Hi Edward. The issue you are rising, is then only a front-end problem.
I would be the information present in either: help(relax_disp.select_model) or in the GUI. I think in: "relax_disp.select_mode" it should stay as it is, giving all the flexibility for scripting, but in the GUI, it could be eliminated. For the auto_analysis, we can make a check of self.models, and replace models with the fit_r1 or 'No Rex' depending on selected models. Best Troels 2014-08-18 10:52 GMT+02:00 Edward d'Auvergne <[email protected]>: > Hi Troels, > > Pity I couldn't see this early to discuss it. But the > MODEL_NOREX_R1RHO model should be merged into MODEL_NOREX. We can > make the decision for the user if on or off-resonance is handled. > This again is for the future support of off-resonance effects in the > CPMG experiments. Part of the relax design is to minimise what is > presented to the user. If they select the 'No Rex' model, then this > model should work for on-resonance and off-resonance R1rho data, as > well as CPMG data, without them having to think about it. We are > fully capable of handling this in the backend for the user. > > 'No Rex' is simple for a user to understand as it means no chemical > exchange. Having multiple 'No Rex' models will be confusing. > Allowing R1 to be optimised via another 'No Rex' model could be > useful. Though again we can handle this in the backend - if no R1 > data is present, we present a warning "No R1 data has been loaded, > optimising this as a parameter of the model" and then just optimise it > for them. The backend would just have a few different target > functions for the same model. The simpler we make the interface for > the user, without taking away any functionality, the more powerful the > software will become. > > Cheers, > > Edward > > > On 4 August 2014 19:22, <[email protected]> wrote: >> Author: tlinnet >> Date: Mon Aug 4 19:22:04 2014 >> New Revision: 24942 >> >> URL: http://svn.gna.org/viewcvs/relax?rev=24942&view=rev >> Log: >> Added 2 new models, MODEL_NOREX_R1RHO and MODEL_NOREX_R1RHO_FIT_R1. >> >> The "NOREX" model is not covering R1rho models. >> The target function for "NOREX" is calculated as: >> back_calc = R20 >> >> R20 is for R1hro models equivalent to R1rho prime (R1rho'), which for >> example in the model of DPL94 would mean: >> R1rho = R1rho' >> >> But for the "NOREX" case, the return should be >> R1rho = R1 * cos^2(theta) + (R1rho' + 0) * sin^2(theta) >> >> This affects all off-resonance model calculations. >> >> These two target functions will be implemented. >> >> bug #22440(https://gna.org/bugs/?22440): The "NOREX" model is not covering >> R1rho models. >> sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation >> rate for the off-resonance R1rho relaxation dispersion models. >> >> Modified: >> branches/R1_fitting/specific_analyses/relax_disp/variables.py >> >> Modified: branches/R1_fitting/specific_analyses/relax_disp/variables.py >> URL: >> http://svn.gna.org/viewcvs/relax/branches/R1_fitting/specific_analyses/relax_disp/variables.py?rev=24942&r1=24941&r2=24942&view=diff >> ============================================================================== >> --- branches/R1_fitting/specific_analyses/relax_disp/variables.py >> (original) >> +++ branches/R1_fitting/specific_analyses/relax_disp/variables.py Mon >> Aug 4 19:22:04 2014 >> @@ -64,6 +64,14 @@ >> MODEL_DESC_NOREX = "The model for no chemical exchange relaxation." >> MODEL_PARAMS_NOREX = ['r2'] >> >> +MODEL_NOREX_R1RHO = "No_Rex_R1rho_off_res" >> +MODEL_DESC_NOREX_R1RHO = "The model for no chemical exchange relaxation, >> for R1rho off resonance models." >> +MODEL_PARAMS_NOREX_R1RHO = ['r2'] >> + >> +MODEL_NOREX_R1RHO_FIT_R1 = "%s_fit_r1"%MODEL_NOREX_R1RHO >> +MODEL_DESC_NOREX_R1RHO_FIT_R1 = "The model for no chemical exchange >> relaxation, for R1rho off resonance models, where R1 is fitted." >> +MODEL_PARAMS_NOREX_R1RHO_FIT_R1 = ['r1_fit', 'r2'] >> + >> MODEL_LM63 = 'LM63' >> MODEL_DESC_LM63 = "The Luz and Meiboom (1963) 2-site fast exchange model >> for SQ-CPMG experiments." >> MODEL_PARAMS_LM63 = ['r2', 'phi_ex', 'kex'] >> @@ -196,16 +204,16 @@ >> MODEL_LIST_CPMG_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_LM63, >> MODEL_LM63_3SITE, MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99, MODEL_TSMFK01, >> MODEL_B14, MODEL_B14_FULL, MODEL_NS_CPMG_2SITE_3D, >> MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_STAR, >> MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_CPMG_2SITE_EXPANDED] >> """The list of the R2eff model together with all dispersion models >> specifically for CPMG-type experiments.""" >> >> -MODEL_LIST_R1RHO = [MODEL_NOREX, MODEL_M61, MODEL_M61B, MODEL_DPL94, >> MODEL_DPL94_FIT_R1, MODEL_TP02, MODEL_TAP03, MODEL_MP05, >> MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR] >> +MODEL_LIST_R1RHO = [MODEL_NOREX, MODEL_NOREX_R1RHO, >> MODEL_NOREX_R1RHO_FIT_R1, MODEL_M61, MODEL_M61B, MODEL_DPL94, >> MODEL_DPL94_FIT_R1, MODEL_TP02, MODEL_TAP03, MODEL_MP05, >> MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR] >> """The list of all dispersion models specifically for R1rho-type >> experiments (excluding the R2eff model).""" >> >> -MODEL_LIST_R1RHO_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_M61, MODEL_M61B, >> MODEL_DPL94, MODEL_DPL94_FIT_R1, MODEL_TP02, MODEL_TAP03, MODEL_MP05, >> MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR] >> +MODEL_LIST_R1RHO_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_NOREX_R1RHO, >> MODEL_NOREX_R1RHO_FIT_R1, MODEL_M61, MODEL_M61B, MODEL_DPL94, >> MODEL_DPL94_FIT_R1, MODEL_TP02, MODEL_TAP03, MODEL_MP05, >> MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR] >> """The list of the R2eff model together with all dispersion models >> specifically for R1rho-type experiments.""" >> >> -MODEL_LIST_R1RHO_W_R1 = [MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MP05, >> MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR] >> +MODEL_LIST_R1RHO_W_R1 = [MODEL_NOREX_R1RHO, MODEL_DPL94, MODEL_TP02, >> MODEL_TAP03, MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, >> MODEL_NS_R1RHO_3SITE_LINEAR] >> """The list of all dispersion models specifically for R1rho-type >> experiments which use R1 in their equations.""" >> >> -MODEL_LIST_R1RHO_FIT_R1 = [MODEL_DPL94_FIT_R1] >> +MODEL_LIST_R1RHO_FIT_R1 = [MODEL_NOREX_R1RHO_FIT_R1, MODEL_DPL94_FIT_R1] >> """The list of all dispersion models specifically for R1rho-type >> experiments which fit R1 in their equations.""" >> >> MODEL_LIST_MQ_CPMG = [MODEL_NOREX, MODEL_MMQ_CR72, MODEL_NS_MMQ_2SITE, >> MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR] >> @@ -245,6 +253,8 @@ >> MODEL_DESC = { >> MODEL_R2EFF: MODEL_DESC_R2EFF, >> MODEL_NOREX: MODEL_DESC_NOREX, >> + MODEL_NOREX_R1RHO: MODEL_DESC_NOREX_R1RHO, >> + MODEL_NOREX_R1RHO_FIT_R1: MODEL_DESC_NOREX_R1RHO_FIT_R1, >> MODEL_LM63: MODEL_DESC_LM63, >> MODEL_LM63_3SITE: MODEL_DESC_LM63_3SITE, >> MODEL_CR72: MODEL_DESC_CR72, >> @@ -278,6 +288,8 @@ >> MODEL_PARAMS = { >> MODEL_R2EFF: MODEL_PARAMS_R2EFF, >> MODEL_NOREX: MODEL_PARAMS_NOREX, >> + MODEL_NOREX_R1RHO: MODEL_PARAMS_NOREX_R1RHO, >> + MODEL_NOREX_R1RHO_FIT_R1: MODEL_PARAMS_NOREX_R1RHO_FIT_R1, >> MODEL_LM63: MODEL_PARAMS_LM63, >> MODEL_LM63_3SITE: MODEL_PARAMS_LM63_3SITE, >> MODEL_CR72: MODEL_PARAMS_CR72, >> >> >> _______________________________________________ >> relax (http://www.nmr-relax.com) >> >> This is the relax-commits 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-commits > > _______________________________________________ > 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 _______________________________________________ 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
