Hi Petr, For the new bug report at https://gna.org/bugs/?24675, now looking at the results I can see that this is actually quite a deliberate feature. For reference, I will attach the plots for residues 133 and 134 for the CR2 model as a PDF file to that bug report (disp_CKIRD_133_N.pdf and disp_CKIRD_134_N.pdf). For residue 133, there the blue line can be seen to be the dispersion curve predicted for the missing 600 MHz data. For 134, the green line is the predicted dispersion curve for the 950 MHz data.
The R20 values come from the fitting of the single field strength data points, and this value is independent of field strength. So the predicted curves are perfectly correct - they are exactly where they are supposed to be. Assuming the model to be correct, the predicted curves are what the real data should look like. So the curves without measured data are actually quite powerful tools for investigating why the data is missing. They are also useful for investigating how well the model fits to single field strength data. It is also quite easy in Grace to double click on the curve and hide it, if desired. Therefore I think I'll leave the plotting code as it is. Cheers, Edward On 2 May 2016 at 17:37, Edward d'Auvergne <edw...@nmr-relax.com> wrote: > On 29 April 2016 at 11:58, Petr Padrta <pad...@ncbr.muni.cz> wrote: >> On Wed, Apr 27, 2016 at 11:27:09AM +0200, Edward d'Auvergne wrote: >>> On 22 April 2016 at 20:43, Petr Padrta <pad...@ncbr.muni.cz> wrote: >>> > Hi Edward, >>> > >>> > OK, I finally managed to create a bug report on gna with attached >>> > example. >>> >>> Hi Petr, >>> >>> Thank you for that. For reference, the report is at >>> https://gna.org/bugs/?24601 . I have taken your data and script and >>> created the following relax system test: >>> >>> $ relax -s Relax_disp.test_bug_24601_r2eff_missing_data >>> >>> I used this to catch the bug you saw and to fix all the issues. Note >>> that it took a bit longer than normal as the first error you saw was >>> only one of 3. I also had to update the Monte Carlo simulation error >>> analysis code, and the Grace plotting code. I have committed the >>> changes: >>> >>> http://article.gmane.org/gmane.science.nmr.relax.scm/25955 >>> >>> When using this, please carefully check that all is working as >>> expected. The system test now passes, however there might be other >>> strangeness (for example, check your Grace graphs for incorrect data >>> labels). For any other issues you see, if you could create a separate >>> bug report for each, that would be appreciated. As before, if you >>> could include truncated data and a script to replicate the issue, that >>> would be much appreciated as I could then create the system test to >>> help fix the problem. The more bugs reported - from critical to >>> superficial - the smoother we can make the analysis process! Even >>> confusing text messages by relax deserve a report. >>> >>> For obtaining the code, if you need this soon, I would suggest >>> directly obtaining it from the source code repository: >>> >>> http://www.nmr-relax.com/download.html#Source_code_repository >>> >>> The reason is because there are a few newly introduced bugs that I >>> would like solved before we release relax 4.0.2. So it might take a >>> few weeks before the new release is out. >>> >>> Regards, >>> >>> Edward >> >> Hi Edward, >> >> Thanks! I fetched last SVN version (r28204) and so far it seems that your new >> dispersion code works as expected. The (rhetorical) question is what to do >> with >> interpolated dispersion curves from missing B0 fields - they have the right >> shape but are shifted along R2eff-axis as their r20 is unknown. Hmm, I can >> always delete them from the grace plots. Or maybe I'll do another bug report >> after some more testing. > > Hi Petr, > > A new bug report for such things would be much appreciated. I can > then list the bugs one after the other and their details in the > release notes. It also makes it incredibly easy for a developer to > fix the bug if truncated, minimal data sets and a script and/or > instructions are attached to the bug report. That way a system test > can be quickly constructed to reproducibly capture the bug. In most > cases where a system test can be set up, the fix then only requires > 5-10 minutes to resolve. > > Cheers, > > Edward _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list relax-users@gna.org 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-users
