Hi, I've now found and fixed the bug in the 1.2 relax line (see https://gna.org/bugs/?12418). I will release relax 1.2.15 with this fix soonish, but please be patient as it takes up to 6 solid hours to do a release. If you can't wait, you have two alternatives. The best would be to use the subversion program to get the most up-to-date copy of the 1.2 relax line by typing:
$ svn co svn://svn.gna.org/svn/relax/1.2 relax-1.2 or if this doesn't work: $ svn co http://svn.gna.org/svn/relax/1.2 relax-1.2 Otherwise you could download and use relax.1.2.12. Regards, Edward On Tue, Oct 7, 2008 at 9:29 PM, Edward d'Auvergne <[EMAIL PROTECTED]> wrote: > On Tue, Oct 7, 2008 at 7:48 PM, Tyler Reddy <[EMAIL PROTECTED]> wrote: >> Hi Edward, >> >> Thanks for your continued patience. > > That's okay, it's not a problem. > > >> Okay, it seems that aligning the data height column by the left most digit >> rather than the right most digit is not tolerated. Now the script (1.2) >> almost >> gets to the end, but there is still an error output, where the program opens >> noe.out for writing (see below). The noe.out file is created, but it's >> blank. >> Assuming I can get functional input for the 1.2 version (which is supposed >> to >> work), if this input doesn't work for the 1.3 version I'm happy to submit >> the >> bug report at that stage. > > relax simply splits the text file by whitespace so alignment is only > an issue if columns fuse. I think there is another issue somewhere. > I've tried the analysis with some of my old data, but I get the > following error: > > relax> calc(run='noe', print_flag=1) > > relax> value.write(run='noe', param='noe', file='noe.out', dir=None, force=1) > Opening the file 'noe.out' for writing. > Traceback (most recent call last): > File "/data/relax/releases/relax-1.2.14/relax", line 457, in <module> > Relax() > File "/data/relax/releases/relax-1.2.14/relax", line 167, in __init__ > self.interpreter.run() > File "/data/relax/releases/relax-1.2.14/prompt/interpreter.py", line > 216, in run > run_script(intro=self.relax.intro_string, local=self.local, > script_file=self.relax.script_file, quit=1) > File "/data/relax/releases/relax-1.2.14/prompt/interpreter.py", line > 391, in run_script > console.interact(intro, local, script_file, quit) > File "/data/relax/releases/relax-1.2.14/prompt/interpreter.py", line > 343, in interact_script > execfile(script_file, local) > File "noe.py", line 29, in <module> > value.write(name, param='noe', file='noe.out', force=1) > File "/data/relax/releases/relax-1.2.14/prompt/value.py", line 506, in write > self.__relax__.generic.value.write(run=run, param=param, > file=file, dir=dir, force=force) > File "/data/relax/releases/relax-1.2.14/generic_fns/value.py", line > 537, in write > self.write_data(file, return_value) > File "/data/relax/releases/relax-1.2.14/generic_fns/value.py", line > 549, in write_data > self.function_type = > self.relax.data.run_types[self.relax.data.run_names.index(run)] > ValueError: list.index(x): x not in list > > > This is exactly what you see. So I then tested this on many previous > relax releases and found that all versions up to 1.2.12 function > properly. This error is a regression which appeared in the 1.2.13 > version and still exists in 1.2.14. So a temporary but quick fix > would be to do the NOE analysis using relax-1.2.12. For relaxation > curve fitting and model-free analysis, the 1.3.1 version can be used > (there are system tests for these analyses there so this is much less > likely to fail). I'm sorry if this caused inconveniences, I have no > idea how this error was introduced. I've created a bug report for > this issue (https://gna.org/bugs/index.php). > > >> Also, I think it would be very useful if a sample of functional input data, >> as >> you supplied for me in the previous email, would be incorporated in the >> relax >> manual. Different labs can have different naming conventions and formats, >> even >> within a Sparky list, and the column alignment can be tricky (even if >> trivial >> once you know about it). Also, if there is sensitivity to the nomenclature >> system employed (as some of your previous responses on this topic attest), >> then >> an example directly in the manual would definitely be appreciated. I know >> that >> part of the design philosophy is that it's very easy to incorporate new >> format >> tolerance into relax, but it's even faster for a new user who uses a >> slightly >> different format to just read the relevant section of the manual and format >> that way. > > Done, I've added exactly the text you suggest > (https://mail.gna.org/public/relax-commits/2008-10/msg00079.html). > Thanks for the idea, that should be of help to others as well. Don't > worry about creating a bug report for relax-1.3.x as I'm now in the > process of creating a system test for the NOE analysis using a subset > of my old data. > > Cheers, > > Edward > _______________________________________________ relax (http://nmr-relax.com) This is the relax-users mailing list relax-users@gna.org 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
