This problem is pretty simple. When creating the results file, I made the assumption of one data set per residue and that each data set belonged to the same nucleus (obviously an incorrect assumption). The fix would require a few small changes to the 'specific_fns/model_free.py' file within the function 'self.write_columnar_results()'. The complementary 'self.read_xxxxxx' functions will need to be updated as well.
Alex, would you like to have a go at implementing this feature? This one isn't very difficult and playing with these functions should give you a good idea of what you'll need to implement to write out your CSA data or settings and then read it back in again. Modifications can be made to the 1.3 line without problem. As no one else is touching this part of the file, 'svn up' will merge (printing the symbol 'G') if changes occur to the file. If you would prefer not to give this a go, I can work on it a bit later. Edward On 10/28/06, Alex Hansen <[EMAIL PROTECTED]> wrote:
URL: <http://gna.org/bugs/?7544> Summary: Incorrect nucleus names in results Project: relax Submitted by: viochemist Submitted on: Friday 10/27/2006 at 12:35 Category: relax's source code Priority: 5 - Normal Severity: 2 - Minor Status: None Privacy: Public Assigned to: None Originator Name: Originator Email: Open/Closed: Open Release: Repository: 1.3 line Operating System: All systems _______________________________________________________ Details: I have a set of 8 data for RNA, 6 Guanines and 2 Uridines. I have set up the full_analysis script to recognize that the Guanines are N1-H1 nuclei and Uridines are N3-H3 nuclei. However, in results.bz2 for all of the models, they are listed as N3-H3. It obviously finds the correct nucleus for analysis (otherwise I would have to imagine relax would crash when it couldn't find N3-H3 in the Guanine residues) but simply prints out the wrong one in results. _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?7544> _______________________________________________ Message sent via/by Gna! http://gna.org/ _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel 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-devel
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