Hi Troels, See line 1238 of the target_functions/relax_disp.py file and lib/dispersion/mmq_cr72.py for how to obtain even more speed ;) Especially when clustering is involved.
Regards, Edward On 5 May 2014 20:18, <[email protected]> wrote: > Author: tlinnet > Date: Mon May 5 20:18:55 2014 > New Revision: 22984 > > URL: http://svn.gna.org/viewcvs/relax?rev=22984&view=rev > Log: > Replaced keg with relax parameter normal use of k_BA. > > sr #3154: (https://gna.org/support/?3154) Implementation of Baldwin (2014) > B14 model - 2-site exact solution model for all time scales. > > This follows the tutorial for adding relaxation dispersion models at: > http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging > > Modified: > trunk/lib/dispersion/b14.py > > Modified: trunk/lib/dispersion/b14.py > URL: > http://svn.gna.org/viewcvs/relax/trunk/lib/dispersion/b14.py?rev=22984&r1=22983&r2=22984&view=diff > ============================================================================== > --- trunk/lib/dispersion/b14.py (original) > +++ trunk/lib/dispersion/b14.py Mon May 5 20:18:55 2014 > @@ -133,18 +133,21 @@ > # The B population. > pB = 1.0 - pA > > + # Repetitive calculations (to speed up calculations). > + k_BA = pA * kex > + k_AB = pB * kex > + > ######################################################################### > ##### Baldwins code. > ######################################################################### > - keg = kex * (1 - pB) > kge = kex * pB > deltaR2 = r20a - r20b > - alpha_m = r20a - r20b + kge - keg > + alpha_m = r20a - r20b + kge - k_BA > > ######################################################################### > #get the real and imaginary components of the exchange induced shift > g1 = 2 * dw * alpha_m #same as carver > richards zeta > - g2 = alpha_m**2 + 4 * keg * kge - dw**2 #same as carver richards psi > + g2 = alpha_m**2 + 4 * k_BA * kge - dw**2 #same as carver richards psi > g3 = 1/sqrt(2) * sqrt(g2 + sqrt(g1**2 + g2**2)) #trig faster than > square roots > g4 = 1/sqrt(2) * sqrt(-g2 + sqrt(g1**2 + g2**2)) #trig faster than > square roots > ######################################################################### > > > _______________________________________________ > 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
