Simulation of X-Ray diffraction patterns

XRDIFF 1.1

Steffen Weber 1996-98

(page last modified on Sep.10,1998)

This program allows you to simulate X-Ray diffraction patterns for several diffraction methods on the basis of an inputfile with data on the assymmetric unit.

main menu

main features

For the Powder methods a LPG-factor for the Debye-Sherrer geometry is used in the intensity calculation


NOTE !

Apparently there is a frequently occuring mistake being made in using XRDIFF, concerning the input of vectors. Orientation vectors have to be given with a SPACING BETWEEN EACH VECTOR COMPONENT !

e.g: "111" would be interpreted as (111 0 0) which is equivalent to (1 0 0). The correct input is "1 1 1"


this update
( update September 10, 1998 )
- correct mouse cursor for Windows
- sometimes the wrong number of atoms were used: fixed
- XRDIFF crashed frequently for some files due to pointer errors: fixed

download XRDIFF (204Kb)