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DRAWxtl


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OS: Linux, Windows, Mac

License: Freeware. GPL





Features:

DRAWxtl produces a screen display of a crystal-structure diagram in real time, and also produces output files in the Virtual Reality Modelling Language (VRML) or Persistence of Vision (POV-RAY) ray-tracing formats. The openGL display can be rotated with the current view always in the generated files. In V5.0 and later, parameters of the diagram can be modified using a graphical-user interface. The VRML format can be viewed locally or across the Internet, and the viewer can rotate and/or zoom the drawing in real time. The user can generate either VRML V1.0 or VRML97 (V2.0) format. In the latter form, it is possible to automate drawings as shown in the 'wrl' files included in the distribution.

DRAWxtl can draw the structures of aperiodic (incommensurate) and composite crystals. At present, the structural information must be input using a CIF.

DRAWxtl can make ball-and-stick diagrams with spheres or thermal ellipsoids. Anisotropic coefficients can be input as Uij, Bij, or betaij.

DRAWxtl can also make polyhedral diagrams with polyhedra of any desired shape, not just tetrahedra or octahedra. The zeolite and clathrate sample diagrams demonstrate these complex polyhedra. Note that the faujasite drawing shows not an anion polyhedron about a cation, but the 'polyhedron' of tetrahedral ions about the center of the cages. Polyhedra and ball-and-stick pictures can be combined. The volumes of all plotted polyhedra are calculated as well as the standard distortion parameters for octahedra and tetrahedra.

DRAWxtl uses three different methods to calculate void volumes. One of these involves program MSMS by Sanner as a helper.

DRAWxtl can read structural input from CIF, CSD (the Cambridge Structure Database), DISCUS, GSAS, PCR, SCHAKAL, SHELX, and WIEN2k formats, as well as its own native format. In this way, the crystallographic data for complicated structures do not have to be retyped. Fourier or electronic-property maps may be read in GSAS, JANA2000, WIEN2k, VASP, FullProf, O (dn6), or EXCITING formats. Structure factors for calculation of maps may be in SHELX (CIF) or JANA M80 format.

http://www.lwfinger.net/drawxtl/



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