Re: r23814 - /branches/disp_spin_speed/target_functions/relax_disp.py -- June 11, 2014 - 09:25

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,  <tlinnet@xxxxxxxxxxxxx> 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])
>
>
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