Tim,
I would not consider this as incorrect! What sftools calculates is R_scale, a symmetric version of an R-value. Makes sense when comparing two data sets, or two model amplitudes. Clearly, it gives values which differ from model R values. But at least it defines what it prints out.
I put this into the wiki ( http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/R-factors ).
best,
Kay
On Tue, 14 Oct 2014 02:49:23 +0200, Tim Gruene <[log in to unmask]> wrote:
>Dear all (dear developers),
>
>on a recent discussion on the phenixbb, Nat figured out that sftools
>calculates the R-factor incorrectly as
>
>"200*Sum|col1-col2|/sum(col1+col2)"
>
>instead of
>
>"100*Sum|col1-col2|/sum(col1)"
>
>May I suggest to either correct this or not call it Rfactor in order to
>avoid future confusion (as it did on the phenibb)?
>
>Best wishes,
>Tim
>--
>Dr Tim Gruene
>Institut fuer anorganische Chemie
>Tammannstr. 4
>D-37077 Goettingen
>
>GPG Key ID = A46BEE1A
>
>
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