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
