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
