CrystalPlan: an Experiment Planning Tool for Crystallography

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Journal of Applied Crystallography

DOI:https://doi.org/10.1107/S0021889811007102· OSTI ID:1081704

Zikovsky, Janik L ^[1]; Peterson, Peter F ^[1]; Wang, Xiaoping ^[1]; Frost, Matthew J ^[1]; Hoffmann, Christina ^[1]

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1. ORNL

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 beamtime 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. CrystalPlan can help a user build an experiment plan that will acquire the most data possible, with sufficient coverage but limited redundancy, therefore increasing scientific productivity. A user friendly GUI including a 3D viewer, an automated coverage optimizer, and an option to reorient the crystal for the measurement of selected hkls on specific detector positions are among its useful features. A sample use case of the program with the TOPAZ beamline at SNS will be presented.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1081704
• Journal Information: Journal of Applied Crystallography, Vol. 44, Issue 2; ISSN 0021--8898
• Country of Publication: United States
• Language: English

Related Subjects

single crystal neutron diffraction
data collection strategy
software