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[r25445] by bugman

The target_functions.relax_fit C module Python function jacobian_chi2() is now exposed.

This was previously not visible from within Python.

2014-08-29 15:36:01 Tree
[r25444] by bugman

Comparison of 10,000 Monte Carlo simulations to a different covariance matrix error estimate.

The covariance_matrix.py script has been duplicated and the chi2_jacobian argument of the
relax_disp.r2eff_err_estimate user function has been changed from True to False. As can be seen in
the 2D Grace plots, this error estimate is incredibly different.

The R2eff errors are overestimated by a factor of 1.9555, which indicates that the Jacobian or
covariance matrix formula are not yet correct.

2014-08-29 14:59:22 Tree
[r25443] by tlinnet

Modified systemtest test_bug_negative_intensities_cpmg, to prepare for testing number of R2eff points.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.

2014-08-29 14:39:24 Tree
[r25442] by tlinnet

Moved intensity negative value from reference to CPMG point.

2014-08-29 14:39:23 Tree
[r25441] by tlinnet

If math domain errors are found when calculating the the two point R2eff values, the point is being skipped.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.

2014-08-29 14:39:18 Tree
[r25440] by bugman

Epydoc docstring fixes for many methods in the relaxation dispersion auto-analysis module.

2014-08-29 14:28:57 Tree
[r25439] by bugman

Epydoc fixes for the pipe_control.mol_res_spin.format_info_full() function.

2014-08-29 14:25:27 Tree
[r25438] by bugman

Reintroduced the original target_functions.relax_fit.jacobian() function.

The new function for the Jacobian of the chi-squared function has been renamed to
target_functions.relax_fit.jacobian_chi2() so that both Python functions are accessible within the C
module.

2014-08-29 14:20:44 Tree
[r25437] by bugman

An attempt at documenting the Monte Carlo simulation verses covariance matrix error estimates.

This is for the R2eff and I0 parameters of the exponential curves. For the Monte Carlo errors,
10000 simulations were preformed. This means that these errors can perform as a gold standard by
which to judge the covariance matrix technique.

Currently it can be seen that the relax_disp.r2eff_err_estimate user function with the chi2_jacobian
flag set to True performs extremely poorly.

2014-08-29 14:07:40 Tree
[r25436] by tlinnet

Implemented systemtest: test_bug_negative_intensities_cpmg, to show lack of error message to user.

Maybe these spins should be de-selected, or at least show a better warning.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.

2014-08-29 14:02:33 Tree
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