Hi, I've just looked at the format of the file, and this should be treatable as the generically formatted peak intensity file. The user function spectrum.read_intensities() as is can be used for this, as you can specify the spin information columns (i.e. residue number) and the data column. I should be able to have this generic file code functional soon. What would be useful would be to know how assignments are handled in the nlinLS/NMRPipe format, to handle everything from small organic molecules, RNA/DNA, to proteins. Regards, Edward On Wed, Jul 22, 2009 at 3:42 PM, anonymous<NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
URL: <http://gna.org/support/?2390> Summary: support for nlinLS/NMRPipe peak list Project: relax Submitted by: None Submitted on: Wednesday 07/22/2009 at 15:41 CEST Category: None Priority: 5 - Normal Severity: 3 - Normal Status: None Privacy: Public Assigned to: None Originator Email: Open/Closed: Open Discussion Lock: Any Operating System: None _______________________________________________________ Details: It would be useful if support for nlinLS/NMRPipe peak lists could be added to relax. The nlinLS package is used for lineshape analysis of peaks. see: 1. http://spin.niddk.nih.gov/NMRPipe/ref/prog/index.html, and 2. the 'relax.tar.Z' example provided on the NMRPipe download page Input to nlinLS = a series of HSQC data (e.g. T1 or T2 series data), and a base spectrum peak list (with optional assignments). Output = a single peak list with normalized peak intensities from the data series. The nlinLS formatted peak list is different from what relax uses for NMRView/Sparky/Xeasy. For example, in the sample scripts relax_fit.py, 10 individual files (peak lists) are read in and associated with specific relaxation times. In the case of a nlinLS peak list, a single peak list with normalized intensities would be read in, and the relaxation times would need to be specified for each normalized intensity column, as compared to individual files for NMRView/Sparky/Xeasy. A range of column indexes will need to be specified to extract the normalized peak intensities. _______________________________________________________ File Attachments: ------------------------------------------------------- Date: Wednesday 07/22/2009 at 15:41 CEST Name: nlin.tab Size: 20kB By: None <http://gna.org/support/download.php?file_id=6242> _______________________________________________________ Reply to this item at: <http://gna.org/support/?2390> _______________________________________________ Message sent via/by Gna! http://gna.org/ _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list relax-devel@xxxxxxx 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