DAJUST: a suite of computer programs for pattern matching, space-group determination and intensity extraction from powder diffraction data

DAJUST is the generic name of a software package for powder diffraction formed by the core programs AJUST and SGAID (both written in Fortran) controlled by an easy-to-use Java user interface (DAJUST_UI). While AJUST performs whole-pattern matching (cell-parameter refinement, profile fitting and intensity extraction), SGAID provides a list of the most probable space groups. For the extraction of the integrated intensities, AJUST uses the Le Bail procedure but with a different formula for refining the integrated intensities. Laboratory, synchrotron X-ray and neutron sources, and both reflection and transmission experimental geometries, are supported. Other program options include automated background estimation, asymmetry correction, and corrections for absorption, variable divergence and/or illumination. The extracted intensity data are written in text format and can be directly processed by the direct methods program XLENS [Rius (2011). Acta Cryst. A67, 63-67] and the multisolution direct-space structure determination program TALP [Vallcorba, Rius, Frontera & Miravitlles (2011). Acta Cryst. A67, C272].