ATOMS: crystallography for the X-ray absorption spectroscopist

Abstract

ATOMS is a user application providing crystallographic functionality useful to x-ray absorption spectroscopists. ATOMS is also a set of reusable, object-oriented software modules written in the Perl programming language providing crystallographic functionality and access to databases of absorption coefficients and anomalous scattering factors. The main use of the ATOMS program is to generate input data for the ab initio, multiple scattering, x-ray absorption spectroscopy code FEFF. However the code offers many additional features, including useful calculations involving absorption coefficients and simulations of Diffraction Anomalous Fine-Structure (DAFS) spectra. Command line, graphical, and web-based interfaces to the code are offered as part of the standard distribution. As Perl runs on a wide variety of common computer platforms, ATOMS itself is a cross platform application. All text presented to the user can be internationalized - support for four languages is currently included in the package. Development of ATOMS is active - a FEFF interface, structure visualization, and additional crystallographic calculations are among the future developments.