[cctbxbb] How to use the binner in cctbx.miller?

[Ralf Grosse-Kunstleve]

Hi Jan,
I've fixed the bug. Thanks for pointing out the problem.
The implementation could be streamlined but I doubt it is worth the effort.
Ralf

2012/1/3 Jan Marten Simons <marten at xtal.rwth-aachen.de>

> Am Montag 02 Januar 2012 20:14:03 schrieb Richard Gildea:
> > Does this do what you want?
> >
> > miller_array.setup_binner(reflections_per_bin=100)
> > miller_array.mean(use_binning=True)
>
> Thanks, this pushed me into the right direction. But now I think I've
> found a
> bug:
>
> f_calc = struct.structure_factors(d_min=1.5).f_calc()
> I_calc = f_calc.intensities()
> I_calc.setup_binner_d_star_sq_step(d_star_sq_step=0.01)
> I_calc.mean(use_binning=True).show()         # works
> I_calc.sum(use_binning=True).show()           # gives error (see below)
>
> ...
>   I_calc.sum(use_binning=True).show()
> File "/home/marten/cctbx/cctbx-
> dev/sources/cctbx_project/cctbx/miller/__init__.py", line 2633, in sum
>    mean.data[i] *= counts[i]
> TypeError: unsupported operand type(s) for *=: 'NoneType' and 'int'
>
> From looking at the code this seems to be caused by empty bins, which fail
> during the multiplication step. Also I think it's strange that the sum (and
> sum_sq) functions use the mean values instead of just using the sum
> function
> of the miller/flex array. Doesn't this induce some overhead?
>
> With regards,
>
>  Dipl. Phys.
>  Jan M. Simons
>
> Institute of Crystallography
> RWTH Aachen University
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