Re: [bug #23244] Missing one fitting parameter in relaxation curve fitting report.
Hi, The problem is that in the relax application, you can't just replace the file. If you use the relax sources, the problem will be fixed. Otherwise you could wait until I release a new version of relax, which might happen soon. Regards, Edward On 4 February 2015 at 18:11, Xiangyan Shi xyshi1...@gmail.com wrote: Hi Edward, I saw you posted the revised relax_fit.py. However, after replacing the anto_analysis/relax_fit.py with this revised one, I still get same output files, which miss the reports (txt file or graph) on I(inf). I’m using relax-GUI. Is it just a problem with relax-GUI? Thank you. Xiangyan On Feb 4, 2015, at 9:36 AM, Edward d'Auvergne edw...@nmr-relax.com wrote: Hi Xiangyan, I'll look at creating a system test with your data now, and seeing how this can be fixed. For your suggestion of another graph, could you create a different report for this? That would rather be a support request (https://gna.org/support/?group=relax). It might be useful if you created a graph with a minimal data set and attach a PNG image of the graph to the report as well. That way it will be very clear what you would like to do. Cheers, Edward On 4 February 2015 at 16:30, xiangyan shi no-reply.invalid-addr...@gna.org wrote: Follow-up Comment #2, bug #23244 (project relax): I have a test file attached including the peak list, all the output results from relax, and a copy-paste message of the log from the controller window. In addition of this missing report on I(inf) and associate error, another improvement can be made is providing a xmgrace plot of experimental data point versus final fitting curve. This kind of plots is common for publication. Right now, without this feature, I have to use other program (matlab) to do this plot, which takes quite amount of time if one have hundreds of peaks to fit. Thank you! (file #23716) ___ Additional Item Attachment: File name: test.zip Size:155 KB ___ Reply to this item at: http://gna.org/bugs/?23244 ___ Message sent via/by Gna! http://gna.org/ ___ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@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-devel
[bug #23244] Missing one fitting parameter in relaxation curve fitting report.
Update of bug #23244 (project relax): Status: Confirmed = Fixed Assigned to:None = bugman Open/Closed:Open = Closed ___ Follow-up Comment #5: This has now been fixed: http://article.gmane.org/gmane.science.nmr.relax.scm/25270 ___ Reply to this item at: http://gna.org/bugs/?23244 ___ Message sent via/by Gna! http://gna.org/ ___ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@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-devel
Re: [bug #23244] Missing one fitting parameter in relaxation curve fitting report.
Hi Edward, I saw you posted the revised relax_fit.py. However, after replacing the anto_analysis/relax_fit.py with this revised one, I still get same output files, which miss the reports (txt file or graph) on I(inf). I’m using relax-GUI. Is it just a problem with relax-GUI? Thank you. Xiangyan On Feb 4, 2015, at 9:36 AM, Edward d'Auvergne edw...@nmr-relax.com wrote: Hi Xiangyan, I'll look at creating a system test with your data now, and seeing how this can be fixed. For your suggestion of another graph, could you create a different report for this? That would rather be a support request (https://gna.org/support/?group=relax). It might be useful if you created a graph with a minimal data set and attach a PNG image of the graph to the report as well. That way it will be very clear what you would like to do. Cheers, Edward On 4 February 2015 at 16:30, xiangyan shi no-reply.invalid-addr...@gna.org wrote: Follow-up Comment #2, bug #23244 (project relax): I have a test file attached including the peak list, all the output results from relax, and a copy-paste message of the log from the controller window. In addition of this missing report on I(inf) and associate error, another improvement can be made is providing a xmgrace plot of experimental data point versus final fitting curve. This kind of plots is common for publication. Right now, without this feature, I have to use other program (matlab) to do this plot, which takes quite amount of time if one have hundreds of peaks to fit. Thank you! (file #23716) ___ Additional Item Attachment: File name: test.zip Size:155 KB ___ Reply to this item at: http://gna.org/bugs/?23244 ___ Message sent via/by Gna! http://gna.org/ ___ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@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-devel
[bug #23244] Missing one fitting parameter in relaxation curve fitting report.
Follow-up Comment #2, bug #23244 (project relax): I have a test file attached including the peak list, all the output results from relax, and a copy-paste message of the log from the controller window. In addition of this missing report on I(inf) and associate error, another improvement can be made is providing a xmgrace plot of experimental data point versus final fitting curve. This kind of plots is common for publication. Right now, without this feature, I have to use other program (matlab) to do this plot, which takes quite amount of time if one have hundreds of peaks to fit. Thank you! (file #23716) ___ Additional Item Attachment: File name: test.zip Size:155 KB ___ Reply to this item at: http://gna.org/bugs/?23244 ___ Message sent via/by Gna! http://gna.org/ ___ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@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-devel
[bug #23244] Missing one fitting parameter in relaxation curve fitting report.
Update of bug #23244 (project relax): Status: Need Info = Confirmed ___ Reply to this item at: http://gna.org/bugs/?23244 ___ Message sent via/by Gna! http://gna.org/ ___ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@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-devel
[bug #23244] Missing one fitting parameter in relaxation curve fitting report.
Update of bug #23244 (project relax): Specific analysis category:None = Relaxation curve-fitting Status:None = Need Info Operating System:None = All systems Summary: missing one fitting parameter in relaxation curve fitting report = Missing one fitting parameter in relaxation curve fitting report. ___ Follow-up Comment #1: Would it be possible for you to attach a set of test peak lists to the bug report (http://gna.org/bugs/?23244)? The best would be to delete almost all data so that only a single peak is in the files. You could randomise the peak heights slightly and change the assignment if you wish to keep the data confidential. In addition, a log file of the output of running a quick analysis on the truncated data set (either running relax with the --log or --tee options, or copying and pasting the contents of the relax controller window) would be very useful for me to reproduce the problem. I could then take the peak lists and the relax user functions from the log file and create what is know as a system test. If I can create a system test that reproduces the issue, then it normally takes 5-10 minutes to fix. Cheers! ___ Reply to this item at: http://gna.org/bugs/?23244 ___ Message sent via/by Gna! http://gna.org/ ___ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@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-devel
[bug #23244] missing one fitting parameter in relaxation curve fitting report
URL: http://gna.org/bugs/?23244 Summary: missing one fitting parameter in relaxation curve fitting report Project: relax Submitted by: xyshi Submitted on: Tue 03 Feb 2015 11:42:56 PM UTC Category: GUI Specific analysis category: None Priority: 5 - Normal Severity: 3 - Normal Status: None Assigned to: None Originator Name: Originator Email: Open/Closed: Open Release: 3.3.5 Discussion Lock: Any Operating System: None ___ Details: Hi, I am working on R1 relaxation curve fitting with three parameter model and notice a potential bug with relax 3.3.5 (relax-GUI). The final results in the folder 'grace' and 'rl.#.out' files list the final R1 and I0 and associated errors. However, the other parameter, I(inf) and error is not reported in these files. Although one can find the I(inf) values by looking through the output in The Relax Controller, there is no error information. This is a bug that cause severe inconvenience. Any idea to how to fix this? In addition, it would also be useful if the xmgrace plot of intensities.agr containing the final fitted curve instead just scatter plot of each data point. Thanks. ___ Reply to this item at: http://gna.org/bugs/?23244 ___ Message sent via/by Gna! http://gna.org/ ___ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@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-devel
