Hi Troels, When making such important changes, for debugging you should try running the test suite as: $ ./relax -s Relax_disp --numpy-raise Echoing of user function calls has been enabled. ============================= = System / functional tests = ============================= EE.EEEEEEEE...EE.EEEEEEEEEEEEE.EEEEEEEEEEEEEEEEEEE...EEEEEEEEEEE... ====================================================================== This will quickly uncover the places where we need to have checks in the code. It will also uncover many places in the trunk does not have checks, so don't worry about the huge number of errors. This is the code from all of the contributors on the paper: - Morin, S., Linnet, T. E., Lescanne, M., Schanda, P., Thompson, G. S., Tollinger, M., Teilum, K., Gagné, S., Marion, D., Griesinger, C., Blackledge, M., and d'Auvergne, E. J. (2014). relax: the analysis of biomolecular kinetics and thermodynamics using NMR relaxation dispersion data. Bioinformatics. (http://dx.doi.org/10.1093/bioinformatics/btu166). And as it comes from many groups, the error checking is not consistent or perfected yet. Regards, Edward On 18 May 2014 23:36, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet Date: Sun May 18 23:36:14 2014 New Revision: 23216 URL: http://svn.gna.org/viewcvs/relax?rev=23216&view=rev Log: Huge speed-up for model CR72. task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models. Systemtest Relax_disp.test_cpmg_synthetic_cr72_full_noise_cluster changes from 7 seconds to 4.5 seconds. This is won by not checking single values in the R2eff array for math domain errors, but calculating all steps, and in one single round check for finite values. If just one non-finite value is found, the whole array is returned with a large penalty of 1e100. This makes all calculations be the fastest numpy array way. Modified: branches/disp_speed/lib/dispersion/cr72.py Modified: branches/disp_speed/lib/dispersion/cr72.py URL: http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/cr72.py?rev=23216&r1=23215&r2=23216&view=diff ============================================================================== --- branches/disp_speed/lib/dispersion/cr72.py (original) +++ branches/disp_speed/lib/dispersion/cr72.py Sun May 18 23:36:14 2014 @@ -92,8 +92,10 @@ """ # Python module imports. -from numpy import arccosh, cos, cosh, sqrt +from numpy import arccosh, array, cos, cosh, isfinite, sqrt, sum +# Repetitive calculations (to speed up calculations). +eta_scale = 2.0**(-3.0/2.0) def r2eff_CR72(r20a=None, r20b=None, pA=None, dw=None, kex=None, cpmg_frqs=None, back_calc=None, num_points=None): """Calculate the R2eff values for the CR72 model. @@ -146,26 +148,17 @@ Dneg = 0.5 * (-1.0 + D_part) # Partial eta+/- values. - eta_scale = 2.0**(-3.0/2.0) - etapos_part = eta_scale * sqrt(Psi + sqrt_psi2_zeta2) - etaneg_part = eta_scale * sqrt(-Psi + sqrt_psi2_zeta2) + etapos = eta_scale * sqrt(Psi + sqrt_psi2_zeta2) / cpmg_frqs + etaneg = eta_scale * sqrt(-Psi + sqrt_psi2_zeta2) / cpmg_frqs - # Loop over the time points, back calculating the R2eff values. + # Calculate R2eff. + R2eff = r20_kex - cpmg_frqs * arccosh( Dpos * cosh(etapos) - Dneg * cos(etaneg) ) + + # Catch errors, taking a sum over array is the fastest way to check for + # +/- inf (infinity) and nan (not a number). + if not isfinite(sum(R2eff)): + R2eff = array([1e100]*num_points) + + # Parse back the value to update the back_calc class object. for i in range(num_points): - # The full eta+/- values. - etapos = etapos_part / cpmg_frqs[i] - etaneg = etaneg_part / cpmg_frqs[i] - - # Catch large values of etapos going into the cosh function. - if etapos > 100: - back_calc[i] = 1e100 - continue - - # The arccosh argument - catch invalid values. - fact = Dpos * cosh(etapos) - Dneg * cos(etaneg) - if fact < 1.0: - back_calc[i] = r20_kex - continue - - # The full formula. - back_calc[i] = r20_kex - cpmg_frqs[i] * arccosh(fact) + back_calc[i] = R2eff[i] _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@xxxxxxx 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