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July 13, 2012Journal of Applied Crystallography11,933 citations

WinGXandORTEP for Windows: an update

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LFLouis J. Farrugia

Key Points

  • To describe the modernized features, extended tool integrations, and graphical updates within the WinGX and ORTEP for Windows software packages for small-molecule crystallography.
  • Integrated end-to-end single-crystal diffraction workflows spanning data reduction, structure solution, refinement, and final CIF report generation.
  • Implemented graphical user interface controls, multi-format file input handling, geometric calculations, and ray-traced rendering pipelines.
  • WinGX provides a centralized execution environment and preservation repository for core crystallographic software, including direct interfaces to the SIR and SHELX program suites.
  • ORTEP for Windows delivers an updated graphical interface to generate anisotropic displacement ellipsoid illustrations alongside expanded file format support and ray-traced output generation.

Abstract

The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF. It includes several well known pieces of software and provides a repository for programs when the original authors no longer wish to, or are unable to, maintain them. It also provides menu items to execute external software, such as the SIR and SHELX suites of programs. The program ORTEP for Windows provides a graphical user interface (GUI) for the classic ORTEP program, which is the original software for the illustration of anisotropic displacement ellipsoids. The GUI code provides input capabilities for a wide variety of file formats, and extra functionality such as geometry calculations and ray-traced outputs. The programs WinGX and ORTEP for Windows have been distributed over the internet for about 15 years, and this article describes some of the more modern features of the programs.

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Cite This Study

Louis J. Farrugia (2012) studied this question.

synapsesocial.com/papers/69d6cf188dca315383ed915fhttps://doi.org/10.1107/s0021889812029111
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