Hi Edward. B14 is no longer in MODEL_LIST_NUMERIC_CPMG.
And I printed out the powers from the target function, and the relax_disp.plot_curves interpolate with odd numbers. So, ... bum bum. But I am sure, that an even ncyc number becomes handy! Best Troels 2014-05-04 16:42 GMT+02:00 Edward d'Auvergne <[email protected]>: > Hi, > > The commit r22937 was rather your bug fix > (http://article.gmane.org/gmane.science.nmr.relax.scm/20678). If you > revert this, do you still see the problem? Maybe this fix is why you > can no longer reproduce the bug ;) > > The relax_disp.cpmg_frq to relax_disp.cpmg_setup user function change > is r22943 (http://article.gmane.org/gmane.science.nmr.relax.scm/20684). > I think such a change should be performed now rather than later. > This is because scripts are allowed to break between minor version > numbers, i.e. between 3.1.x to 3.2.x relax versions. But scripts and > the relax API should not break for a given minor version number, i.e. > all 3.2.x releases should be compatible. Then I can release relax > 3.2.0 with the large specific API changes, code clean ups, the B14 > model, and all of the recent bugfixes. > > Regards, > > Edward > > > > On 4 May 2014 16:32, Troels Emtekær Linnet <[email protected]> wrote: >> Yeah, that is probably best. >> >> It will break all current scripts at people places. >> >> Can you "store" the change for later user? >> >> Best >> Troels >> >> 2014-05-04 15:21 GMT+02:00 Edward d'Auvergne <[email protected]>: >>> Hmmm. I wonder what happened there. I've now renamed the user >>> function (http://article.gmane.org/gmane.science.nmr.relax.scm/20684). >>> This will nevertheless be useful if we wish to advance the numerical >>> models in relax. Do you think you should revert r22937 then? >>> >>> http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/data.py?r1=22937&r2=22936&pathrev=22937 >>> >>> Regards, >>> >>> Edward >>> >>> >>> On 4 May 2014 12:48, Troels Emtekær Linnet <[email protected]> wrote: >>>> Hm. >>>> >>>> Now I cant reproduce the bug? >>>> >>>> An odd number of NCYC, gives fine interpolated graphs. >>>> >>>> Hm... >>>> >>>> 2014-05-04 12:24 GMT+02:00 Troels Emtekær Linnet <[email protected]>: >>>>> Sound good with a flag, default to True. >>>>> >>>>> That means less code interruption. :-) >>>>> >>>>> >>>>> Best >>>>> Troels >>>>> >>>>> 2014-05-04 12:12 GMT+02:00 Edward d'Auvergne <[email protected]>: >>>>>> I might try implementing this user function change, and store the >>>>>> cdp.ncyc_even flag. Then you could use it for the interpolation. >>>>>> >>>>>> Regards, >>>>>> >>>>>> Edward >>>>>> >>>>>> >>>>>> On 4 May 2014 11:59, Edward d'Auvergne <[email protected]> wrote: >>>>>>> The defaults for a relax_disp.cpmg_setup could be: >>>>>>> >>>>>>> relax_disp.cpmg_setup(spectrum_id=None, cpmg_frq=None, ncyc_even=True) >>>>>>> >>>>>>> This can then be expanded in the future for special CPMG dispersion >>>>>>> experiment types (CW decoupling vs. pi pulses, etc.) where the numeric >>>>>>> model would require changes. >>>>>>> >>>>>>> Regards, >>>>>>> >>>>>>> Edward >>>>>>> >>>>>>> >>>>>>> >>>>>>> On 4 May 2014 11:53, Edward d'Auvergne <[email protected]> wrote: >>>>>>>> Sorry, that was a bad typo, it should be Flemming Hansen's dispersion >>>>>>>> pulse sequence! >>>>>>>> >>>>>>>> On 4 May 2014 11:52, Edward d'Auvergne <[email protected]> wrote: >>>>>>>>> Hi, >>>>>>>>> >>>>>>>>> It depends on the pulse sequence. Here is one I found written by >>>>>>>>> Flemming Hanser where you can use odd numbers: >>>>>>>>> >>>>>>>>> http://nmrwiki.org/psdb/kaylab/vnmrsys/psglib/CaHD_cpmg_GLY_dfh_600_v1.c >>>>>>>>> >>>>>>>>> Look for the comment: >>>>>>>>> >>>>>>>>> "ncyc can be either even or odd :)" >>>>>>>>> >>>>>>>>> Such sequences are probably in the minority though. Anyway, maybe we >>>>>>>>> need a new user function. It would be good to have a series of user >>>>>>>>> functions for specifying the experimental information. We already >>>>>>>>> have that with: >>>>>>>>> >>>>>>>>> spectrometer.frequency >>>>>>>>> relax_disp.exp_type >>>>>>>>> relax_disp.relax_time >>>>>>>>> relax_disp.cpmg_frq >>>>>>>>> >>>>>>>>> So keeping along these lines, maybe we need to have a >>>>>>>>> relax_disp.cpmg_even_ncyc user function? Or we rename >>>>>>>>> relax_disp.cpmg_frq to relax_disp.cpmg_setup and have that user >>>>>>>>> function reserved for all CPMG pulse sequence info? What do you >>>>>>>>> think? Renaming user functions does require a relax minor version >>>>>>>>> number change though, so introducing it before relax 3.2.0 is a good >>>>>>>>> idea. >>>>>>>>> >>>>>>>>> Regards, >>>>>>>>> >>>>>>>>> Edward >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> On 4 May 2014 11:24, Troels Emtekær Linnet <[email protected]> >>>>>>>>> wrote: >>>>>>>>>> Hi Edward. >>>>>>>>>> >>>>>>>>>> The number of CPMG blocks has to be an even number. >>>>>>>>>> >>>>>>>>>> I remember this clearly, since I once did an CPMG experiment, with >>>>>>>>>> some ncycs equal 4, 10, 15, 20, 25, ... >>>>>>>>>> >>>>>>>>>> And the intensities for all eksperiments with odd NCYC number was >>>>>>>>>> horrible. >>>>>>>>>> >>>>>>>>>> Kaare told me, that ncycs always has to be even. >>>>>>>>>> That was something that Mikael Akke also have insisted on. >>>>>>>>>> >>>>>>>>>> But that day, I could not easily find it in the literature, so I left >>>>>>>>>> it and accepted just another fact of NMR. >>>>>>>>>> >>>>>>>>>> And when I did the interpolated graphs with an odd-number of NCYC, >>>>>>>>>> that looked weirdo. >>>>>>>>>> Sig-saw all over the place. >>>>>>>>>> >>>>>>>>>> I actually think it could be a input check in relax, warning the user >>>>>>>>>> if the number of CPMG blocks are not equal? >>>>>>>>>> >>>>>>>>>> And, I would be very happy to find it in the literature. :-) >>>>>>>>>> Have you ever come around this? >>>>>>>>>> >>>>>>>>>> Best >>>>>>>>>> Troels >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> 2014-05-04 11:06 GMT+02:00 Edward d Auvergne >>>>>>>>>> <[email protected]>: >>>>>>>>>>> Follow-up Comment #2, bug #22008 (project relax): >>>>>>>>>>> >>>>>>>>>>> If this is a restriction of only the B14 analytic CPMG model >>>>>>>>>>> (http://wiki.nmr-relax.com/B14), it would be best if only the B14 >>>>>>>>>>> is affected. >>>>>>>>>>> There is no need to restrict the numeric models based on the >>>>>>>>>>> artificial >>>>>>>>>>> limitation of an unrelated model. Maybe the best solution would be >>>>>>>>>>> to check >>>>>>>>>>> if the model is B14, and if so skip odd interpolation points? >>>>>>>>>>> >>>>>>>>>>> _______________________________________________________ >>>>>>>>>>> >>>>>>>>>>> Reply to this item at: >>>>>>>>>>> >>>>>>>>>>> <http://gna.org/bugs/?22008> >>>>>>>>>>> >>>>>>>>>>> _______________________________________________ >>>>>>>>>>> Message sent via/by Gna! >>>>>>>>>>> http://gna.org/ >>>>>>>>>>> _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel 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-devel
