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

Abstract

We present general algorithms to convert scattering data of linear and area detectors recorded in various scattering geometries to reciprocal space coordinates. The presented algorithms work for any goniometer configuration including popular four-circle, six-circle and kappa goniometers. We avoid the use of commonly employed approximations and therefore provide algorithms which 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.