Hi Troels, If you remove the first dimension of the self.dw_temp structure (http://thread.gmane.org/gmane.science.nmr.relax.scm/21559/focus=6160), then here you should replace "self.dw_temp[si]" with just "self.dw_temp". As for the debugging code, for following the history of the code in the future, it's better to have this as a separate commit.
Cheers, Edward On 11 June 2014 08:28, <[email protected]> wrote: > Author: tlinnet > Date: Wed Jun 11 08:28:27 2014 > New Revision: 23814 > > URL: http://svn.gna.org/viewcvs/relax?rev=23814&view=rev > Log: > Initial try to reshape dw faster. > > Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion > models for Clustered analysis. > > Modified: > branches/disp_spin_speed/target_functions/relax_disp.py > > Modified: branches/disp_spin_speed/target_functions/relax_disp.py > URL: > http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/target_functions/relax_disp.py?rev=23814&r1=23813&r2=23814&view=diff > ============================================================================== > --- branches/disp_spin_speed/target_functions/relax_disp.py (original) > +++ branches/disp_spin_speed/target_functions/relax_disp.py Wed Jun 11 > 08:28:27 2014 > @@ -27,7 +27,7 @@ > # Python module imports. > from copy import deepcopy > from math import pi > -from numpy import array, asarray, complex64, dot, float64, int16, max, ones, > sqrt, sum, tile, zeros > +from numpy import add, array, asarray, complex64, dot, float64, int16, max, > multiply, ones, sqrt, sum, tile, zeros > from numpy.ma import masked_equal > > # relax module imports. > @@ -557,6 +557,14 @@ > @rtype: float > """ > > + # Loop over the dw elements (one per spin). > + for si in range(self.si): > + # First multiply the spin specific dw with the spin specific > frequency mask, using temporary storage. > + multiply(dw[si], self.dw_mask[si], self.dw_temp[si]) > + > + # Then add to the total, using temporary storage. > + add(self.dw_struct, self.dw_temp[si], self.dw_struct) > + > # Reshape dw to per experiment and nr spins. > dw_axis = asarray(dw).reshape(self.numpy_array_shape[0], > self.numpy_array_shape[1]) > > @@ -568,6 +576,13 @@ > > # Convert dw from ppm to rad/s. > dw_frq_a = dw_axis*self.disp_struct*self.frqs_a > + > + ## Show that the structure is reproduced perfectly. > + diff = sum(self.dw_struct - dw_frq_a) > + if diff != 0.0: > + print "WOOOPS", diff > + import sys > + sys.exit() > > # Reshape R20A and R20B to per experiment, spin and frequency. > R20A_axis = R20A.reshape(self.numpy_array_shape[0], > self.numpy_array_shape[1], self.numpy_array_shape[2]) > > > _______________________________________________ > 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
