[phenixbb] sca file & anomalous difference map: understanding the story from the scratch,

Nathaniel Echols nechols at lbl.gov
Mon Jun 13 10:21:03 PDT 2011

On Mon, Jun 13, 2011 at 10:16 AM, Ralf Grosse-Kunstleve <
rwgrosse-kunstleve at lbl.gov> wrote:

>> Unfortunately Phenix does not always treat labels the same between
>> different reflection file formats.  In MTZ files there is a strict
>> correspondence between "column labels" and what you see in the various
>> programs in Phenix, so anomalous intensities with sigmas will always appear
>> as something like "I(+),SIGI(+),I(-),SIGI(-)".  Scalepack files will always
>> appear as "i_obs,sigma" whether or not they contain anomalous data.
> This is really easy to change. What labels would be best?
> "i_obs,sigma(+/-)"

"i_obs(+),sigma(+),i_obs(-),sigma(-)" would be closer to the equivalent in
MTZ files - but we could also just use "I(+),SIGI(+),I(-),SIGI(-)".  Using a
different number of comma-separated fields is dangerous, especially in the
reflection file editor (although I guess adding ",merged" to unmerged data
is probably necessary right now).  d*TREK files have the same problem.

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