Author: bugman Date: Fri Aug 29 10:14:16 2014 New Revision: 25417 URL: http://svn.gna.org/viewcvs/relax?rev=25417&view=rev Log: Merged revisions 25403-25415 via svnmerge from svn+ssh://[email protected]/svn/relax/trunk
........ r25403 | tlinnet | 2014-08-28 19:58:06 +0200 (Thu, 28 Aug 2014) | 3 lines Started making functions in R2eff estimate module, independent on the informations stored in the Class. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25404 | tlinnet | 2014-08-28 19:58:11 +0200 (Thu, 28 Aug 2014) | 5 lines Cleaned up code in R2eff estimate module, by making each function independent of class. This is to give a better overview, how the different functions connect together. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25405 | tlinnet | 2014-08-28 19:58:13 +0200 (Thu, 28 Aug 2014) | 3 lines Made the user function, which estimates the R2eff errors, use the Jacobian derived from chi2 function. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25406 | tlinnet | 2014-08-28 19:58:16 +0200 (Thu, 28 Aug 2014) | 5 lines Modified systemtest verify_estimate_r2eff_err_compare_mc() to first use the direct function Jacobian, and then the chi2 derived Jacobian. This shows the result better. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25407 | tlinnet | 2014-08-28 20:53:56 +0200 (Thu, 28 Aug 2014) | 3 lines Added digit to print out in R2eff estimate module. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25408 | tlinnet | 2014-08-28 20:56:47 +0200 (Thu, 28 Aug 2014) | 3 lines Locked values for systemtest test_estimate_r2eff_err, to estimate how the R2eff error estimation reflects on fitted parameters. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25409 | tlinnet | 2014-08-28 21:06:20 +0200 (Thu, 28 Aug 2014) | 3 lines More locking off values, when trying to use different methods for estimating R2eff err values. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25410 | tlinnet | 2014-08-28 21:36:23 +0200 (Thu, 28 Aug 2014) | 6 lines More locking of values. This actually shows, that errors should be estimated from the Direct Jacobian. Not, the chi2 Jacobian. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25411 | tlinnet | 2014-08-28 21:43:13 +0200 (Thu, 28 Aug 2014) | 8 lines Reverted the logic, that the chi2 Jacobian should be used. Instead, the direct Jacobian exponential is used instead. When fitting with the estimated errors from the Direct Jacobian, the results are MUCH better, and comparable to 2000 Monte-Carlo simulations. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25412 | tlinnet | 2014-08-28 21:58:38 +0200 (Thu, 28 Aug 2014) | 5 lines Various precision fixes for different machine precision. This is in: verify_r1rho_kjaergaard_missing_r1 task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. ........ r25413 | bugman | 2014-08-29 09:06:01 +0200 (Fri, 29 Aug 2014) | 8 lines First attempt at properly implementing the target_functions.relax_fit.jacobian() function. This is now the Jacobian of the chi-squared function. A new jacobian_matrix data structure has been created for holding the matrix data prior to converting it into a Python list of lists. The equation used was simply the chi-squared gradient whereby the sum over i has been dropped and the i elements are stored in the second dimension of matrix. ........ r25414 | bugman | 2014-08-29 09:16:51 +0200 (Fri, 29 Aug 2014) | 8 lines Speed up of the target_functions.relax_fit C module. The variances are now precalculated in the setup() function from the errors, so that the use of the square() function is minimised. The chi-squared equation, gradient, and Hessian functions now accept the variance rather than standard deviation argument and hence the squaring of errors has been removed. This avoids a lot of duplicated maths operations. ........ r25415 | bugman | 2014-08-29 09:18:29 +0200 (Fri, 29 Aug 2014) | 3 lines Alphabetical ordering of global variable declarations in the target_functions.relax_fit header file. ........ Modified: branches/frame_order_cleanup/ (props changed) branches/frame_order_cleanup/specific_analyses/relax_disp/estimate_r2eff.py branches/frame_order_cleanup/target_functions/c_chi2.c branches/frame_order_cleanup/target_functions/c_chi2.h branches/frame_order_cleanup/target_functions/relax_fit.c branches/frame_order_cleanup/target_functions/relax_fit.h branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py [This mail would be too long, it was shortened to contain the URLs only.] 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=25417&r1=25416&r2=25417&view=diff Modified: branches/frame_order_cleanup/target_functions/c_chi2.c URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/c_chi2.c?rev=25417&r1=25416&r2=25417&view=diff Modified: branches/frame_order_cleanup/target_functions/c_chi2.h URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/c_chi2.h?rev=25417&r1=25416&r2=25417&view=diff Modified: branches/frame_order_cleanup/target_functions/relax_fit.c URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/relax_fit.c?rev=25417&r1=25416&r2=25417&view=diff Modified: branches/frame_order_cleanup/target_functions/relax_fit.h URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/relax_fit.h?rev=25417&r1=25416&r2=25417&view=diff Modified: branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py?rev=25417&r1=25416&r2=25417&view=diff _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits
