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
