Marcin Wojdyr

Debyer
software for calculation of diffraction patterns
for atomistic models

Introduction

The program takes as an input a file with positions of all the atoms in the virtual sample (up to tens of millions of atoms, perhaps even more) and can output x-ray and neutron powder diffraction pattern, total scattering structure function, pair distribution function (PDF) and related functions (RDF, reduced PDF).

It can be run on any modern platform, from typical Linux or MS Windows workstation to large computer clusters. The parallel version uses MPI library.

Although the program can take a unit cell as input, there are more suitable programs to calculate a diffraction pattern of a perfect crystal.

License: GPLv2+

Documentation

The only documentation at this moment is the README file, which is also distributed with the source.

Download

SVN at Google Code - the latest development version

debyer-0.2.tar.gz - the source

debyer-0.1.exe - MS Windows executable, generic and slow

If you find this program useful, please let me know.

Contact

The author can be contacted by e-mail: wojdyr@gmail.com