Hi Edward. I think I in the start tried following this path.
But I realised with all the "R1 fit" models, that the very important, relax_disp.select_model(model) setup all information for this model. As this was also a new model implementation, I also wanted the flexibility to be able to select the desired model, and be able to compare. I would suggest that this functionality is not digged further down the code, before more experience is collected. Best Troels 2014-08-20 16:22 GMT+02:00 Edward d'Auvergne <[email protected]>: > Hi, > > What would be even more powerful would be to shift this functionality > even deeper down and merging the 'No Rex' and 'No Rex R1rho off res' > models into one, just as the 'R2eff' model covers both the exponential > curve-fitting via minimisation and the two-point approximation by > calculation. Rather than switching the model name for the user, the > target function can be switched. The 'No Rex R1 fit' model could then > be created (by simply renaming 'No Rex R1rho off res R1 fit') and this > would then eventually handle CPMG data as well. > > The reason for this is simple. In the future, certain interested > parties (you probably know who) plans on developing a combined CPMG > and R1rho model and on analysing this data together. This will need a > 'No Rex' model for statistical comparisons. The splitting of 'No Rex' > into two models as is currently coded is incompatible with this. A > 'No Rex' model which has a loop over experiment types "for ei in > range(self.NE):" switching to the different functionality would be a > better solution. > > Regards, > > Edward > > > On 20 August 2014 16:09, <[email protected]> wrote: >> Author: tlinnet >> Date: Wed Aug 20 16:09:40 2014 >> New Revision: 25100 >> >> URL: http://svn.gna.org/viewcvs/relax?rev=25100&view=rev >> Log: >> Made the GUI selection of models for relaxation dispersion more simple. >> >> After the implementation of a function which will translate the models, the >> 'No Rex' model will be converted to the 'No Rex' model for R1rho >> off-resonance. >> >> Also the corresponding 'R1 fit' model will be chosen istead, if R1 data has >> not been loaded. >> >> This makes the model selection easier in the GUI interface. >> >> Modified: >> trunk/gui/analyses/auto_relax_disp.py >> >> Modified: trunk/gui/analyses/auto_relax_disp.py >> URL: >> http://svn.gna.org/viewcvs/relax/trunk/gui/analyses/auto_relax_disp.py?rev=25100&r1=25099&r2=25100&view=diff >> ============================================================================== >> --- trunk/gui/analyses/auto_relax_disp.py (original) >> +++ trunk/gui/analyses/auto_relax_disp.py Wed Aug 20 16:09:40 2014 >> @@ -715,8 +715,8 @@ >> MODEL_R2EFF, >> None, >> MODEL_NOREX, >> - MODEL_NOREX_R1RHO, >> - MODEL_NOREX_R1RHO_FIT_R1, >> +# MODEL_NOREX_R1RHO, >> +# MODEL_NOREX_R1RHO_FIT_R1, >> None, >> MODEL_LM63, >> MODEL_LM63_3SITE, >> @@ -735,15 +735,15 @@ >> MODEL_M61, >> MODEL_M61B, >> MODEL_DPL94, >> - MODEL_DPL94_FIT_R1, >> +# MODEL_DPL94_FIT_R1, >> MODEL_TP02, >> - MODEL_TP02_FIT_R1, >> +# MODEL_TP02_FIT_R1, >> MODEL_TAP03, >> - MODEL_TAP03_FIT_R1, >> +# MODEL_TAP03_FIT_R1, >> MODEL_MP05, >> - MODEL_MP05_FIT_R1, >> +# MODEL_MP05_FIT_R1, >> MODEL_NS_R1RHO_2SITE, >> - MODEL_NS_R1RHO_2SITE_FIT_R1, >> +# MODEL_NS_R1RHO_2SITE_FIT_R1, >> MODEL_NS_R1RHO_3SITE_LINEAR, >> MODEL_NS_R1RHO_3SITE, >> None, >> @@ -756,8 +756,8 @@ >> "{%s/%s, %s}" % (r2eff, r1rho, i0), >> None, >> "{%s, ...}" % (r2), >> - "{%s, ...}" % (r2), >> - "{%s, %s, ...}" % (r1, r2), >> +# "{%s, ...}" % (r2), >> +# "{%s, %s, ...}" % (r1, r2), >> None, >> "{%s, ..., %s, %s}" % (r2, phi_ex, kex), >> "{%s, ..., %s, kB, %s, kC}" % (r2, phi_exB, phi_exC), >> @@ -776,15 +776,15 @@ >> "{%s, ..., %s, %s}" % (r1rho_prime, phi_ex, kex), >> "{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex), >> "{%s, ..., %s, %s}" % (r1rho_prime, phi_ex, kex), >> - "{%s, %s, ..., %s, %s}" % (r1, r1rho_prime, phi_ex, kex), >> +# "{%s, %s, ..., %s, %s}" % (r1, r1rho_prime, phi_ex, kex), >> "{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex), >> - "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex), >> +# "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex), >> "{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex), >> - "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex), >> +# "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex), >> "{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex), >> - "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex), >> +# "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex), >> "{%s, ..., pA, %s, %s}" % (r1rho_prime, dw, kex), >> - "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex), >> +# "{%s, %s, ..., pA, %s, %s}" % (r1, r1rho_prime, dw, kex), >> "{%s, ..., pA, %s, %s, pB, %s, %s}" % (r1rho_prime, dw_AB, kAB, >> dw_BC, kBC), >> "{%s, ..., pA, %s, %s, pB, %s, %s, %s}" % (r1rho_prime, dw_AB, kAB, >> dw_BC, kBC, kAC), >> None, >> @@ -797,8 +797,8 @@ >> "The base model for determining the %s/%s values and errors for all >> other models." % (r2eff, r1rho), >> None, >> "The model for no chemical exchange relaxation.", >> - "The model for no chemical exchange being present, for >> off-resonance R1rho-type experiments. R1rho = R1 * cos(theta)^2 + >> r1rho_prime * sin(theta)^2.", >> - "The model for no chemical exchange being present, for >> off-resonance R1rho-type experiments whereby R1 is fit. R1rho = R1 * >> cos(theta)^2 + r1rho_prime * sin(theta)^2.", >> +# "The model for no chemical exchange being present, for >> off-resonance R1rho-type experiments. R1rho = R1 * cos(theta)^2 + >> r1rho_prime * sin(theta)^2.", >> +# "The model for no chemical exchange being present, for >> off-resonance R1rho-type experiments whereby R1 is fit. R1rho = R1 * >> cos(theta)^2 + r1rho_prime * sin(theta)^2.", >> None, >> "The original Luz and Meiboom (1963) 2-site fast exchange >> equation.", >> "The original Luz and Meiboom (1963) 3-site fast exchange >> equation.", >> @@ -817,15 +817,15 @@ >> "The Meiboom (1961) 2-site fast exchange equation.", >> "The Meiboom (1961) 2-site equation for all time scales with pA >> >> pB.", >> "The Davis, Perlman and London (1994) 2-site fast exchange >> equation.", >> - "The Davis, Perlman and London (1994) 2-site fast exchange >> equation, whereby R1 is fit.", >> +# "The Davis, Perlman and London (1994) 2-site fast exchange >> equation, whereby R1 is fit.", >> "The Trott and Palmer (2002) 2-site equation for all time scales.", >> - "The Trott and Palmer (2002) 2-site equation for all time scales, >> whereby R1 is fit.", >> +# "The Trott and Palmer (2002) 2-site equation for all time scales, >> whereby R1 is fit.", >> "The Trott, Abergel and Palmer (2003) off-resonance 2-site equation >> for all time scales.", >> - "The Trott, Abergel and Palmer (2003) off-resonance 2-site equation >> for all time scales, whereby R1 is fit.", >> +# "The Trott, Abergel and Palmer (2003) off-resonance 2-site >> equation for all time scales, whereby R1 is fit.", >> "The Miloushev and Palmer (2005) off-resonance 2-site equation for >> all time scales.", >> - "The Miloushev and Palmer (2005) off-resonance 2-site equation for >> all time scales, whereby R1 is fit.", >> +# "The Miloushev and Palmer (2005) off-resonance 2-site equation for >> all time scales, whereby R1 is fit.", >> "The 2-site numerical solution using 3D magnetisation vectors.", >> - "The 2-site numerical solution using 3D magnetisation vectors, >> whereby R1 is fit.", >> +# "The 2-site numerical solution using 3D magnetisation vectors, >> whereby R1 is fit.", >> "The 3-site linearised numerical solution using 3D magnetisation >> vectors.", >> "The 3-site numerical solution using 3D magnetisation vectors.", >> None, >> >> >> _______________________________________________ >> 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
