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