Hi Troels, For such changes, do you need to test for r20a being a float? It is defined as being a numpy array of floats in the docstring, and so it should always be. Not checking for a value which should never be supplied will simplify the code.
Regards, Edward On 11 June 2014 14:54, <[email protected]> wrote: > Author: tlinnet > Date: Wed Jun 11 14:54:37 2014 > New Revision: 23834 > > URL: http://svn.gna.org/viewcvs/relax?rev=23834&view=rev > Log: > Implemented masked replacement if fact is less that 1.0. > > Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion > models for Clustered analysis. > > Modified: > branches/disp_spin_speed/lib/dispersion/cr72.py > > Modified: branches/disp_spin_speed/lib/dispersion/cr72.py > URL: > http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/cr72.py?rev=23834&r1=23833&r2=23834&view=diff > ============================================================================== > --- branches/disp_spin_speed/lib/dispersion/cr72.py (original) > +++ branches/disp_spin_speed/lib/dispersion/cr72.py Wed Jun 11 14:54:37 > 2014 > @@ -93,7 +93,7 @@ > > # Python module imports. > from numpy import allclose, arccosh, array, cos, cosh, isfinite, isnan, > fabs, min, max, ndarray, ones, sqrt, sum, zeros > -from numpy.ma import masked_greater_equal, masked_where > +from numpy.ma import masked_greater_equal, masked_less, masked_where > > # Repetitive calculations (to speed up calculations). > eta_scale = 2.0**(-3.0/2.0) > @@ -125,6 +125,7 @@ > # Flag to tell if values should be replaced if max_etapos in cosh > function is violated. > t_dw_zero = False > t_max_etapos = False > + t_min_fact = False > > # Catch parameter values that will result in no exchange, returning flat > R2eff = R20 lines (when kex = 0.0, k_AB = 0.0). > # Test if pA or kex is zero. > @@ -182,13 +183,16 @@ > # The arccosh argument - catch invalid values. > fact = Dpos * cosh(etapos) - Dneg * cos(etaneg) > if min(fact) < 1.0: > - back_calc[:] = r20_kex > - return > + t_min_fact = True > + mask_min_fact = masked_less(fact, 1.0) > + # To prevent math errors, set fact to 1. > + fact[mask_min_etapos.mask] = 1.0 > > # Calculate R2eff. > R2eff = r20_kex - cpmg_frqs * arccosh( fact ) > > # Replace data in array. > + # If dw is zero. > if t_dw_zero: > if isinstance(r20a, float): > back_calc[:] = array([r20a]*num_points) > @@ -196,12 +200,21 @@ > else: > R2eff[mask_dw_zero.mask] = r20a[mask_dw_zero.mask] > > + # If eta_pos above 700. > if t_max_etapos: > if isinstance(r20a, float): > back_calc[:] = array([r20a]*num_points) > return > else: > R2eff[mask_max_etapos.mask] = r20a[mask_max_etapos.mask] > + > + # If fact < 1.0 > + if t_min_fact: > + if isinstance(r20a, float): > + back_calc[:] = array([r20a]*num_points) > + return > + else: > + R2eff[mask_min_fact.mask] = r20a[mask_min_fact.mask] > > # Catch errors, taking a sum over array is the fastest way to check for > # +/- inf (infinity) and nan (not a number). > > > _______________________________________________ > 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
