Yes
Quoting Edward d'Auvergne <[EMAIL PROTECTED]>: > Oh, was this the minfx bug that was fixed? > > > On Wed, Nov 5, 2008 at 9:30 PM, Tyler Reddy <[EMAIL PROTECTED]> wrote: >> I thought we already worked this one out? >> >> >> Quoting Edward d'Auvergne <[EMAIL PROTECTED]>: >> >>> Maybe this is again an edge case of an insanely difficult optimisation >>> surface caused by underestimated errors. I would recommend creating a >>> bug report for this. And if you could create a mini randomised data >>> set which triggers this error (that could be added to the test suite >>> as well), that would really help with the debugging the minfx code at >>> the moment. >>> >>> Cheers, >>> >>> Edward >>> >>> >>> On Fri, Oct 24, 2008 at 2:12 PM, Tyler Reddy <[EMAIL PROTECTED]> wrote: >>>> Thanks Seb. >>>> >>>> It looks like my 'prolate' iterations in the 2nd round are maxing out and >>>> this >>>> is causing an error output (even though the first round seemed okay): >>>> >>>> >>>> k: 311 xk: array([ 2.60992216e-11, 5.00000957e+02]) >>>> fk: 2254.7254621187344 >>>> Entering sub-algorithm. >>>> >>>> Newton minimisation >>>> ~~~~~~~~~~~~~~~~~~~ >>>> Line search: Backtracking line search. >>>> Hessian modification: The Gill, Murray, and Wright modified >>>> Cholesky >>>> algorithm. >>>> >>>> k: 0 xk: array([ 2.60992216e-11, 5.00000957e+02]) >>>> fk: 2254.7254621187344 >>>> k: 100 xk: array([ 2.60992216e-11, 5.00000958e+02]) >>>> fk: 2254.7254579164155 >>>> k: 200 xk: array([ 2.60992216e-11, 5.00000958e+02]) >>>> fk: 2254.7254537140993 >>>> k: 300 xk: array([ 2.60992216e-11, 5.00000959e+02]) >>>> fk: 2254.7254495117813 >>>> k: 400 xk: array([ 2.60992216e-11, 5.00000959e+02]) >>>> fk: 2254.7254453094624 >>>> >>>> Parameter values: array([ 2.60992216e-11, 5.00000960e+02]) >>>> Function value: 2254.7254411071449 >>>> Iterations: 500 >>>> Function calls: 1001 >>>> Gradient calls: 501 >>>> Hessian calls: 500 >>>> Warning: Maximum number of iterations reached >>>> >>>> >>>> k: 312 xk: array([ 2.60992216e-11, 5.00000960e+02]) >>>> fk: 2254.7254411071449 >>>> Entering sub-algorithm. >>>> >>>> Newton minimisation >>>> ~~~~~~~~~~~~~~~~~~~ >>>> Line search: Backtracking line search. >>>> Hessian modification: The Gill, Murray, and Wright modified >>>> Cholesky >>>> algorithm. >>>> >>>> k: 0 xk: array([ 2.60992216e-11, 5.00000960e+02]) >>>> fk: 2254.7254411071449 >>>> k: 100 xk: array([ 2.60992216e-11, 5.00000961e+02]) >>>> fk: 2254.7254369048283 >>>> k: 200 xk: array([ 2.60992216e-11, 5.00000961e+02]) >>>> fk: 2254.7254327025107 >>>> k: 300 xk: array([ 2.60992216e-11, 5.00000962e+02]) >>>> fk: 2254.7254285001914 >>>> k: 400 xk: array([ 2.60992216e-11, 5.00000963e+02]) >>>> fk: 2254.7254242978743 >>>> >>>> Parameter values: array([ 2.60992216e-11, 5.00000963e+02]) >>>> Function value: 2254.7254200955554 >>>> Iterations: 500 >>>> Function calls: 1001 >>>> Gradient calls: 501 >>>> Hessian calls: 500 >>>> Warning: Maximum number of iterations reached >>>> >>>> >>>> Parameter values: array([ 2.60992216e-11, 5.00000963e+02]) >>>> Function value: 2254.7254200955554 >>>> Iterations: 156500 >>>> Function calls: 313313 >>>> Gradient calls: 156813 >>>> Hessian calls: 156500 >>>> Warning: Mu too small. >>>> >>>> >>>> >>>> Fitting to spin ':258&:[EMAIL PROTECTED]' >>>> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ >>>> >>>> >>>> Method of Multipliers >>>> ~~~~~~~~~~~~~~~~~~~~~ >>>> >>>> k: 0 xk: array([ 0., 0.]) >>>> fk: 3163.7013439706825 >>>> Entering sub-algorithm. >>>> >>>> Newton minimisation >>>> ~~~~~~~~~~~~~~~~~~~ >>>> Line search: Backtracking line search. >>>> Hessian modification: The Gill, Murray, and Wright modified >>>> Cholesky >>>> algorithm. >>>> >>>> k: 0 xk: array([ 0., 0.]) >>>> fk: 3163.7013439706825 >>>> Traceback (most recent call last): >>>> File "/Applications/relax-1.3.1/relax-1.3/relax", line 414, in <module> >>>> Relax() >>>> File "/Applications/relax-1.3.1/relax-1.3/relax", line 131, in __init__ >>>> self.interpreter.run(self.script_file) >>>> File "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>> line 270, >>>> in >>>> run >>>> return run_script(intro=self.__intro_string, local=self.local, >>>> script_file=script_file, quit=self.__quit_flag, >>>> show_script=self.__show_script, >>>> raise_relax_error=self.__raise_relax_error) >>>> File "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>> line 531, >>>> in >>>> run_script >>>> return console.interact(intro, local, script_file, quit, >>>> show_script=show_script, raise_relax_error=raise_relax_error) >>>> File "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>> line 427, >>>> in >>>> interact_script >>>> execfile(script_file, local) >>>> File "full_analysis.py", line 673, in <module> >>>> Main(self.relax) >>>> File "full_analysis.py", line 300, in __init__ >>>> self.multi_model() >>>> File "full_analysis.py", line 665, in multi_model >>>> minimise(MIN_ALGOR) >>>> File "/Applications/relax-1.3.1/relax-1.3/prompt/minimisation.py", line >>>> 362, >>>> in minimise >>>> minimise.minimise(min_algor=min_algor, min_options=min_options, >>>> func_tol=func_tol, grad_tol=grad_tol, max_iterations=max_iterations, >>>> constraints=constraints, scaling=scaling, verbosity=verbosity) >>>> File "/Applications/relax-1.3.1/relax-1.3/generic_fns/minimise.py", line >>>> 239, >>>> in minimise >>>> minimise(min_algor=min_algor, min_options=min_options, >>>> func_tol=func_tol, >>>> grad_tol=grad_tol, max_iterations=max_iterations, constraints=constraints, >>>> scaling=scaling, verbosity=verbosity) >>>> File >>>> "/Applications/relax-1.3.1/relax-1.3/specific_fns/model_free/mf_minimise.py", >>>> line 987, in minimise >>>> results = generic_minimise(func=self.mf.func, dfunc=self.mf.dfunc, >>>> d2func=self.mf.d2func, args=(), x0=param_vector, min_algor=min_algor, >>>> min_options=min_options, func_tol=func_tol, grad_tol=grad_tol, >>>> maxiter=max_iterations, A=A, b=b, full_output= >>>> ag=verbosity) >>>> File >>>> "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/minfx/generic.py", >>>> line 412, in generic_minimise >>>> results = method_of_multipliers(func=func, dfunc=dfunc, d2func=d2func, >>>> args=args, x0=x0, min_options=min_options, A=A, b=b, l=l, u=u, c=c, dc=dc, >>>> d2c=d2c, func_tol=func_tol, grad_tol=grad_tol, maxiter=maxiter, >>>> full_output=full_output, print_flag= >>>> File >>>> "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/minfx/method_of_multipliers.py", >>>> line 143, in method_of_multipliers >>>> results = min.minimise() >>>> File >>>> "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/minfx/method_of_multipliers.py", >>>> line 403, in minimise >>>> results = self.generic_minimise(func=self.func_LA, dfunc=self.func_dLA, >>>> d2func=self.func_d2LA, args=self.args, x0=self.xk, >>>> min_algor=self.min_algor, >>>> min_options=self.min_options, func_tol=None, grad_tol=self.tk, >>>> maxiter=maxiter, >>>> full_output=1, pr >>>> b_print_flag, print_prefix="\t") >>>> File >>>> "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/minfx/generic.py", >>>> line 343, in generic_minimise >>>> results = newton(func=func, dfunc=dfunc, d2func=d2func, >>>> args=args, x0=x0, >>>> min_options=min_options, func_tol=func_tol, grad_tol=grad_tol, >>>> maxiter=maxiter, >>>> full_output=full_output, print_flag=print_flag, print_prefix=print_prefix) >>>> File >>>> "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/minfx/newton.py", >>>> line 44, in newton >>>> results = min.minimise() >>>> File >>>> "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/minfx/base_classes.py", >>>> line 233, in minimise >>>> self.new_param_func() >>>> File >>>> "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/minfx/newton.py", >>>> line 166, in new_param_func >>>> self.line_search() >>>> File >>>> "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/minfx/base_classes.py", >>>> line 339, in backline >>>> self.alpha, fc = backtrack(self.func, self.args, self.xk, self.fk, >>>> self.dfk, >>>> self.pk, a_init=self.a0) >>>> TypeError: 'NoneType' object is not iterable >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> Quoting Edward d'Auvergne <[EMAIL PROTECTED]>: >>>> >>>>> :S It overwrites a pre-existing file! And the important script of >>>>> all things!!! That'll have to be fixed. Seb, could you submit a bug >>>>> report for that? >>>>> >>>>> Cheers, >>>>> >>>>> Edward >>>>> >>>>> >>>>> On Fri, Oct 24, 2008 at 2:12 PM, Sébastien Morin >>>>> <[EMAIL PROTECTED]> wrote: >>>>>> >>>>>> Oh... Sorry... It's still early in the morning here (Quebec City)... >>>>>> >>>>>> ... >>>>>> >>>>>> Dont' forget to specify a log file... >>>>>> >>>>>> LOG -> relax -l LOG script.py >>>>>> >>>>>> TEE -> relax -t LOG script.py >>>>>> >>>>>> If you just specify the script, the script will be erased by the log... >>>>>> >>>>>> Cheers, >>>>>> >>>>>> >>>>>> Séb >>>>>> >>>>>> >>>>>> Sébastien Morin wrote: >>>>>>> >>>>>>> Hi Tyler, >>>>>>> >>>>>>> If you want all output from relax to go to a log file, use the option >>>>>>> '-l'... (relax -l script.py) >>>>>>> >>>>>>> If you want all output from relax to go to a file AND the terminal >>>>>>> (display), use the option '-t'... (relax -t script.py) >>>>>>> >>>>>>> These options are visible when typing : ./relax --help (or relax -h) >>>>>>> >>>>>>> Good luck ! >>>>>>> >>>>>>> >>>>>>> Séb :) >>>>>>> >>>>>>> >>>>>>> >>>>>>> Tyler Reddy wrote: >>>>>>> >>>>>>>> Okay, I submitted the report. Let me know if there's more information >>>>>>>> you need >>>>>>>> or a better way to submit bug reports in general.. haven't done this >>>>>>>> before. >>>>>>>> Also, I had to manually copy/paste the output, and while it >>>>>>>> looks fine, >>>>>>>> if >>>>>>>> there is a problem with the same pdb structure getting read twice or >>>>>>>> something >>>>>>>> that's probably just my pasting error from the unix terminal to the >>>>>>>> browser. >>>>>>>> >>>>>>>> On that note, how can I fix this command: >>>>>>>> >>>>>>>> relax full_analysis.py > STDOUT.txt 2> STDERR.txt >>>>>>>> tcsh: Ambiguous output redirect. >>>>>>>> >>>>>>>> Or better yet, can I merge all the output streams to a single >>>>>>>> text file >>>>>>>> and >>>>>>>> display the output in the terminal at the same time as well (maybe I'm >>>>>>>> getting >>>>>>>> too ambitious there..)? >>>>>>>> >>>>>>>> Also, I do get the same output for 'ellipsoid' as well, as Seb asked. >>>>>>>> >>>>>>>> Yours, >>>>>>>> >>>>>>>> Tyler >>>>>>>> >>>>>>>> >>>>>>>> Quoting Edward d'Auvergne <[EMAIL PROTECTED]>: >>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>>> Hi, >>>>>>>>> >>>>>>>>> This issue looks like a problem with the loaded PDB structure. The >>>>>>>>> 'local_tm' and 'sphere' optimisations do not utilise structural >>>>>>>>> information, but the 'oblate' and 'prolate' spheroids, and the >>>>>>>>> 'ellipsoid' all require this info. Normally relax will catch this >>>>>>>>> problem and deselect the spins without XH bond vectors, but >>>>>>>>> this seems >>>>>>>>> to be broken in the 1.3 versions hence you get the original cryptic >>>>>>>>> Python error. As this is a real bug with the relax source code (and >>>>>>>>> not a yet-to-be converted feature or a sample script), would you be >>>>>>>>> able to submit a bug report for this issue? The relax bug tracker is >>>>>>>>> located at https://gna.org/bugs/?group=relax and the link at >>>>>>>>> https://gna.org/bugs/?func=additem&group=relax allows you to create a >>>>>>>>> report. That would be much appreciated. >>>>>>>>> >>>>>>>>> The bug report will be useful for having this error caught by the >>>>>>>>> relax test suite - if I can replicate the bug there then I can play >>>>>>>>> with the bug and fix it. Note the the actual problem >>>>>>>>> occurred earlier >>>>>>>>> starting with the loading of the PDB file at the structure.read_pdb() >>>>>>>>> user function. So if you could include all print out from that user >>>>>>>>> function to the end of the traceback error message, that >>>>>>>>> would be very >>>>>>>>> useful. >>>>>>>>> >>>>>>>>> Cheers, >>>>>>>>> >>>>>>>>> Edward >>>>>>>>> >>>>>>>>> >>>>>>>>> On Wed, Oct 22, 2008 at 3:17 AM, Tyler Reddy <[EMAIL PROTECTED]> >>>>>>>>> wrote: >>>>>>>>> >>>>>>>>> >>>>>>>>>> Hi Seb, >>>>>>>>>> >>>>>>>>>> I just tested 'oblate' and it produces the same error output. >>>>>>>>>> >>>>>>>>>> Tyler >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> Quoting Sébastien Morin <[EMAIL PROTECTED]>: >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>>> Hi Tyler, >>>>>>>>>>> >>>>>>>>>>> Do you get the same error when trying the 'oblate' or 'ellipsoid' >>>>>>>>>>> diffusion tensors ? >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> Sébastien >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> Tyler Reddy wrote: >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>>> I'm having an issue with the full_analysis.py script. It seems to >>>>>>>>>>>> work >>>>>>>>>>>> fine when >>>>>>>>>>>> DIFF_MODEL = 'local_tm' or 'sphere' (converges on 4th round) but >>>>>>>>>>>> for >>>>>>>>>>>> 'prolate' >>>>>>>>>>>> I get the following output: >>>>>>>>>>>> >>>>>>>>>>>> Grid search >>>>>>>>>>>> ~~~~~~~~~~~ >>>>>>>>>>>> >>>>>>>>>>>> Searching the grid. >>>>>>>>>>>> Traceback (most recent call last): >>>>>>>>>>>> File "/Applications/relax-1.3.1/relax-1.3/relax", line 408, in >>>>>>>>>>>> <module> >>>>>>>>>>>> Relax() >>>>>>>>>>>> File "/Applications/relax-1.3.1/relax-1.3/relax", line 125, in >>>>>>>>>>>> __init__ >>>>>>>>>>>> self.interpreter.run(self.script_file) >>>>>>>>>>>> File "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>>>>>>>>>> line 270, in >>>>>>>>>>>> run >>>>>>>>>>>> return run_script(intro=self.__intro_string, local=self.local, >>>>>>>>>>>> script_file=script_file, quit=self.__quit_flag, >>>>>>>>>>>> show_script=self.__show_script, >>>>>>>>>>>> raise_relax_error=self.__raise_relax_er >>>>>>>>>>>> File "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>>>>>>>>>> line 531, in >>>>>>>>>>>> run_script >>>>>>>>>>>> return console.interact(intro, local, script_file, quit, >>>>>>>>>>>> show_script=show_script, raise_relax_error=raise_relax_error) >>>>>>>>>>>> File "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>>>>>>>>>> line 427, in >>>>>>>>>>>> interact_script >>>>>>>>>>>> execfile(script_file, local) >>>>>>>>>>>> File "full_analysis.py", line 673, in <module> >>>>>>>>>>>> Main(self.relax) >>>>>>>>>>>> File "full_analysis.py", line 284, in __init__ >>>>>>>>>>>> grid_search(inc=inc) >>>>>>>>>>>> File >>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/prompt/minimisation.py", >>>>>>>>>>>> line 152, >>>>>>>>>>>> in grid_search >>>>>>>>>>>> minimise.grid_search(lower=lower, upper=upper, inc=inc, >>>>>>>>>>>> constraints=constraints, verbosity=verbosity) >>>>>>>>>>>> File >>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/generic_fns/minimise.py", >>>>>>>>>>>> line >>>>>>>>>>>> 185, >>>>>>>>>>>> in grid_search >>>>>>>>>>>> grid_search(lower=lower, upper=upper, inc=inc, >>>>>>>>>>>> constraints=constraints, >>>>>>>>>>>> verbosity=verbosity) >>>>>>>>>>>> File >>>>>>>>>>>> >>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/specific_fns/model_free/mf_minimise.py", >>>>>>>>>>>> line 479, in grid_search >>>>>>>>>>>> self.minimise(min_algor='grid', lower=lower, upper=upper, >>>>>>>>>>>> inc=inc, >>>>>>>>>>>> constraints=constraints, verbosity=verbosity, sim_index=sim_index) >>>>>>>>>>>> File >>>>>>>>>>>> >>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/specific_fns/model_free/mf_minimise.py", >>>>>>>>>>>> line 987, in minimise >>>>>>>>>>>> results = generic_minimise(func=self.mf.func, >>>>>>>>>>>> dfunc=self.mf.dfunc, >>>>>>>>>>>> d2func=self.mf.d2func, args=(), x0=param_vector, >>>>>>>>>>>> min_algor=min_algor, >>>>>>>>>>>> min_options=min_options, func_tol=func_tol, g >>>>>>>>>>>> l, maxiter=max_iterations, A=A, b=b, full_output=1, >>>>>>>>>>>> print_flag=verbosity) >>>>>>>>>>>> File >>>>>>>>>>>> >>>>>>>>>>>> "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/minfx/generic.py", >>>>>>>>>>>> line 319, in generic_minimise >>>>>>>>>>>> xk, fk, k = grid(func=func, args=args, grid_ops=min_options, >>>>>>>>>>>> A=A, b=b, l=l, >>>>>>>>>>>> u=u, c=c, print_flag=print_flag) >>>>>>>>>>>> File >>>>>>>>>>>> >>>>>>>>>>>> "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/minfx/grid.py", >>>>>>>>>>>> line 129, in grid >>>>>>>>>>>> f = func(*(params,)+args) >>>>>>>>>>>> File "/Applications/relax-1.3.1/relax-1.3/maths_fns/mf.py", line >>>>>>>>>>>> 506, in >>>>>>>>>>>> func_diff >>>>>>>>>>>> self.diff_data.calc_di(data, self.diff_data) >>>>>>>>>>>> File >>>>>>>>>>>> >>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/maths_fns/direction_cosine.py", >>>>>>>>>>>> line >>>>>>>>>>>> 64, in calc_spheroid_di >>>>>>>>>>>> data.dz = dot(data.xh_unit_vector, diff_data.dpar) >>>>>>>>>>>> TypeError: unsupported operand type(s) for *: 'NoneType' and >>>>>>>>>>>> 'float' >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> Quoting Edward d'Auvergne <[EMAIL PROTECTED]>: >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>>> Hi, >>>>>>>>>>>>> >>>>>>>>>>>>> For the bug you mention, I've fixed this and the changes are in >>>>>>>>>>>>> the >>>>>>>>>>>>> repository. There were a few other issues to do with subsequent >>>>>>>>>>>>> LaTeX >>>>>>>>>>>>> compilation and these have been fixed too. You can see the new >>>>>>>>>>>>> sample >>>>>>>>>>>>> script at: http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/ >>>>>>>>>>>>> >>>>>>>>>>>>> Regards, >>>>>>>>>>>>> >>>>>>>>>>>>> Edward >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> On Tue, Oct 21, 2008 at 3:44 AM, Tyler Reddy <[EMAIL PROTECTED]> >>>>>>>>>>>>> wrote: >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>>> Hello, >>>>>>>>>>>>>> >>>>>>>>>>>>>> 1) I changed that line and I'm still having a bit of >>>>>>>>>>>>>> trouble (see >>>>>>>>>>>>>> output >>>>>>>>>>>>>> below). >>>>>>>>>>>>>> >>>>>>>>>>>>>> 2) The errors that I'm using are described as 'the standard >>>>>>>>>>>>>> error for each >>>>>>>>>>>>>> parameter... [which] is an easy calculation from the covariance >>>>>>>>>>>>>> matrix.' >>>>>>>>>>>>>> Paraphrasing from the author there--I'm guessing this isn't the >>>>>>>>>>>>>> optimal >>>>>>>>>>>>>> input? >>>>>>>>>>>>>> >>>>>>>>>>>>>> 3) I'm not sure it's explicitly stated in the manual, but I'm >>>>>>>>>>>>>> proceeding on >>>>>>>>>>>>>> the >>>>>>>>>>>>>> assumption that you run the multi-model script first and then >>>>>>>>>>>>>> modsel to >>>>>>>>>>>>>> decide >>>>>>>>>>>>>> on the right model for each given residue. A few weeks ago I was >>>>>>>>>>>>>> experimenting >>>>>>>>>>>>>> with this and if I didn't leave the global correlation time as >>>>>>>>>>>>>> fixed the >>>>>>>>>>>>>> computation seemed to take a VERY long time (unclear if it was >>>>>>>>>>>>>> ever going to >>>>>>>>>>>>>> finish). >>>>>>>>>>>>>> >>>>>>>>>>>>>> Also, as a side note, since my peptide is actually in a micelle, >>>>>>>>>>>>>> I'm not >>>>>>>>>>>>>> sure if >>>>>>>>>>>>>> there's anything extra I can do for diffusion tensor and >>>>>>>>>>>>>> correlation time >>>>>>>>>>>>>> type >>>>>>>>>>>>>> stuff. I know some programs (i.e. the Mathematica notebooks by >>>>>>>>>>>>>> Dr. >>>>>>>>>>>>>> Spyracopoulos) read in PDB files for diffusion tensor >>>>>>>>>>>>>> calculations, but I >>>>>>>>>>>>>> suspect it's a bit of a mess when the system is more complicated >>>>>>>>>>>>>> than the >>>>>>>>>>>>>> structure in the PDB file would suggest. >>>>>>>>>>>>>> >>>>>>>>>>>>>> Output: >>>>>>>>>>>>>> >>>>>>>>>>>>>> Latex() >>>>>>>>>>>>>> >>>>>>>>>>>>>> ---------------------------------------------------------------------------------------------------- >>>>>>>>>>>>>> >>>>>>>>>>>>>> relax> pipe.create(pipe_name='results', pipe_type='mf') >>>>>>>>>>>>>> >>>>>>>>>>>>>> relax> results.read(file='results', dir=None) >>>>>>>>>>>>>> Opening the file 'results' for reading. >>>>>>>>>>>>>> Traceback (most recent call last): >>>>>>>>>>>>>> File "/Applications/relax-1.3.1/relax-1.3/relax", line 408, in >>>>>>>>>>>>>> <module> >>>>>>>>>>>>>> Relax() >>>>>>>>>>>>>> File "/Applications/relax-1.3.1/relax-1.3/relax", line 125, in >>>>>>>>>>>>>> __init__ >>>>>>>>>>>>>> self.interpreter.run(self.script_file) >>>>>>>>>>>>>> File >>>>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>>>>>>>>>>>> line 270, >>>>>>>>>>>>>> in >>>>>>>>>>>>>> run >>>>>>>>>>>>>> return run_script(intro=self.__intro_string, local=self.local, >>>>>>>>>>>>>> script_file=script_file, quit=self.__quit_flag, >>>>>>>>>>>>>> show_script=self.__show_script, >>>>>>>>>>>>>> raise_relax_error=self.__raise_relax_error) >>>>>>>>>>>>>> File >>>>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>>>>>>>>>>>> line 531, >>>>>>>>>>>>>> in >>>>>>>>>>>>>> run_script >>>>>>>>>>>>>> return console.interact(intro, local, script_file, quit, >>>>>>>>>>>>>> show_script=show_script, raise_relax_error=raise_relax_error) >>>>>>>>>>>>>> File >>>>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>>>>>>>>>>>> line 427, >>>>>>>>>>>>>> in >>>>>>>>>>>>>> interact_script >>>>>>>>>>>>>> execfile(script_file, local) >>>>>>>>>>>>>> File "latex_mf_table.py", line 220, in <module> >>>>>>>>>>>>>> Latex() >>>>>>>>>>>>>> File "latex_mf_table.py", line 68, in __init__ >>>>>>>>>>>>>> self.table_body() >>>>>>>>>>>>>> File "latex_mf_table.py", line 186, in table_body >>>>>>>>>>>>>> self.file.write("%9.3f & %9.3f & " % (spin.s2, spin.s2_err)) >>>>>>>>>>>>>> AttributeError: 'SpinContainer' object has no attribute 's2_err' >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> Quoting Edward d'Auvergne <[EMAIL PROTECTED]>: >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>>> Hi, >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> Using a new system test, I found one more bug in the script. >>>>>>>>>>>>>>> This has >>>>>>>>>>>>>>> been fixed in the 1.3 repository line. If you haven't used >>>>>>>>>>>>>>> subversion >>>>>>>>>>>>>>> to check out (and update) the 1.3 line, then you can see the >>>>>>>>>>>>>>> changes >>>>>>>>>>>>>>> required in my commit at: >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> https://mail.gna.org/public/relax-commits/2008-10/msg00402.html >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> Just change the line starting with '-' to the line >>>>>>>>>>>>>>> starting with >>>>>>>>>>>>>>> '+'. >>>>>>>>>>>>>>> Oh, it may take a few minutes for the link to be generated. >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> Regards, >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> Edward >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> On Mon, Oct 20, 2008 at 10:12 PM, Edward d'Auvergne >>>>>>>>>>>>>>> <[EMAIL PROTECTED]> wrote: >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> Hi, >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> That's a bug in the sample script. Try adding a ':' character >>>>>>>>>>>>>>>> to the >>>>>>>>>>>>>>>> end of line 171 in your script. I've fixed this in the 1.3 >>>>>>>>>>>>>>>> repository >>>>>>>>>>>>>>>> line and will try to add a system test to the program >>>>>>>>>>>>>>>> to try to >>>>>>>>>>>>>>>> catch >>>>>>>>>>>>>>>> any bugs before you do ;) >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> Cheers, >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> Edward >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> On Mon, Oct 20, 2008 at 9:27 PM, Tyler Reddy <[EMAIL >>>>>>>>>>>>>>>> PROTECTED]> >>>>>>>>>>>>>>>> wrote: >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> I've been trying to use the latex python script on the aic >>>>>>>>>>>>>>>>> results file. >>>>>>>>>>>>>>>>> I get >>>>>>>>>>>>>>>>> the syntax error below. Not sure if I'm doing something wrong >>>>>>>>>>>>>>>>> or if >>>>>>>>>>>>>>>>> there's >>>>>>>>>>>>>>>>> just a small problem with that line of code: >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> Latex() >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> ---------------------------------------------------------------------------------------------------- >>>>>>>>>>>>>>>>> Traceback (most recent call last): >>>>>>>>>>>>>>>>> File "/Applications/relax-1.3.1/relax-1.3/relax", line 408, >>>>>>>>>>>>>>>>> in >>>>>>>>>>>>>>>>> <module> >>>>>>>>>>>>>>>>> Relax() >>>>>>>>>>>>>>>>> File "/Applications/relax-1.3.1/relax-1.3/relax", line 125, >>>>>>>>>>>>>>>>> in >>>>>>>>>>>>>>>>> __init__ >>>>>>>>>>>>>>>>> self.interpreter.run(self.script_file) >>>>>>>>>>>>>>>>> File >>>>>>>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>>>>>>>>>>>>>>> line 270, in >>>>>>>>>>>>>>>>> run >>>>>>>>>>>>>>>>> return run_script(intro=self.__intro_string, >>>>>>>>>>>>>>>>> local=self.local, >>>>>>>>>>>>>>>>> script_file=script_file, quit=self.__quit_flag, >>>>>>>>>>>>>>>>> show_script=self.__show_script, >>>>>>>>>>>>>>>>> raise_relax_error=self.__raise_relax_error) >>>>>>>>>>>>>>>>> File >>>>>>>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>>>>>>>>>>>>>>> line 531, in >>>>>>>>>>>>>>>>> run_script >>>>>>>>>>>>>>>>> return console.interact(intro, local, script_file, quit, >>>>>>>>>>>>>>>>> show_script=show_script, raise_relax_error=raise_relax_error) >>>>>>>>>>>>>>>>> File >>>>>>>>>>>>>>>>> "/Applications/relax-1.3.1/relax-1.3/prompt/interpreter.py", >>>>>>>>>>>>>>>>> line 427, in >>>>>>>>>>>>>>>>> interact_script >>>>>>>>>>>>>>>>> execfile(script_file, local) >>>>>>>>>>>>>>>>> File "latex_mf_table.py", line 171 >>>>>>>>>>>>>>>>> for spin, spin_id in spin_loop(return_id=True) >>>>>>>>>>>>>>>>> SyntaxError: invalid syntax >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> Quoting Edward d'Auvergne <[EMAIL PROTECTED]>: >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> On Mon, Oct 20, 2008 at 5:12 PM, Tyler Reddy <[EMAIL >>>>>>>>>>>>>>>>>> PROTECTED]> >>>>>>>>>>>>>>>>>> wrote: >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> Hello, >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> 1) >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> I have been using the multi model and model selection >>>>>>>>>>>>>>>>>>> scripts in >>>>>>>>>>>>>>>>>>> relax 1.3.2 but >>>>>>>>>>>>>>>>>>> I have trouble displaying the output in a tabulated format. >>>>>>>>>>>>>>>>>>> Both >>>>>>>>>>>>>>>>>>> scripts seem >>>>>>>>>>>>>>>>>>> to produce an xml document with various headers that isn't >>>>>>>>>>>>>>>>>>> easy to >>>>>>>>>>>>>>>>>>> read. It >>>>>>>>>>>>>>>>>>> looks like format='columnar' isn't supported. I wonder what >>>>>>>>>>>>>>>>>>> other >>>>>>>>>>>>>>>>>>> options I >>>>>>>>>>>>>>>>>>> have to look at this data? For some reason, I don't recall >>>>>>>>>>>>>>>>>>> having >>>>>>>>>>>>>>>>>>> this problem >>>>>>>>>>>>>>>>>>> on a Linux machine a few weeks ago (using a Mac OS 10.4 at >>>>>>>>>>>>>>>>>>> the >>>>>>>>>>>>>>>>>>> moment), but >>>>>>>>>>>>>>>>>>> anyways it would be nice to get readable model-free output. >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> The results file is now in XML format and the more readable >>>>>>>>>>>>>>>>>> 'columnar' >>>>>>>>>>>>>>>>>> format has been removed from the 1.3 line. With the change >>>>>>>>>>>>>>>>>> to the new >>>>>>>>>>>>>>>>>> XML results file all the contents of a data pipe, >>>>>>>>>>>>>>>>>> irrespective of what >>>>>>>>>>>>>>>>>> that data is, is packaged. So you can put data into this >>>>>>>>>>>>>>>>>> pipe >>>>>>>>>>>>>>>>>> yourself and it will save that information (for advanced >>>>>>>>>>>>>>>>>> users, >>>>>>>>>>>>>>>>>> complex python objects will need the to_xml() and from_xml() >>>>>>>>>>>>>>>>>> methods >>>>>>>>>>>>>>>>>> to package and unpackage the data). The reason for removing >>>>>>>>>>>>>>>>>> the >>>>>>>>>>>>>>>>>> 'columnar' format was that it was considered too inflexible >>>>>>>>>>>>>>>>>> for the >>>>>>>>>>>>>>>>>> changes occuring in the 1.3 line, it contained duplicate >>>>>>>>>>>>>>>>>> information, >>>>>>>>>>>>>>>>>> had numerical precision issues, and there were alternatives >>>>>>>>>>>>>>>>>> to easily >>>>>>>>>>>>>>>>>> view this data. You can use the value.display() and >>>>>>>>>>>>>>>>>> value.write() >>>>>>>>>>>>>>>>>> user functions to display and save the results for a single >>>>>>>>>>>>>>>>>> parameter. >>>>>>>>>>>>>>>>>> If needed, these user functions could be extended to accept >>>>>>>>>>>>>>>>>> a list of >>>>>>>>>>>>>>>>>> parameters. >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> Then there is the sample_scripts/latex_mf_table.py sample >>>>>>>>>>>>>>>>>> script which >>>>>>>>>>>>>>>>>> will generate a LaTeX table of the model-free results. This >>>>>>>>>>>>>>>>>> file can >>>>>>>>>>>>>>>>>> be copied and modified - this requires learning a bit of >>>>>>>>>>>>>>>>>> python - to >>>>>>>>>>>>>>>>>> format and display the results any way you wish. >>>>>>>>>>>>>>>>>> And finally >>>>>>>>>>>>>>>>>> if >>>>>>>>>>>>>>>>>> anyone really wants to, and has the skills to, they can >>>>>>>>>>>>>>>>>> modify this >>>>>>>>>>>>>>>>>> sample script to recreate a version of the >>>>>>>>>>>>>>>>>> 'columnar' format. >>>>>>>>>>>>>>>>>> This >>>>>>>>>>>>>>>>>> could be added to the relax sample scripts, and if their >>>>>>>>>>>>>>>>>> skills are >>>>>>>>>>>>>>>>>> very advanced, then much code from the 1.2 relax >>>>>>>>>>>>>>>>>> versions can >>>>>>>>>>>>>>>>>> be >>>>>>>>>>>>>>>>>> recycled. >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> 2) >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> The error input for the relaxation rate parameters is >>>>>>>>>>>>>>>>>>> currently my >>>>>>>>>>>>>>>>>>> non-linear >>>>>>>>>>>>>>>>>>> curve fitting standard deviation. I'm not sure if >>>>>>>>>>>>>>>>>>> that means >>>>>>>>>>>>>>>>>>> subsequent >>>>>>>>>>>>>>>>>>> analysis will be completely incorrect? I guess it >>>>>>>>>>>>>>>>>>> depends on >>>>>>>>>>>>>>>>>>> the >>>>>>>>>>>>>>>>>>> comparison of >>>>>>>>>>>>>>>>>>> magnitude between these errors and the type of >>>>>>>>>>>>>>>>>>> error that is >>>>>>>>>>>>>>>>>>> propagated by >>>>>>>>>>>>>>>>>>> relax during its own curve-fitting (which I am unable to do >>>>>>>>>>>>>>>>>>> at the >>>>>>>>>>>>>>>>>>> moment). >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> I'm guessing this is the sum of squared error value (SSE) >>>>>>>>>>>>>>>>>> from the >>>>>>>>>>>>>>>>>> fit. Or is it a regression coefficient or a chi-squared >>>>>>>>>>>>>>>>>> value? Did >>>>>>>>>>>>>>>>>> the fitting use a technique such as bootstrapping or >>>>>>>>>>>>>>>>>> jackknife >>>>>>>>>>>>>>>>>> simulations to estimate the parameter errors via >>>>>>>>>>>>>>>>>> propagation? Or did >>>>>>>>>>>>>>>>>> it use the covariance matrix? If it is the SSE, >>>>>>>>>>>>>>>>>> chi-squared, >>>>>>>>>>>>>>>>>> or >>>>>>>>>>>>>>>>>> regression coefficient then that value cannot be used. This >>>>>>>>>>>>>>>>>> will be >>>>>>>>>>>>>>>>>> wildly wrong and cause massive failure in model selection. >>>>>>>>>>>>>>>>>> It will >>>>>>>>>>>>>>>>>> cause big problems in optimisation, and if you are unlucky >>>>>>>>>>>>>>>>>> and have >>>>>>>>>>>>>>>>>> spaces with long, curved valleys or flat curved spaces >>>>>>>>>>>>>>>>>> leading to the >>>>>>>>>>>>>>>>>> minimum (that's model-free models m5 to m8 in most cases and >>>>>>>>>>>>>>>>>> not so >>>>>>>>>>>>>>>>>> uncommon in model m4) then the minimum can be squeezed and >>>>>>>>>>>>>>>>>> appear in >>>>>>>>>>>>>>>>>> another completely different region in the space. It will >>>>>>>>>>>>>>>>>> likely also >>>>>>>>>>>>>>>>>> cause model failure issues, which although removed by the >>>>>>>>>>>>>>>>>> eliminate() >>>>>>>>>>>>>>>>>> user function, might discount the best solution. I would >>>>>>>>>>>>>>>>>> guess that >>>>>>>>>>>>>>>>>> all of this will have a measurable affect on the final >>>>>>>>>>>>>>>>>> diffusion >>>>>>>>>>>>>>>>>> tensor as well and, if so, this will cause the appearance of >>>>>>>>>>>>>>>>>> artificial motions (my 2007 JBNMR paper at >>>>>>>>>>>>>>>>>> http://dx.doi.org/10.1039/b702202f explains these problems >>>>>>>>>>>>>>>>>> in detail). >>>>>>>>>>>>>>>>>> If one is not careful with the errors and they are >>>>>>>>>>>>>>>>>> significantly off, >>>>>>>>>>>>>>>>>> then the result is that the results may not be real. So I >>>>>>>>>>>>>>>>>> would only >>>>>>>>>>>>>>>>>> use the error if it comes from an established error >>>>>>>>>>>>>>>>>> propagation >>>>>>>>>>>>>>>>>> technique (i.e. from data to parameter error propagation). >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> Regards, >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> 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 >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>> _______________________________________________ >>>>>>>>>>>> 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 >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>> _______________________________________________ >>>>>>>>>>> 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 >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>> _______________________________________________ >>>>>>>>>> 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 >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>> _______________________________________________ >>>>>>>>> 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 >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> _______________________________________________ >>>>>>>> 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 >>>>>>>> >>>>>>>> >>>>>>>> >>>>>>> >>>>>>> >>>>>>> >>>>>> >>>>>> >>>>> >>>> >>>> >>>> >>>> >>> >>> _______________________________________________ >>> 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 >>> >> >> >> >> >> _______________________________________________ >> 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 >> > _______________________________________________ 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
