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 <douglas.kojetin@xxxxxxxxx> 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@xxxxxxx 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