Author: bugman Date: Wed Aug 27 10:54:27 2014 New Revision: 25328 URL: http://svn.gna.org/viewcvs/relax?rev=25328&view=rev Log: Merged revisions 25317-25319,25321-25327 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ........ r25317 | bugman | 2014-08-26 19:38:01 +0200 (Tue, 26 Aug 2014) | 8 lines Added a script and log file for calculating the numerical gradient for an exponential curve. This uses the data at http://thread.gmane.org/gmane.science.nmr.relax.devel/6807/focus=6840 and calculates the Hessian using the numdifftools.Hessian object construct and obtain the matrix, both at the minimum and at a point away from the minimum. The values will be used to construct a unit test to check the C module implementation. ........ r25318 | bugman | 2014-08-26 19:49:36 +0200 (Tue, 26 Aug 2014) | 3 lines Fixes for the Hessian.py script for numerical integrating the Hessian for an exponential curve. ........ r25319 | bugman | 2014-08-26 19:51:12 +0200 (Tue, 26 Aug 2014) | 7 lines Implemented two unit tests to check the Hessian of the target_functions.relax_fit.d2func() function. This compares the calculated Hessian to the numerically integrated values from the test_suite/shared_data/curve_fitting/numeric_gradient/Hessian.py script, showing that the d2func() function is implemented correctly. ........ r25321 | tlinnet | 2014-08-27 08:50:56 +0200 (Wed, 27 Aug 2014) | 3 lines Modified profiling script, but it seems that the dfunc from target_functions.relax_fit does not work. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25322 | tlinnet | 2014-08-27 09:19:45 +0200 (Wed, 27 Aug 2014) | 4 lines Modified estimate R2eff module, to use C-code. But systemtest Relax_disp.test_estimate_r2eff_error shows that the Jacobian is not correctly implemented to be called in minfx. ........ r25323 | bugman | 2014-08-27 09:47:13 +0200 (Wed, 27 Aug 2014) | 7 lines Created an initial test suite data directory for a mixed R1rho + CPMG dispersion analysis. The generate.py script will be extended in the future to generate both synthetic R1rho and CPMG data for a common exchange process. Such a data combination should show some minor flaws in the current design of the dispersion analysis and will help to solve these. ........ r25324 | bugman | 2014-08-27 10:01:54 +0200 (Wed, 27 Aug 2014) | 7 lines Improvements to the pipe_control.minimise.reset_min_stats() function. The minimise statistics resetting is now more elegantly implemented. And the sim_index keyword argument is accepted by the function and individual Monte Carlo simulation elements can now be reset. ........ r25325 | tlinnet | 2014-08-27 10:05:03 +0200 (Wed, 27 Aug 2014) | 3 lines Modified wrapper function for curve_fit, to only change to list type, if the type is a ndarray. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25326 | bugman | 2014-08-27 10:10:57 +0200 (Wed, 27 Aug 2014) | 6 lines The model-free reset_min_stats() function has been replaced with the pipe_control.minimise version. The specific_analyses.model_free.optimisation.reset_min_stats() function has been deleted and instead the pipe_control.minimise version is being used. ........ r25327 | bugman | 2014-08-27 10:45:28 +0200 (Wed, 27 Aug 2014) | 11 lines The minimisation statistics are now being reset for all analysis types. The minimise.calcululate, minimise.grid_search, and minimise.execute user functions now all reset the minimisation statistics for either the model or the Monte Carlo simulations prior to performing any optimisation. This is required for both parallelised grid searches and repetitive optimisation schemes to allow the result to overwrite an old result in all situations, as sometimes the original chi-squared value is lower and the new result hence is rejected. The equivalent functionality from the model-free minimise() API method has been removed. ........ Added: branches/frame_order_cleanup/test_suite/shared_data/curve_fitting/numeric_gradient/Hessian.log - copied unchanged from r25327, trunk/test_suite/shared_data/curve_fitting/numeric_gradient/Hessian.log branches/frame_order_cleanup/test_suite/shared_data/curve_fitting/numeric_gradient/Hessian.py - copied unchanged from r25327, trunk/test_suite/shared_data/curve_fitting/numeric_gradient/Hessian.py branches/frame_order_cleanup/test_suite/shared_data/dispersion/mixed_data/ - copied from r25327, trunk/test_suite/shared_data/dispersion/mixed_data/ Modified: branches/frame_order_cleanup/ (props changed) branches/frame_order_cleanup/pipe_control/minimise.py branches/frame_order_cleanup/specific_analyses/model_free/api.py branches/frame_order_cleanup/specific_analyses/model_free/optimisation.py branches/frame_order_cleanup/specific_analyses/relax_disp/estimate_r2eff.py branches/frame_order_cleanup/specific_analyses/relax_fit/optimisation.py branches/frame_order_cleanup/test_suite/shared_data/curve_fitting/profiling/profiling_relax_fit.py branches/frame_order_cleanup/test_suite/unit_tests/_target_functions/test_relax_fit.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/frame_order_cleanup/pipe_control/minimise.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/pipe_control/minimise.py?rev=25328&r1=25327&r2=25328&view=diff Modified: branches/frame_order_cleanup/specific_analyses/model_free/api.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/model_free/api.py?rev=25328&r1=25327&r2=25328&view=diff Modified: branches/frame_order_cleanup/specific_analyses/model_free/optimisation.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/model_free/optimisation.py?rev=25328&r1=25327&r2=25328&view=diff Modified: branches/frame_order_cleanup/specific_analyses/relax_disp/estimate_r2eff.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/relax_disp/estimate_r2eff.py?rev=25328&r1=25327&r2=25328&view=diff Modified: branches/frame_order_cleanup/specific_analyses/relax_fit/optimisation.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/relax_fit/optimisation.py?rev=25328&r1=25327&r2=25328&view=diff Modified: branches/frame_order_cleanup/test_suite/shared_data/curve_fitting/profiling/profiling_relax_fit.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/curve_fitting/profiling/profiling_relax_fit.py?rev=25328&r1=25327&r2=25328&view=diff Modified: branches/frame_order_cleanup/test_suite/unit_tests/_target_functions/test_relax_fit.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/unit_tests/_target_functions/test_relax_fit.py?rev=25328&r1=25327&r2=25328&view=diff