[cctbxbb] Request for a fix in CC1/2 calculation in phenix.merging_statistics

[Nathaniel Echols]

On Sun, Oct 27, 2013 at 6:36 AM, Keitaro Yamashita <
k.yamashita at spring8.or.jp> wrote:

> When I changed the cctbx code to sort reflections after mapping to
> a.s.u., CC1/2 values by phenix.merging_statistics became closer to
> XSCALE.
>
> In merging_stats.__init__() in iotbx/merging_statistics.py, I inserted a
> line
> >    array = array.sort("packed_indices")
> after
> >    array = array.customized_copy(anomalous_flag=anomalous).map_to_asu()
>
> but I think there would be more correct way to fix this unexpected
> behavior.
>

If you can think of a better method, feel free to implement it, but I think
the above is quite appropriate.  Assuming this passes the regression test
(iotbx/regression/tst_merging_statistics.py), it's fine to check in.  The
only drawback is that it's probably inefficient (especially for arrays that
are already sorted), but the entire program isn't very efficient to begin
with, and a more comprehensive solution would require a ground-up approach
mostly coded in C++.  This will definitely become necessary at some point
but none of us have time to spare right now.

-Nat
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