|
Please note that function list and system requirements refer to the
currently available version 2.1e of Diamond.
Functions
-
32 Bit MS Windows application with Multiple Document Interface (MDI),
object-oriented menus, toolbars and local popup-menus. Allows 'simultaneous'
handling of multiple structures.
Input and Output:
-
Proprietary binary Diamond Structure File format (DSF) for rapid data access,
including chemical and crystallographic as well as bibliographic data. Saves
your own built-up and designed frameworks of crystal structures.
-
Number of atoms, bonds, polyhedra etc. limited only by RAM.
-
Manual input or update of chemical, crystallographic, and bibliographic data.
-
Search for chemical, crystallographic, or bibliographic data.
-
Automatic import from data formats:
-
CRYSTIN download format created by ICSD or CRYSTMET
-
Cambridge Structural Database FDAT format.
-
Brookhaven Protein Data Bank format.
-
SHELX-93 format.
-
Crystallographic Information File (CIF).
-
XYZ format (free format with cartesian coordinates).
-
Export to CIF, SCHAKAL, XYZ and VRML format.
-
Snapshot of structure picture as high resolution bitmap or Windows metafile for
post-processing (e.g. in a word processor).
-
Printing of selected datasets or structure pictures. Textual copy of datasets
via Windows clipboard for post-processing.
Construction:
-
Filling of unit cell, multiple cells, any cell range, or boxes or spheres
around selected central atoms.
-
Filling of user-defined rectangular areas within the screen.
-
Selection of atoms to construct sublattices.
-
Discussion of connectivity assisted by histograms showing the distribution of
distances between selected atom types, together with automatic calculation and
checking of distance ranges.
-
Generation of atoms from parameter list serving as initial atoms for building
up complex frameworks.
-
Completion of coordination spheres around selected atoms.
-
Automatic generation of molecules or completion of fragments which has been
clipped at cell edges.
-
User-controlled dismantling of built-up frameworks.
-
Multiple-step Undo and Redo function to enable safe experimentation with even
high-complicated and unknown structural frameworks.
Visualization:
-
Ball-and-stick, wire, and space filling model. Central or parallel projection,
depth cueing, and stereo display.
-
Photorealistic rendered models with user-defined light source and material
properties (OpenGL).
-
Variation of colors, styles and radii of atom types and bonds. Labelling of
atoms and bonds. User-defined text. Individual design of each single atom is
possible.
-
Generation of coordination polyhedra (optionally with transparent surfaces).
-
Display of thermal ellipsoids.
-
Alternative color differentation to visualize oxidation numbers, site
occupation factors etc.
-
Rotating, shifting, and zooming of structures: numerically, mouse-controlled,
or keyboard-controlled. Definition of views along special axes or toward
special planes.
Exploration:
-
Calculation of distances and angles. Measuring of distances, angles, and
torsion angles interactively (incl. standard deviations).
System Requirements
-
Personal computer with MS Windows® 95/98/ME or MS Windows NT® 4.0/2000/XP
-
Processor: i486, Pentium® or higher
-
RAM: 16 MByte for Windows 95/98/ME (32 MByte recommended), 32 MByte for Windows
NT/2000/XP (64 MByte recommended)
-
Minimum graphics resolution of 800x600 / 8-Bit (1024x768 / 16-Bit recommended)
-
CD-ROM-Drive
-
Hard disk with minimum 20 MB free disk space for program and sample files
-
Microsoft compatible mouse
|
|