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
