Xrayutilities: A versatile tool for reciprocal space conversion of scattering data recorded with linear and area detectors

Abstract

General algorithms to convert scattering data of linear and area detectors recorded in various scattering geometries to reciprocal space coordinates are presented. These algorithms work for any goniometer configuration including popular four-circle, six-circle and kappa goniometers. The use of commonly employed approximations is avoided and therefore the algorithms work also for large detectors at small sample-detector distances. A recipe for determining the necessary detector parameters including mostly ignored misalignments is given. The algorithms are implemented in a freely available open-source package. © 2013 International Union of Crystallography Printed in Singapore - all rights reserved.