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A rendering of the same atoms dataset, but looking at charge and not temperature.

Shows atoms with the strongest charge and the highest temperature.

最新版 ATOMS 6.3  for Windows, Macintosh and Linux

 相關軟體  ATOMS / SHAPE / VIBRATZ / CRYSCON

The representation can be ball-and-stick, wire-frame, interpenetrating atoms (space-filling), coordination polyhedra, or combinations thereof. A separate thermal ellipsoid mode draws atoms and bonds in the style of ORTEP. Solid ellipsoids can also be shown in the 3D mode. Drawings can be orthographic or perspective, and stereopairs can be automatically drawn. Anaglyphs (two-color superimposed stereopairs) can also be drawn in wire-frame representation. Atoms and bonds can be labelled automatically. Atomic vectors can show magnetic spins (using Shubnikov symmetry if desired) or any other vectorial properties, and may also be used to show atomic displacements in vibrational modes (using output from VIBRATZ - see below). A library of 13 basic inorganic crystals is now included at no charge, along with other sample structures.

ATOMS will use lattice translations and space-group symmetry to produce as many generated atoms as desired for a crystal or polymer, using any of several boundary options: 1) unit cell; 2) chosen crystal forms; 3) translations (unit-cell) limits; 4) slice (growth layer); 5) sphere; or 6) isolated molecules. Bonds and polyhedra are located automatically, from minimal specifications. After generation of all atoms, it is possible to move or otherwise modify individual atoms. Molecules can be isolated in crystal structures and multiple structure fragments can be rotated and translated independently.
There are many options for rotation in real-time and analytically, including alignment on crystal vectors and/or faces. The drawing can be scaled automatically for a specified frame, or in absolute units.

ATOMS will import several kinds of atomic-coordinate files (see File Formats Supported). A free-form input option makes it easy to read most other text files containing atomic coordinates.

Printed and file output is made at the maximum resolution of the printer or other device, scaled automatically to the specified frame if desired. Output to a PostScript printer can be made directly in the PostScript language for maximum speed and resolution. Windows and Mac versions of ATOMS will both write Encapsulated PostScript, VRML (3D), PNG raster and HPGL files. The Windows version will write Windows metafiles (enhanced), and .BMP, .PCX, .TIF or .PNG raster files. The Macintosh version will write PICT files as either Pictures (metafiles)or bitmaps and .PNG raster files. All output may be either color or black-and-white. Colors for color display and output are separate from gray shades for black-and-white output.