Eleanor,
Thanks for the suggestion. I changed atom numbers to 1 and 2 and
residue numbers to 1 and 2. The behavior is identical.
Thanks!
Jens
On Tue, 2015-07-07 at 06:48 +0100, Eleanor Dodson wrote:
> I wonder if this is due to the late residue number. Could you try
> again reducing that to something smaller. I seem to remember SFALL
> stores a flag to recall which residue contributed to which density and
> there could be a limit on its size.
>
>
> Will test when I get near a working system
> Eleanor
>
> On 6 July 2015 at 22:53, Jens Kaiser <[log in to unmask]> wrote:
> All,
> We seem to have stumbled upon a problem in sfall. The two
> attached pdb
> files are nearly identical, except the coordinates and
> b-factors for the
> two atoms are swapped. When calculating Fs with sfall, we get
> drastically different mtz files. Upon calculating the
> corresponding
> Fcalc maps, it seems that the second atom in a.pdb gets
> ignored, whereas
> both atoms in b.pdb are included. There is nothing obvious in
> the log
> files to hint to what is happening (i.e. both files state
> "Number of atoms input = 2
> Number of atoms in sort = 2
> Number in density generation = 2
> Number completely within fft box = 2
> Minimum B = 5.91
> Maximum B = 5.97
> Average B = 5.94
> "
> We observed this behavior on mac and on Linux.
>
> Cheers,
>
> Jens
>
>
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