CALC FCF

Generation of final Fo/Fc-Calculation/listing for SQUEEZED data.

Required input files are:

  1. shelxl.res: the final model refined against solvent free data

  2. shelxl.hkl: the 'solvent-free' reflection file used in the final refinement.

The reflection 'fcf' produced on '.hkp' will contain the original 'Fo**2' data (scaled on F(calc)) and F(calc)**2 data as the square of Fc = Fc(model) + F(solvent). Fc(model) is calculated from the model in '.res'.

Note: Prior to the output of the 'fcf' file, redundant reflection data are averaged and sorted into a unique reflection file.

It might be profitable to average the reflection file used for SQUEEZE prior to the SQUEEZE operation. A-priori averaging should be no problem when either absorption correction is applied or not an issue for the particular dataset.

Note: In the non-SQUEEZE mode (i.e. with no data in the reflection record beyond column 80) the F(obs)**2 found before column 80 is used.

VOID TOOLS PLATON HOMEPAGE

23-jun-2000 A.L.Spek