relax SVN archive

Molecular dynamics by NMR data analysis

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Commit [r25551] Maximize Restore History

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.

Authored by: tlinnet 2014-09-02

Browse code at this revision

Parent: [r25550]

Child: [r25552]

added	/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS
added	/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS/CPMG_599.9_1_N.txt
added	/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS/cpmg_synthetic.py
added	/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS/disp_1_N.agr
added	/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS/final_results.bz2
added	/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS/final_results_mc_strip.cp
added	/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS/final_state_mc_strip_data.py
added	/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS/grace2images.py

/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS

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/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS/cpmg_synthetic.py Diff Switch to side-by-side view

/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS/disp_1_N.agr Diff Switch to side-by-side view

/branches/est_par_error/test_suite/shared_data/dispersion/estimate_par_err/tsmfk01/BFGS/final_results.bz2

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