[phenixbb] refine : "merged" in .def
Ralf W. Grosse-Kunstleve
rwgk at yahoo.com
Fri Oct 29 13:00:36 PDT 2010
Hi Bryan,
the "merged" appears only if the input mtz contains symmetry-equivalent hkl.
phenix.refine merges symmetry-equivalent reflections to obtain exactly
one reflection in the reciprocal-space asymmetric unit. (The merging
algorithm is very simple; it is better to merge with a dedicated
data reduction program.)
Ralf
----- Original Message ----
> From: Bryan Lepore <bryanlepore at gmail.com>
> To: PHENIX user mailing list <phenixbb at phenix-online.org>
> Sent: Fri, October 29, 2010 12:44:51 PM
> Subject: [phenixbb] refine : "merged" in .def
>
> [ dev-564 on GNU/Linux ]
>
> why does phenix - apparently - keep putting the label "merged" in
> output .def's, when neither the input .def or .mtz has this label -
> and what generally is the significance?
>
> the .mtz has separate Bijvoets, and I's. e.g:
>
> input .def: (concise)
> labels = "I(+),SIGI(+),I(-),SIGI(-)"
> label = "R-free-flags"
>
> output .def:
> labels = "I(+),SIGI(+),I(-),SIGI(-),merged"
> label = "R-free-flags"
>
> i re-checked the .mtz lacks "merged" (not shown).
>
> -bryan
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