The SF input block.

        This input block defines the information for structure factor calculations.

        Remember that the following general input commands can also be used in this input block - comment, echo, and title.

FIle

CALFIL*80

[fcalc.dat]

        This defines the name of the file that will contain the calculated structure factors. If observed structure factors have been input, the file will contain h, k, l, Fc, Fo, and Phi in the format 3i4, 3f7.1. Otherwise, the file will contain h, k, l, Fc, 1.0, Phi.

REsolution

DMAX, DMIN

[40, 3]

        This defines the resolution range for the structure factor calculation. If observed structure factors have been given, the resolution range defined here must be within that specified for the Fobs data.

SHell

NSHLSF

[10]

        This defines the number of shells for dividing the reflection data. The statistics for the comparisons between Fo and Fc (correlation coefficients and R factors) will be given in these resolution shells.


Go to the previous | main section of the documentation.


© copyright 2000-2003 by Liang Tong.