Author: tlinnet Date: Mon May 19 03:20:56 2014 New Revision: 23229 URL: http://svn.gna.org/viewcvs/relax?rev=23229&view=rev Log: Speed-up of model DPL94.
task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models. Change in speed is: test_dpl94_data_to_dpl94 19.412s -> 4.427s Modified: branches/disp_speed/lib/dispersion/dpl94.py Modified: branches/disp_speed/lib/dispersion/dpl94.py URL: http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/dpl94.py?rev=23229&r1=23228&r2=23229&view=diff ============================================================================== --- branches/disp_speed/lib/dispersion/dpl94.py (original) +++ branches/disp_speed/lib/dispersion/dpl94.py Mon May 19 03:20:56 2014 @@ -63,7 +63,7 @@ """ # Python module imports. -from math import cos, sin +from numpy import array, cos, isfinite, sin, sum def r1rho_DPL94(r1rho_prime=None, phi_ex=None, kex=None, theta=None, R1=0.0, spin_lock_fields2=None, back_calc=None, num_points=None): @@ -93,27 +93,24 @@ # Repetitive calculations (to speed up calculations). kex2 = kex**2 - # Loop over the dispersion points, back calculating the R1rho values. + # The non-Rex factors. + sin_theta2 = sin(theta)**2 + R1_R2 = R1 * cos(theta)**2 + r1rho_prime * sin_theta2 + + # The numerator. + numer = sin_theta2 * phi_ex * kex + + # Denominator. + denom = kex2 + spin_lock_fields2 + + # R1rho calculation. + R1rho = R1_R2 + numer / denom + + # 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(R1rho)): + R1rho = array([1e100]*num_points) + + # Parse back the value to update the back_calc class object. for i in range(num_points): - # The non-Rex factors. - sin_theta2 = sin(theta[i])**2 - R1_R2 = R1 * cos(theta[i])**2 + r1rho_prime * sin_theta2 - - # The numerator. - numer = sin_theta2 * phi_ex * kex - - # Catch zeros (to avoid pointless mathematical operations). - if numer == 0.0: - back_calc[i] = R1_R2 - continue - - # Denominator. - denom = kex2 + spin_lock_fields2[i] - - # Avoid divide by zero. - if denom == 0.0: - back_calc[i] = 1e100 - continue - - # R1rho calculation. - back_calc[i] = R1_R2 + numer / denom + back_calc[i] = R1rho[i] _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org 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
