relax SVN archive

Fix for dimension extractions, when estimating the parameter errors.

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

Added function to target function to chi2, to try to compute the derivative of the chi2 function.

The function is in a test state, with several tests and looping.

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

Modified systemtest, to minimise with BFGS, but it will fail.

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

Initial try to form the dfunc to be send to minfx.

There will be a problem with dimensionality.

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

Initial try to form the full chi-squared gradient for multiple numpy array axis.

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

Merged revisions 25535 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r25535 | bugman | 2014-09-02 11:24:36 +0200 (Tue, 02 Sep 2014) | 7 lines

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.
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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.
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