Hi, Thank you for the report. This is a hard one to decide were to post it. Ideally the feature request and discussion would be posted to the relax-devel mailing list and then I would create a task for this (https://gna.org/task/?group=relax). The bug would then be placed in the bug tracker separately. But, anyway, this is too complex and it really doesn't matter. So, for the NMRView peak list support, this can easily be added. I'm happy to add support for any input data into relax, and anyone is free to add this to relax themselves if they wish. Outputting to any format will also be accepted. There's not much point spending effort on converting data to one of the formats relax currently supports. The effort may be better spent adding the support directly to relax (and this would be less effort anyway), and then everyone using NMRView will benefit. For the addition of this feature, I would like to first add a system test to the relax test suite for the reading of this data before the support is implemented. This will make the addition of the NMRView support much easier, and will safeguard the introduction of regressions in future relax versions causing bugs in the reading of these peak lists. So would it be ok if I add the debug.xpk file to the relax test-suite (in the data store)? If so, would you have a more descriptive name for the file I can rename it to for better identification? I will implement NMRView support in relax-1.3 and if it not too disruptive, and only if you need it in the 1.2 versions, maybe I'll port it back to the 1.2 line. I might start a second thread for the Sparkly peak list reading bug. Regards, Edward On Sat, Jun 28, 2008 at 1:10 AM, Ryan MB Hoffman <NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
URL: <http://gna.org/bugs/?11913> Summary: Problems with reading Sparky formatted file Project: relax Submitted by: rydog Submitted on: Friday 06/27/2008 at 23:10 Category: relax's source code Severity: 3 - Normal Priority: 5 - Normal Status: None Privacy: Public Assigned to: None Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: 1.2.13 Operating System: GNU/Linux _______________________________________________________ Details: Hello, First of all, I would like to request that relax support NMRView peak lists. I appreciate this is not the right location to request this, but the community is still small, and I'm submitting a bug anyways. I have attached an example of this type of file (debug.xpk), and a Perl script that can extract the volume lines (xpk2list.pl). They are attached as the tarball "convert.tgz" For the meantime, I have been converting the NMRView peaklists to Sparky with a script. The actual session I/O looks like: noe.read(name,file='cNTnC_noe0_3.list',spectrum_type='ref',format='sparky') Reference spectrum. Sparky formatted data file. Opening the file 'cNTnC_noe0_3.list' for reading. Number of header lines found: 2 RelaxError: Improperly formatted Sparky file. I get the same error with a handful of .list files, generated either by my conversion scripts or from Sparky itself. Three files are attached. The one ending in '_2' was directly outputted from Sparky. _______________________________________________________ File Attachments: ------------------------------------------------------- Date: Friday 06/27/2008 at 23:10 Name: cNTnC_noe0_2.list Size: 8kB By: rydog <http://gna.org/bugs/download.php?file_id=4485> ------------------------------------------------------- Date: Friday 06/27/2008 at 23:10 Name: cNTnC_noe0_3.list Size: 157B By: rydog <http://gna.org/bugs/download.php?file_id=4486> ------------------------------------------------------- Date: Friday 06/27/2008 at 23:10 Name: cNTnC_noe0-2.list Size: 153B By: rydog <http://gna.org/bugs/download.php?file_id=4487> ------------------------------------------------------- Date: Friday 06/27/2008 at 23:10 Name: convert.tgz Size: 776B By: rydog <http://gna.org/bugs/download.php?file_id=4488> _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?11913> _______________________________________________ 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