotor_model system test.

The previous commit used an incorrect value for the chi2. This new value is now much closer to the
original.

2014-09-17 15:12:06 Tree
[r25891] by bugman

Updates for all of the Frame_order.test_cam_* system tests.

The NUM_INT_PTS variable in the system tests scripts is now passed into the frame_order.sobol_setup
user function as the max_num argument. This number has also been changed so that the tests take a
reasonable amount of time. All chi2 value checks were updated. These were validated by increasing
the number of integration points and watching the chi2 value of the Frame_order.test_cam_*_pcs
version of the system tests head to zero.

2014-09-17 15:12:05 Tree
[r25890] by bugman

Fixes for all of the lib.frame_order.*.pcs_numeric_int_*_qrint() functions.

The loop over the Sobol' points was broken. As numpy.swapaxes() has been applied to the points
argument already, the loop needs to be over the second dimension of the points data structure.

2014-09-17 15:12:02 Tree
[r25889] by bugman

Updated the chi2 check in the Frame_order.test_rigid_data_to_free_rotor_model system test.

This value has changed due to the first 1000 points of the Sobol' sequence being skipped.

2014-09-17 15:12:00 Tree
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