Published in

International Union of Crystallography, Journal of Applied Crystallography, 2(44), p. 418-423, 2011

DOI: 10.1107/s0021889811007102

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CrystalPlan: an Experiment Planning Tool for Crystallography

This paper is available in a repository.
This paper is available in a repository.

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Data provided by SHERPA/RoMEO

Abstract

Beam time at large user-program-based X-ray and neutron scattering facilities is in high demand and always at a premium.CrystalPlan, a highly efficient experiment-planning software, has been developed to maximize the use of available beam time per sample per experiment. This program can calculate and optimize the data coverage of a crystal in reciprocal space in a single-crystal diffraction time-of-flight experiment.CrystalPlancan help a user build an experiment plan that will acquire the most unique data possible, with sufficient coverage but limited redundancy, therefore increasing scientific productivity. A user-friendly graphical user interface, including a three-dimensional viewer, an automated coverage optimizer and an option to reorient the crystal for the measurement of selectedhklreflections on specific detector positions, are among its useful features. A sample use case of the program with the TOPAZ beamline at the Spallation Neutron Source will be presented.