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CrystalMaker® 1.2 for Windows XP Thermal Ellipsoids Feature in Major Update |
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3 October 2005. CrystalMaker Software Ltd is delighted to announce the immediate availability of CrystalMaker version 1.2 for Windows XP: a major update to our new crystal structures software for the Windows platform. A free update is available to our registererd users. |
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Thermal Ellipsoids Atomic displacement parameters (thermal ellipsoids) can be displayed in a wide range of display styles, ranging from basic black-and-white ORTEP representations to photo-realistic styles. It is possible to display the boundary ellipse and principal axes, with the option of translucent shading or solid rendering with optional "octant" cutouts. As with atom styles, different ellipsoid styles can be assigned to different element types or different sites using the Atoms pane of the Model Options window. The ellipsoid probability value can also be user-defined (the default value is 50% probability). Custom-Defined Polyhedra The new Selection > Make Polyhedron command lets you define which atoms you want at the vertices of a polyhedron, with the option of generating symmetrically-equivalent sites. Great for visualizing non-radial distributions as "solid" polyhedra (e.g., a zeolite channel, rendered as a polyhedral "cylinder"). |
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| Channels between silicon sites, in the zeolite "dodecasil", here visualized as custom polyhedra, using the Make Polyhedron command. |
Advanced Graphics Export High-resolution, pixel graphics can now be exported to a file or copied to the clipboard with transparent backgrounds using the File > Export > Graphics and Edit > Copy Graphics commands (this does not affect the on-screen display). You can paste or import your image into a graphics application and superimpose the structure image, allowing your document's background to show through. (Most applications get best results if the image is exported to PNG format.) Selection of Nearest Neighbours The new Selection > Select > Nearest Neighbours command is a handy way to select only the atoms that are directly bonded to one or more selected atoms. The command can be used iteratively, to build up n-th nearest neighbour coordination networks (as is in the image below, out to the 3rd-nearest neighbours around an Al site in an oxide mineral). |
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| 1st, 2nd and 3rd nearest neighbours around an Al(1) site (yellow) in the gem mineral chrysoberyl. The neighbours are coloured according to coordination shell. |
(This image was exported as a PNG file with a transparent background, then superimposed over a rock texture in Adobe Photoshop, and finally saved as a JPEG file.) Edit bond specifications interactively Existing bond specifications can now be modified using the Add/Delete Bond Tool. If an existing bond specification includes atom types A and B, shift-clicking with the Add/Delete Bond Tool had no effect. In the new version, the existing A-B bond specification is modified, if necessary, to encompass the two clicked atoms. New element table for organic structures Using the new CSD CrystalMaker Covalent Radii element table improves bond search results when working with organic or organo-metallic structures. Atomic radii are based on Cambridge Structures Database (CSD) data, but modified to work with CrystalMaker's bond search algorithms. The CSD CrystalMaker Covalent Radii element table is now our recommended dataset for use with organic structures. Refined Interface CrystalMaker 1.2 includes a refreshed user interface, with a slimline toolbar and improved Atom Info window (now with resizable table columns) and Overview window. Other Features CrystalMaker for Windows can now read any CrystalMaker binary file created by CrystalMaker for Mac, from version 2 through the current release. The File > Open and File > Import file dialogs now allow you to select more than one document at a time, making it easier to open several CrystalMaker files at once. The program also includes a large number of "under the hood" enhancements and bug fixes, resulting in smoother and more reliable operation.
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© 2008 CrystalMaker Software Limited. All rights reserved worldwide. |
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