Hi, Not a problem. Don't hesitate to ask if you have any other problems. And thank you for the bug report, in new versions of relax the warnings from reading a NMRView peak list will now make more sense.
Cheers, Edward On 9 March 2011 17:45, Elio Cino <[email protected]> wrote: > I think I have it working now. I resolved it by uncommenting the > spectrum.baseplane_rmsd line and removing the spin_id part of that > command. I knew it was something simple to do with using the new > script compared to the old one. Thanks for your help. > > On Wed, Mar 9, 2011 at 11:12 AM, Edward d'Auvergne <[email protected]> > wrote: >> Hi, >> >> relax will run fine without these peaks included. I have modified >> relax to print out more meaningful warnings when unassigned NMRView >> peaks are encountered. The problem looks like there is another issue. >> Would you be able to attach all the NMRView peak lists? But please >> delete all but the first two assignment lines in each. Do you see an >> error message? Could you run your analysis again, but on the >> truncated NMRView files? Does it work if you uncomment the baseplane >> RMSD user function? >> >> Regards, >> >> Edward >> >> >> On 9 March 2011 16:59, Elio Cino <[email protected]> wrote: >>> I realize that those peaks are not labelled. They were unassigned >>> residues. In the previous version I used 1.3.3 I had many unlabeled >>> peaks and there was not any problem running relax. Do I need to remove >>> these lines from the xpk in order to get relax working now? My problem >>> is that relax seems to abort and I do not get any of the relaxation >>> data output, just blank files. >>> >>> On Wed, Mar 9, 2011 at 5:53 AM, Edward d'Auvergne <[email protected]> >>> wrote: >>>> Hi, >>>> >>>> Unfortunately this print out information is not enough for me to >>>> determine what the problem is. The problem could be earlier when you >>>> read in the sequence. If you could submit a bug report, that would be >>>> much appreciated (https://gna.org/bugs/?func=additem&group=relax). If >>>> you could include the full print out from relax, the information you >>>> get from typing 'relax --info', your script, the sequence file, and >>>> the 500.xpk file, it would be much appreciated and I should be able to >>>> then fix the problem in a few minutes. If you would like to keep the >>>> data confidential, you could remove all but the first 2 peaks from the >>>> 500.xpk file (and the sequence file), and even randomise the value of >>>> the peak height. Essentially if I have a tiny randomised data set and >>>> relax script which demonstrates the bug, I would add this to the relax >>>> test suite. That will allow me to debug it in a few minutes and also >>>> to ensure that this data will be readable for the lifetime of relax. >>>> >>>> Cheers, >>>> >>>> Edward >>>> >>>> >>>> >>>> On 8 March 2011 21:59, Elio Cino <[email protected]> wrote: >>>>> Hello. I have not used relax in a while and upgraded to the latest >>>>> 1.3.10 before doing my curve fitting. I am having a problem with the >>>>> sample script and have pasted a bit out the output below. I am not >>>>> sure what is going on here. Any help is appreciated. Thanks. >>>>> >>>>> Opening the file '500.xpk' for reading. >>>>> NMRView formatted data file. >>>>> >>>>> Number of header lines: 6 >>>>> Using peak heights. >>>>> RelaxWarning: Cannot find the spin :@ within the sequence. >>>>> RelaxWarning: Cannot find the spin :@ within the sequence. >>>>> RelaxWarning: Cannot find the spin :@ within the sequence. >>>>> >>>>> >>>>> -- >>>>> Elio Cino >>>>> >>>>> _______________________________________________ >>>>> relax (http://nmr-relax.com) >>>>> >>>>> This is the relax-users 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-users >>>>> >>>> >>> >>> >>> >>> -- >>> Elio Cino >>> >> > > > > -- > Elio Cino > _______________________________________________ relax (http://nmr-relax.com) This is the relax-users 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-users
