Hi Troels, In this change, you are checking if:
kex^2 + spin_lock_fields^2 == 0.0 Here kex can be zero, but the spin-lock field should not be. Well, I don't think so, but maybe the interpolated plotting does this. Do we need a check added at all? Did you see a numpy warning? If not, such checks will just make the code slower. Such an example is why it would have been useful to separate out the API change from the math domain error checking change. Regards, Edward On 20 May 2014 22:29, <[email protected]> wrote: > Author: tlinnet > Date: Tue May 20 22:29:43 2014 > New Revision: 23272 > > URL: http://svn.gna.org/viewcvs/relax?rev=23272&view=rev > Log: > Math-domain catching for model DPL94. > > task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models. > > This is to implement catching of math domain errors, before they occur. > These can be found via the --numpy-raise function to the systemtests. > > To make the code look clean, the class object "back_calc" is no longer > being updated per time point, but is updated in the relax_disp target > function in > one go. > > Modified: > branches/disp_speed/lib/dispersion/dpl94.py > branches/disp_speed/target_functions/relax_disp.py > > Modified: branches/disp_speed/lib/dispersion/dpl94.py > URL: > http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/dpl94.py?rev=23272&r1=23271&r2=23272&view=diff > ============================================================================== > --- branches/disp_speed/lib/dispersion/dpl94.py (original) > +++ branches/disp_speed/lib/dispersion/dpl94.py Tue May 20 22:29:43 2014 > @@ -63,10 +63,10 @@ > """ > > # Python module imports. > -from numpy import array, cos, isfinite, sin, sum > +from numpy import abs, array, cos, isfinite, min, 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): > +def r1rho_DPL94(r1rho_prime=None, phi_ex=None, kex=None, theta=None, R1=0.0, > spin_lock_fields2=None, num_points=None): > """Calculate the R1rho values for the DPL94 model. > > See the module docstring for details. > @@ -84,9 +84,7 @@ > @type R1: float > @keyword spin_lock_fields2: The R1rho spin-lock field strengths squared > (in rad^2.s^-2). > @type spin_lock_fields2: numpy rank-1 float array > - @keyword back_calc: The array for holding the back calculated > R1rho values. Each element corresponds to one of the spin-lock fields. > - @type back_calc: numpy rank-1 float array > - @keyword num_points: The number of points on the dispersion > curve, equal to the length of the spin_lock_fields and back_calc arguments. > + @keyword num_points: The number of points on the dispersion > curve, equal to the length of the spin_lock_fields. > @type num_points: int > """ > > @@ -103,6 +101,13 @@ > # Denominator. > denom = kex2 + spin_lock_fields2 > > + # Catch math domain error of dividing with 0. > + # This is when denom =0. > + if min(abs(denom)) == 0: > + R1rho = array([1e100]*num_points) > + > + return R1rho > + > # R1rho calculation. > R1rho = R1_R2 + numer / denom > > @@ -111,6 +116,4 @@ > 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): > - back_calc[i] = R1rho[i] > + return R1rho > > Modified: branches/disp_speed/target_functions/relax_disp.py > URL: > http://svn.gna.org/viewcvs/relax/branches/disp_speed/target_functions/relax_disp.py?rev=23272&r1=23271&r2=23272&view=diff > ============================================================================== > --- branches/disp_speed/target_functions/relax_disp.py (original) > +++ branches/disp_speed/target_functions/relax_disp.py Tue May 20 22:29:43 > 2014 > @@ -965,7 +965,7 @@ > # Loop over the offsets. > for oi in range(self.num_offsets[0][si][mi]): > # Back calculate the R2eff values. > - r1rho_DPL94(r1rho_prime=R20[r20_index], > phi_ex=phi_ex_scaled, kex=kex, theta=self.tilt_angles[0][si][mi][oi], > R1=self.r1[si, mi], > spin_lock_fields2=self.spin_lock_omega1_squared[0][mi][oi], > back_calc=self.back_calc[0][si][mi][oi], > num_points=self.num_disp_points[0][si][mi][oi]) > + self.back_calc[0][si][mi][oi] = > r1rho_DPL94(r1rho_prime=R20[r20_index], phi_ex=phi_ex_scaled, kex=kex, > theta=self.tilt_angles[0][si][mi][oi], R1=self.r1[si, mi], > spin_lock_fields2=self.spin_lock_omega1_squared[0][mi][oi], > num_points=self.num_disp_points[0][si][mi][oi]) > > # For all missing data points, set the back-calculated > value to the measured values so that it has no effect on the chi-squared > value. > for di in range(self.num_disp_points[0][si][mi][oi]): > > > _______________________________________________ > 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
