relax SVN archive

Added systemtest to black-list, if they depend on C-code module.

Improvements for the spectrum.error_analysis button in the spectrum list GUI element.

The user function is now launched as being modal so that the rest of the GUI freezes, and after the
user function is executed the relax controller window is show and scrolled to the bottom.

Modified the behaviour of the spectrum.error_analysis button in the spectrum list GUI element.

Now the subset argument of this user function will be pre-set to any spectra selected in the list.

Added path to other dataset with BFGS.

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

Added dataset which was produced with BFGS.

This shows, that gradient calculation is either wrong in relax, or in minfx.
This is only for minimisation.

It is also easily to see on the graphs.

param: r2a_err, with err: 0.70912495, compared to MC: 0.10395753, with 500 boot 0.66165472
param: dw_err, with err: 0.56449802, compared to MC: 0.03708529, with 500 boot 0.00703459
param: k_AB_err, with err: 0.77161279, compared to MC: 0.29434628, with 500 boot 0.79263287

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

Opened for the possibility to BFGS as minimisation methods.

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

Fix for scaling of parameters in bootstrap.

I cannot find the error, so a relax setup with BFGS will be setup.

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

Added a button for the spectrum.error_analysis user function to the spectra list GUI element.

This is placed after the 'Add' and 'Delete' buttons. The functionality could be improved by
presetting the spectrum ID argument to anything the user has selected in the spectrum list.

Merged revisions 25545 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r25545 | bugman | 2014-09-02 14:17:50 +0200 (Tue, 02 Sep 2014) | 8 lines

Another fix for the minfx version checking in the dep_check module.

The version_comparison() function has been created to perform a proper version number comparison by
stripping trailing zeros, converting the two version numbers to lists of int and comparing the lists
using the Python cmp() function. This will return -1 when the version number is too low, 0 when the
versions are equal, and 1 when the version is higher than the minimum.
........

Added scaling to the Jacobian matrix.

But something is very weird with the function values.

Without constraints:
Quasi-Newton BFGS minimisation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.

k: 0 xk: [ 11.8464633, 5.383340723, 10.37739135] fk: 22.1840340996

Parameter values: [11.744468102051812, 5.3843668638102162, 9.8277882468793187]
Function value: 19.089946986005284
Iterations: 8
Function calls: 57
Gradient calls: 9
Hessian calls: 0
Warning: None

With constraints:
Logarithmic barrier function
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: [ 11.8464633, 5.383340723, 10.37739135] fk: 73094199769.8
Entering sub-algorithm.

Quasi-Newton BFGS minimisation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.

k: 0 xk: [ 11.8464633, 5.383340723, 10.37739135] fk: 73094199769.8

Parameter values: [11.846463301422499, 5.3833407234324602, 10.377391345839921]
Function value: 73094199769.763443
Iterations: 1
Function calls: 91
Gradient calls: 2
Hessian calls: 0
Warning: None

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