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<i>Mercury</i>: visualization and analysis of crystal structures

Clare F. MacraeCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UKPaul R. EdgingtonCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UKPatrick McCabeCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UKElna PidcockCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UKG.P. ShieldsCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UKRobin TaylorCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UKMatthew TowlerCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UKJacco van de StreekCambridge Crystallographic Data Centre, 12 Union Road Cambridge CB2 1EZ, UK
2006en
ABI

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Since its original release, the popular crystal structure visualization program Mercury has undergone continuous further development. Comparisons between crystal structures are facilitated by the ability to display multiple structures simultaneously and to overlay them. Improvements have been made to many aspects of the visual display, including the addition of depth cueing, and highly customizable lighting and background effects. Textual and numeric data associated with structures can be shown in tables or spreadsheets, the latter opening up new ways of interacting with the visual display. Atomic displacement ellipsoids, calculated powder diffraction patterns and predicted morphologies can now be shown. Some limited molecular-editing capabilities have been added. The object-oriented nature of the C++ libraries underlying Mercury makes it easy to re-use the code in other applications, and this has facilitated three-dimensional visualization in several other programs produced by the Cambridge Crystallographic Data Centre.

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