Unfortunately my scripts are archived on my personal laptop which I don't with me here at work. It may involve using certain relax functions (not user functions) located in 'self.relax.generic' or 'self.relax.specific'. Most likely you will need 'self.relax.specific.model_free.model_statistics()'. I hope this helps.
Regards, Edward On 6/25/07, Douglas Kojetin <[EMAIL PROTECTED]> wrote: > Hi Edward, > > Once I figure out how to print the AIC and k values, I will send them > along. If you have a script example of this, it will save me some > time [I've been working on this for an hour or so now without any luck]. > > Doug > > > On Jun 25, 2007, at 9:01 AM, Edward d'Auvergne wrote: > > > Hi, > > > > Would you be able to print the AIC and k values as well? k is the > > number of parameters in the model. The places where the chi-squared > > value increases rather than decreases is because of a collapse in > > model complexity. If you plot the chi2, AIC, and k values verses > > iteration number, like I did in my thesis in figures 7.3 and 7.4 > > (http://eprints.infodiv.unimelb.edu.au/archive/00002799/), you'll see > > what is happening there. The plots should help in figuring out > > exactly what is happening. > > > > Regards, > > > > Edward > > > > > > On 6/25/07, Douglas Kojetin <[EMAIL PROTECTED]> wrote: > >> Update: I figured out the problem. I needed to use the 'opt' > >> directory for the results.read() call, not 'aic': > >> > >> #--start of GOOD code > >> import glob > >> runs = glob.glob('prolate/round_*') > >> > >> # Loop over the runs. > >> for name in runs: > >> print name > >> run.create(name, 'mf') > >> results.read(run=name, file='results', dir=name+'/opt') > >> chisq=self.relax.data.chi2[name] > >> print "%s: %1.10f" % (name, chisq) > >> #--end > >> > >> Here is the list of chi2 values. I used 30 decimal points for the > >> chi2 values -- let me know if you would like something different. > >> > >> """ > >> prolate/round_1: 785.330531871414336819725576788187 > >> prolate/round_2: 786.656854782415166482678614556789 > >> prolate/round_3: 784.104495289329975094005931168795 > >> prolate/round_4: 783.543316702498373160779010504484 > >> prolate/round_5: 786.500523476859029869956430047750 > >> prolate/round_6: 784.433290432082458210061304271221 > >> prolate/round_7: 786.264734828735640803643036633730 > >> prolate/round_8: 785.887140331052023611846379935741 > >> prolate/round_9: 785.887140331170371609914582222700 > >> prolate/round_10: 785.887140331282466831908095628023 > >> prolate/round_11: 785.887140331283262639772146940231 > >> prolate/round_12: 785.887140331282807892421260476112 > >> prolate/round_13: 785.887140331283376326609868556261 > >> prolate/round_14: 785.887140331282921579258982092142 > >> prolate/round_15: 785.887140331282353145070374011993 > >> prolate/round_16: 785.887140331283262639772146940231 > >> prolate/round_17: 785.887140331052364672359544783831 > >> prolate/round_18: 785.887140331284172134473919868469 > >> prolate/round_19: 785.887140331283262639772146940231 > >> prolate/round_20: 785.887140331282694205583538860083 > >> prolate/round_21: 785.887140331284967942337971180677 > >> prolate/round_22: 785.887140331337491261365357786417 > >> prolate/round_23: 785.887140331283944760798476636410 > >> prolate/round_24: 785.887140331283376326609868556261 > >> prolate/round_25: 785.887140331282921579258982092142 > >> prolate/round_26: 785.887140331282353145070374011993 > >> prolate/round_27: 785.887140331283262639772146940231 > >> prolate/round_28: 785.887140331052364672359544783831 > >> prolate/round_29: 785.887140331284172134473919868469 > >> prolate/round_30: 785.887140331283262639772146940231 > >> prolate/round_31: 785.887140331282694205583538860083 > >> """ > >> > >> > >> On Jun 25, 2007, at 3:10 AM, Edward d'Auvergne wrote: > >> > >> > On 6/25/07, Douglas Kojetin <[EMAIL PROTECTED]> wrote: > >> >> Hi Edward, > >> >> > >> >> I'm trying to write a script to calculate the chisq values for > >> each > >> >> of the prolate rounds, but I'm having some trouble as I'm not 100% > >> >> familiar with the relax subroutines. > >> > > >> > Your code is almost there. I think I know where the script failed > >> > though. > >> > > >> > > >> >> #--start > >> >> import glob > >> >> runs = glob.glob('prolate/round_*') > >> >> > >> >> # Loop over the runs. > >> >> for name in runs: > >> >> name=name+'/aic' > >> >> run.create(name, 'mf') > >> >> results.read(name) > >> > > >> > This should all be ok. > >> > > >> >> chi2=self.relax.data.chi2[run] > >> > > >> > Here the 'run' variable should be replaced by 'name'. > >> > > >> > > >> >> print "%s: %1.20f" % (name, chi2) > >> >> > >> >> #--end > >> > > >> > This should also work. > >> > > >> > > >> >> But this does not seem to work. Can someone help me with the > >> proper > >> >> code to extract chisq values from multiple runs? > >> > > >> > If the script fails with the fix, would you be able to attach a > >> print > >> > out of the error message to help in solving where the script > >> failed? > >> > > >> > Cheers, > >> > > >> > Edward > >> > >> > > _______________________________________________ relax (http://nmr-relax.com) This is the relax-users mailing list [email protected] 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
