Hi, Sorry, that relax_data_store was 1.3 line specific and I forgot to change that for the 1.2 line. The repository code should now have that fixed.
Cheers, Edward On 6/25/07, Douglas Kojetin <[EMAIL PROTECTED]> wrote: > Hello, > > Here is the error reported by the modified full_analysis.py script > (named n.py in the below Traceback): > > #--start > ------------------------------------------------------------------------ > ---------------------------- > Traceback (most recent call last): > File "/home/dkojetin/bin/relax", line 454, in ? > Relax() > File "/home/dkojetin/bin/relax", line 166, in __init__ > self.interpreter.run() > File "/opt/relax/1.2/prompt/interpreter.py", line 213, in run > run_script(intro=self.relax.intro_string, local=self.local, > script_file=self.relax.script_file, quit=1) > File "/opt/relax/1.2/prompt/interpreter.py", line 388, in run_script > console.interact(intro, local, script_file, quit) > File "/opt/relax/1.2/prompt/interpreter.py", line 340, in > interact_script > execfile(script_file, local) > File "n.py", line 577, in ? > Main(self.relax) > File "n.py", line 229, in __init__ > self.load_tensor() > File "n.py", line 498, in load_tensor > if relax_data_store.has_key('previous'): > NameError: global name 'relax_data_store' is not defined > > #--end > > Thanks, > Doug > > > On Jun 25, 2007, at 4:42 AM, Edward d'Auvergne wrote: > > Hi, > > > > I've just made modifications to the 1.2 and 1.3 repository lines to > > hopefully fix this problem. Could you try again to see if the script > > works this time? > > > > Cheers, > > > > Edward > > > > > > On 6/25/07, Douglas Kojetin <[EMAIL PROTECTED]> wrote: > >> Hi Edward, > >> > >> I gave the new script a try, setting CONV_LOOP = 1, but it reported > >> an error after optimizing the first round: > >> > >> """ > >> Convergence: > >> [ No ] > >> > >> relax> run.create(run='previous', run_type='mf') > >> RelaxError: The run 'previous' already exists. > >> """ > >> > >> If you have any suggestions for changes to the script, send them my > >> way and I'll give it a try. > >> > >> Doug > >> > >> > >> > >> On Jun 24, 2007, at 11:47 AM, Edward d'Auvergne wrote: > >> > >> > Hi, > >> > > >> > The simplest way to do this would be to use a while loop using a > >> > modified version of the convergence() function which returns 1 or 0 > >> > depending on whether the results have converged (exactly like your > >> > suggestion). I have added this looping ability to the > >> > full_analysis.py script in the relax repository (to both the 1.2 > >> and > >> > 1.3 lines). This is not activated by default though and the > >> scripts > >> > in the repository are significantly different from that in the > >> relax > >> > 1.2.10 version (all the variables which should be modified by > >> the user > >> > have been shifted to the top of the script). Would you be able to > >> > test if this automatic looping over all rounds of optimisation > >> until > >> > convergence actually works? There could possibly be bugs lurking > >> > there. Thanks. > >> > > >> > The problem that you encountered with the calling of the __init__() > >> > function is because this function should not be called. Using that > >> > type of approach, the looping should have been outside of the Main > >> > class to work. > >> > > >> > Cheers, > >> > > >> > Edward > >> > > >> > > >> > On 6/16/07, Douglas Kojetin <[EMAIL PROTECTED]> wrote: > >> >> Hi All, > >> >> > >> >> Is it possible to edit full_analysis.py so the optimization of > >> MII to > >> >> MV (self.round > 0) is done automatically by looping until > >> >> convergence? > >> > > >> > Do you mean that the script will automatically > >> > > >> > > >> >> I tried to do this by modifying the following in > >> >> convergence() [near the end]: > >> >> > >> >> """ > >> >> # Final print out. > >> >> ################## > >> >> > >> >> print "\nConvergence:" > >> >> if chi2_converged and models_converged and > >> params_converged: > >> >> print " [ Yes ]" > >> >> return 1 > >> >> else: > >> >> print " [ No ]" > >> >> return 0 > >> >> """ > >> >> > >> >> then modifying __init__(), at the end of the "elif DIFF_MODEL == > >> >> 'sphere' or DIFF_MODEL == 'prolate' or DIFF_MODEL == 'oblate' or > >> >> DIFF_MODEL == 'ellipsoid':" statement: > >> >> > >> >> """ > >> >> # Test for convergence. > >> >> test=self.convergence(run=name) > >> >> > >> >> if test == 0: > >> >> __init__(self.relax) > >> >> #Main(self.relax) > >> >> """ > >> >> > >> >> but it did not work properly. I think the problem has > >> something to > >> >> do with the call to __init__() or Main(). I'll see if I can > >> dig up > >> >> the error reported by relax. > >> >> > >> >> Thanks, > >> >> Doug > >> >> > >> >> _______________________________________________ > >> >> 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