INPUT FOR PROGRAM HKSCAT
Purpose: Prepare reflection data files for use in other programs.
CARD* 1 FORMAT ( 6 F8.2 )
A, B, C, ALPHA, BETA, GAMMA in Angstroms and degrees.
CARDS* 2-7 FORMAT ( 4X, I4, 9 F8.5 )
J, ( A(J,K), B(J,K), K = 1, 4 ), C( J )
Where J = integer atom type code. The remaining 9 values
are coefficients for an analytical approximation to the
scattering factors, taken from Int. Tables,Vol. 4,Page 99
Coefficients for 8 atom types must be supplied.
* cards read from unit 5
FILES
UNIT DESCRIPTION
11 Formatted file with records containing h, k, l, FOBS,
sigma of F. In FORMAT ( 5X, 3 I4, F10.2, F6.2 )
This file must be supplied.
20 Binary output file with records containing h, k, l, FOBS,
sigma of F, sin (theta/lamda), ( FI( I ), I = 1, 8 ),
AFIX, BFIX
NOTE: h, k, and l are packed in one word.
Where the FI array contains scattering factors for 8 atom
types. AFIX and BFIX are "fixed atom" contributions to the
structure factor. (May be used for hydrogen atoms, anomolous,
etc.)