[sharp-discuss] automatic MAD wavelength analysis confusion

[Roni Gordon]

Hi all,

Just trying to re-process MAD data without the accompanying fluoroscence
scans... I tried using "typical" values for peak & inflection (0.97924
and 0.97940 A), and I was surprised when autoSHARP choked.  

Upon further inspection, both wavelengths were assigned a value of
"peak" which was a problem for SHELX.  The following output was
obtained:


 WARNING : the identifier (peak) seems to suggest a peak wavelength, but the MAD
           analysis results in assigning it as "inflection". We will be using the
           user-defined assignement as "peak"!

             wavelength 1 (peak: 0.97924 Å with f'= -8.0266 f"=  3.8421 for Se) = peak
             wavelength 2 ( inf: 0.97940 Å with f'= -9.8034 f"=  3.8438 for Se) = peak

The inflection is presumably still a few eV below the peak at this
longer wavelength, and yet the tables still suggest a higher f''?

Any insight into this confusing (but I'm sure simple) matter would be
greatly appreciated.

Roni