Ok. I thought you were up for changing something.
There is though one thing there still is a little tricky. I can't test X, Y values for graphs which are interpolated. This could for example be for the model DPL94. They will change "alot". This is because, that the fitted parameters to the model will change, for each run. This is again related to the exponential curves, as then the R2eff errors are determined by Monte Carlo simulations which are random. When there is random errors, the chi-square values will also be subject to random values, and hence the minimisation will give rise to random results of the fitted parameters of the model. R1rho', phi_ex, kex. This could be quite confusing for the user. For every analysis, he/she will get random values and graphs. Is this a design by purpose? Methods to solve this, could be: - Large number of monte carlo simulations, to minimise the difference in the error between analysis. - Make it possible to pass a number to the random generator, thereby being able to "fix" the randomness. Best Troels 2014-07-31 9:36 GMT+02:00 Edward d'Auvergne <[email protected]>: > Hi Troels, > > Why am I assigned to this bug report? And why is it open? If you are > checking the error values in the text of the Grace file, these will > always change. I've run the > Relax_disp.test_r1rho_kjaergaard_auto_check_graphs system test in your > r1rho_plotting branch but the test always passes. The change at > r24864 (http://article.gmane.org/gmane.science.nmr.relax.scm/22614) is > perfect for solving this problem and is exactly the solution I would > have come up with - check that all header lines are identical and, > then for the data lines, check that the X and Y values are identical > and skip the Y_err values. The test is perfect. Therefore I think > this bug can be closed. > > Regards, > > Edward > > > > On 30 July 2014 23:21, Troels E. Linnet > <[email protected]> wrote: >> URL: >> <http://gna.org/bugs/?22409> >> >> Summary: Minimisation of R1rho model give random results >> Project: relax >> Submitted by: tlinnet >> Submitted on: Wed 30 Jul 2014 09:21:29 PM UTC >> Category: relax's source code >> Specific analysis category: Relaxation dispersion >> Priority: 5 - Normal >> Severity: 4 - Important >> Status: None >> Assigned to: bugman >> Originator Name: >> Originator Email: >> Open/Closed: Open >> Release: Repository: trunk >> Discussion Lock: Any >> Operating System: All systems >> >> _______________________________________________________ >> >> Details: >> >> This was discussed in: >> http://thread.gmane.org/gmane.science.nmr.relax.devel/6538 >> >> >> Systemtest Relax_disp.test_r1rho_kjaergaard_auto_check_graphs >> shows that the error value constantly are changing between each >> run of analysis. >> >> This is properly because the number of Monte-Carlo simulation is only set to >> 3. >> >> This can sometimes happens if the base data are exponential curves, as then >> the R2eff errors are determined by Monte Carlo simulations which are random. >> >> >> And because it is a test the number of simulations are low so the randomness >> is quite large. >> >> This randomness will then be propagated into the higher models. >> >> Apart from the unique case of Monte Carlo simulations (or the unit tests for >> a >> few other functions which use the 'random' Python module), a test >> should return the same result to machine precision every single time. >> It must be identical. >> >> >> >> >> _______________________________________________________ >> >> Reply to this item at: >> >> <http://gna.org/bugs/?22409> >> >> _______________________________________________ >> Message sent via/by Gna! >> http://gna.org/ >> _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel 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-devel
