On Mon, Jun 13, 2011 at 10:16 AM, Ralf Grosse-Kunstleve < [email protected]> 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. -Nat