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
