relax SVN archive

Change to the parameter nesting in the frame order auto-analysis.

The pivot is now taken from the rotor model for all other models. Taking the pivot point from the
isotropic cone model is not a good idea as there are situations where the pivot point optimisation
catastrophically fails, sending the point many tens or hundreds of Angstrom away from the molecule.

The frame order auto-analysis results printout has been extended to include the pivot point.

Fixes for the Relax_disp.test_estimate_r2eff_err system test.

The kex parameter value checks have all been scaled by 1e-5 to allow for a meaningful floating point
number comparison. The number of significant figures have also been scaled. This allows the test
to now pass on one 64-bit GNU/Linux system.

Merged revisions 25508,25528 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r25508 | bugman | 2014-09-01 17:38:49 +0200 (Mon, 01 Sep 2014) | 6 lines

Updated the minfx version numbers in the release checklist document.

The version is now 1.0.10, which has not been released yet but will contain the implementation of
the log-barrier constraint algorithm gradient and Hessian.
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r25528 | bugman | 2014-09-02 09:34:16 +0200 (Tue, 02 Sep 2014) | 5 lines

Fix for the minfx version checking logic in the dep_check module.

Now newer versions of minfx will be handled.
........

Got the boot-strapping method to work in test_task_model_par_est_tsmfk01.

The problem was, that simulated values, was extracted from the initial data structure.
Thereby creating an array with similiar values, and a std of 0.0.

The result for 50 boot strap.

param: r2a_err, with err: 0.48131663, compared to MC: 0.49354342, with 50 boot 0.48171919
param: dw_err, with err: 0.30874093, compared to MC: 0.32813703, with 50 boot 0.37605409
param: k_AB_err, with err: 0.64606994, compared to MC: 0.65384783, with 50 boot 0.63808023

task #7824(https://gna.org/task/index.php?7824): Model parameter ERROR estimation from Jacobian and Co-variance matrix of dispersion models.

Modified module which estimate model parameter errors, to scale to units in relax.

The R2eff errors come in rad/s. The Jacobian come in rad/s.
The co-variance matrix come in (rad/s)^2. The standard deviation of the parameters the comes in rad/s.

But dw is stored as ppm, therefore a scaling is necessary, and is performed with the scaling matrix from the target function.

Now there is excellent agreement.

Systemtest:
relax -s Relax_disp.test_task_model_par_est_tsmfk01 -d

param: r2a_err, with err: 0.48131663, compared to MC: 0.49354342, with 2 boot 0.00000000
param: dw_err, with err: 0.30874093, compared to MC: 0.32813703, with 2 boot 0.00000000
param: k_AB_err, with err: 0.64606994, compared to MC: 0.65384783, with 2 boot 0.00000000

Juhuuu!

task #7824(https://gna.org/task/index.php?7824): Model parameter ERROR estimation from Jacobian and Co-variance matrix of dispersion models.

To target function, added function which will calculate the Jacobian and its corresponding unit conversion matrix and return them.

task #7824(https://gna.org/task/index.php?7824): Model parameter ERROR estimation from Jacobian and Co-variance matrix of dispersion models.

Added comments to co-variance module, for explanation of data dimensionality.

task #7824(https://gna.org/task/index.php?7824): Model parameter ERROR estimation from Jacobian and Co-variance matrix of dispersion models.

In the lib function of TSMFK01, returned the Jacobian as list of derivatives. This is for easier manipulation in target function.

task #7824(https://gna.org/task/index.php?7824): Model parameter ERROR estimation from Jacobian and Co-variance matrix of dispersion models.

Fix for the minfx version checking logic in the dep_check module.

Now newer versions of minfx will be handled.