d*TREK: Advanced Data Acquisition and Processing with Area Detectors

J.W. Pflugrath, B.R. Vincent, T.L. Hendrixson, and J.D. Ferrara
Molecular Structure Corporation

A device-independent software package for processing area detector images from single crystal X-ray diffraction experiments has been developed for Rigaku R-AXIS imaging plate systems and CCD detectors such as the 9-module APS1 detector at the ANL Structural Biology Center CAT at the APS. d*TREK is written primarily in the language C++ with a modern object-oriented programming style. We have developed a toolkit that encapsulates the various objects in diffraction experiments such as crystals, sources, detectors, goniometers, images and reflections.

Modules have been designed for detector calibration, image collection, peak picking, autoindexing, cell reduction, Bravais lattice determination, refinement of crystal, detector and source properties, predicting reflections, data collection strategy, integration with profile fitting, absorption correction, scaling and merging of reflections. Another module displays images and reflections in general intuitive ways. A graphical user interface guides users through experiment setup, data collection and data evaluation. The algorithms are robust, complete, automatic and device-independent. Novice and power users alike will be able to take advantage of a complete "blackbox" approach with minimal input that does not preclude a more "hands on" style.

This work is supported in part by US DOE Contract 943072401.

(posted 10-Nov-97 jw)