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338 Database entries



SCHAKAL


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OS: Linux, Windows

License: Freeware





Features:

Model types

Wire model
Ball-and-stick model; space-filling model
Intersection trace between space filling model and plane
Intact unique molecules or packing diagrams (with or without H bonds) from crystallographic data
Box-like or polyhedrally shaped models from cryst. data
Spherical or (hkl) surface models from cryst. data
Automatic generation of bonds and specific drawing parameters for the individual types of atoms

Display styles

Outlines; Hatching by parallels, meridians, or grids
Shading by randomly or regularly dithered dots; "realistic" multi-colour shading with shadows and highlights
Pseudo-"Cloud" representation (simple) of atoms/bonds
Optional perspective projections
Optional stereo drawings with stereo shading/labelling.
Optionally depth-dependent line thickness, darkness, and/or pseudo-transparency.
Fourier backgrounds

Rotations

On-screen rotations including zoom and pan functions for wire, ball-and-stick and space-filling models.
Alignment of a least-squares plane/line or of crystallographic vectors (mostly not on-screen ).
Optional rotations (or translations) of parts of the model, e.g., rotation of substituents about bonds (not on-screen).

Labelling

Facility to label atoms automatically with "names", element symbols, or coordinates (simple line-style characters, but with adjustable size, boldness, and slantedness).
Label positions are optimized for minimal overlap. Labels may be positioned inside and/or outside the atom circles.
Facility to modify label positions via the mouse.

Information
Facility to get information on ...
Atoms and bonds
Model statistics
distances, angles, and torsion angles
steric trouble
Current switch and parameter settings
view direction

Structure data Input

Cell parameters; atom names and coordinates
Space group symbol (conventional or non-conventional) or single symmetry operations
Input defining a parallelepipedal or polyhedral section of a crystal structure or a (hkl) "surface model".
Optional translation of SHELX, CSD, ICSD, PDB, and CIF data

Program control

"Home-made" GUI (see image below). The GUI generates ...
Simple commands which allow to select individual (or various groups of) atoms/bonds.
Facility to select atoms or bonds by the mouse or by means of an irregular polygon drawn around them.
Various "distributed command files" for routine tasks
Facility to generate command files by recording user input.
Facility to edit structural data and command files "on-line"
Detailed on-line help functions;
Interactive manual surfable with the mouse (no Hypertext )

Graphical Output devices

256 colours or black-white [B/W] screen drawings
TIFF/.pcx file with up to 4 x the (linear) screen resolution
6-8 colours or B/W HP-GL file (for HP plotter or text proc.)
B/W HP LaserJet 3 - 6 (or fully compatible), 150 - 600 dpi
256 colours or B/W HP-GL/2 file (for certain HP printers)
256 colours or B/W Postscript/EPS
256 colours or B/W Windows Metafile (very large files)
256 colours or B/W Windows printer (only under MS-Win)

http://www.krist.uni-freiburg.de/ki/Mitarbeiter/Keller/schakal.html



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