Hi, Welcome to the relax-users mailing list. Using your attached data I've been able to replicate the issue. I think I know what is occurring, but relax's print out doesn't really tell you what the issue is. This can easily be fixed though. Would you like to create a bug report at https://gna.org/bugs/?group=relax for the issue? Although not exactly a bug, the messages relax prints out could be significantly improved. The bug submission page, which you can access from the 'bugs' menu item, is located at https://gna.org/bugs/?func=additem&group=relax. It's better to place files within the bug tracker system rather than attaching large files to a mailing list message - it makes it easier to access the files and associate them with the correct bug. Once the bug report is in place we can start to sort out the issue (which I think is either an XEasy 'le' or swapped 1H-15N dimension problem).
Thanks, Edward On 11/8/06, Headey, Stephen <[EMAIL PROTECTED]> wrote:
Hi Edward, I've just started using relax and I thought I'd try calculating the NOE just to try it out. My data is in Xeasy text window format and I specified format='xeasy' as instructed by the manual. This is recognised when the script is executed but only the first 2 lines of input appear to be read and the rest of the data is skipped. No NOE value is calculated for any residue. What is the reason for this? Cheers, Steve Headey Here is a sample of the relevant input and output. INPUT 3 1 101.181 8.267 N 51 GLY HN 51 GLY 9.578e+03 0.00e+00 m 5 1 103.383 8.211 N 148 GLY HN 148 GLY 3.732e+03 0.00e+00 m 6 1 103.407 7.805 N 158 GLY HN 158 GLY 1.425e+04 0.00e+00 m 8 1 103.257 8.593 N 88 GLY HN 88 GLY 1.314e+04 0.00e+00 m 9 1 103.280 8.973 N 163 GLY HN 163 GLY 1.745e+04 0.00e+00 m OUTPUT relax> noe.read(run='noe', file='ref.list', dir=None, spectrum_type='ref', format='xeasy', heteronuc='N', proton='HN', int_col=None) Reference spectrum. XEasy formatted data file. Opening the file 'ref.list' for reading. Skipping the data: ['6', '1', '103.407', '7.805', 'N', '158', 'GLY', 'HN', '158', 'GLY', '1.425e+04', '0.00e+00', 'm'] Skipping the data: ['8', '1', '103.257', '8.593', 'N', '88', 'GLY', 'HN', '88', 'GLY', '1.314e+04', '0.00e+00', 'm'] Skipping the data: ['9', '1', '103.280', '8.973', 'N', '163', 'GLY', 'HN', '163', 'GLY', '1.745e+04', '0.00e+00', 'm'] _______________________________________________ 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
_______________________________________________ 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
