Please note: Functions that are new in version 4 - as compared with version 3.x - or have been enhanced significantly are emphasized. For functions that have been added to minor updates 4.x, have a look on the "New Functions..." link on the left side.
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 3/4 Document format (extension .diamdoc) :
Supports both crystal and molecular structures (i.e. with and without translational symmetry).
Storage of multiple structure data sets in a document, each with:
chemical and bibliographic data (author, reference, database origin, etc.).
Supports multiple structure pictures for a structure data set. Saves your own built-up and designed frameworks of crystal structures.
Compatible with Diamond 2 format (DSF).
Number of atoms, bonds, polyhedra etc. limited only by RAM.
Manual input or update of chemical, crystallographic, and 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.
Crystallographic Information File (CIF).
XYZ format (free format with cartesian coordinates),
SYBYL MOL and MOL2 format,
Cerius2 (CSSR) format,
MDL MOL format.
Export of structure data to:
POV-Ray assistant to create photo-realistic scenes with shadows, reflections, textures, background graphics, and more.
Export of structure picture's 3D world to VRML.
Export of structure picture's 2D graphics (for post-processing e.g. in a word processor or graphics application):
as Windows metafile (WMF, vector-oriented),
as bitmap (BMP; width, height and resolution user-defined),
as GIF, JPG, or PNG file, e.g. to link with an HTML document.
Cut, Copy, or Paste of data sets between documents (together with associated structure pictures). Enables creation of small "databases".
Search for chemical, crystallographic, or bibliographic data:
in files of selected types in selected directories,
in "Crystallography Open Database" (COD), including (amongst others) AMCSD ("American Mineralogist Crystal Structure Database") as well as CIF files from the IUCr journals, cf. "www.crystallography.net".
Configurable list of structure data sets in a document:
as table ("structure list")
or in collapsed form as "structure info bar".
Color coding to differentiate structure data sets in a document with multiple structures.
Thumbnail overview of structure pictures of a selected data set or of the whole document.
Recent picture list with thumbnails of last edited pictures/documents.
Data sheet for comprehensive or compact textual representation of structure data.
"Atom list": Hierarchical list of atoms in structure picture, groupes by atom sites and/or groups or by molecules.
Printing of selected datasets, data sheet, tables, or structure pictures. Textual copy of datasets via Windows clipboard for post-processing.
Export of data sheet and tables as HTML.
Optional assistant that helps to create a structure picture from scratch or to modify a picture.
"Auto Picture Creator" - available in a docking window side-by-side with the structure picture - to interactively change picture building as well as picture design and viewing direction.
"Building schemes" (in Diamond 3 called "Auto-Builder") that create pictures automatically or according to a user-defined strategy. Useful when visualizing a lot of similar structures.
Conversion between "crystal" and "molecular" structures, i.e. adding or removal of cell and symmetry information.
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.
Filling of slabs along a plane (hkl or least-squares) or between a plane and the walls of the coordinate system.
Selection of atoms to construct sublattices ("Filter").
Creation (and discussion) of atomic environments, optionally from Dirichlet domains of the atom sites.
Discussion of connectivity assisted by histograms showing the distribution of distances between selected atom types and from the bond parameters, together with automatic calculation and checking of distance ranges.
Creation of bonds automatically, basing on connecitivity, or manually by inserting bonds between two atoms each.
Adding all atoms (and optionally bonds, H-bonds, contacts) of atomic parameter lists as well as from connection parameter lists.
Generation of atoms from parameter list serving as initial atoms for building up complex frameworks.
Completion of coordination spheres around selected atoms.
"Pump up": Generation of multiple spheres around selected atoms and its reversal ("shrink").
Automatic generation of molecules or completion of fragments which have e.g. been clipped at cell edges.
Definition of molecular units (from atomic parameter list).
Generation of molecules from molecular units at symmetry-equivalent positions.
Creation of molecular packings (parallelepiped, sphere, slab, or layer).
"Grow" and "cut: Expansion and reduction of polymers or molecular fragments.
Creation of "broken-off" bonds to signal infinitesimal chains, layers, or 3D-frameworks. Conversion between "broken-off" and normal bonds.
Definition of H-bond and non-bonding contact connectivity. Creation of H-bonds and contacts.
Expansion to neighbouring atoms or molecules via H-bonds and/or contacts to build up molecule clusters and reversal ("reduce").
Discussion of contact spheres and expansion or reduction of molecule clusters with the mouse wheel.
Cut, copy and paste of structural parts between structure pictures:
A fragment of a structure picture (or the whole picture) can be copied.
The copied fragment can be pasted into a blank or another picture of the same data set.
User-controlled dismantling of built-up frameworks.
Multiple-step Undo and Redo function (with picture thumbnails) to enable safe experimentation with even high-complicated and unknown structural frameworks.
"Design schemes" (a kind of style sheets) containing picture design and viewing settings for quick-and-easy application to other structure pictures.
for printout, e.g. A4 page size with white background,
for creation of a bitmap with given x and y dimension and a resolution in dpi.
Variable zoom factor (enhances "Page view" mode of Diamond 2).
Models, assigned globally or individually to single or groups of atoms (allows mixing of different models in one and the same picture):
sticks or wires (depending on bond radius).
Definition of views along special axes or toward special planes.
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 groups and bonds. Individual design of each single atom is possible.
Variation of atom and bond radii with mouse wheel.
ORTEP-like atom styles (ellipses, octants) in both flat and rendering mode.
Optionally fragmentated and two-colored bonds.
Labelling of atoms and bonds. User-defined text, can be placed at arbitrary position of picture.
Generation of coordination polyhedra:
Around central atoms of selected groups or around individually selected atoms,
built up from selected ligand atoms,
optionally with transparent or hatched surfaces.
Definition of (transparent) lattice planes and (best) planes or lines through selected atoms.
Adding of vectors to atoms to indicate e.g. a magnetic moment.
Alternative color differentation to visualize oxidation numbers, site occupation factors etc.
Full screen view (with window frame, menu, toolbars hidden).
Movement of structure picture:
Rotation along x-, y-, and/or z-axis,
horizontal and/or vertical shift within drawing area,
variation of enlargement factor (from Angstroems to centimeters),
variation of camera distance (perspective impression).
Mouse (the faster the mouse the faster the rotation etc.),
keyboard (e.g. one degree rotation per keystroke),
numerically (input through dialog).
Optional "Spin" function, i.e. acceleration of movement.
Continuous movement, which can be interrupted and continued.
"Grab mode": Arcball rotation of an atom under the mouse cursor. Shifting with the right mouse button pressed. Changing the enlargement factor with the mouse wheel.
Walk-through mode, enabling the camera/viewer to navigate through the structure picture.
Recorder that helps to create video sequences, e.g. as AVI files.
Neighbourhood preview of atom under mouse cursor with radius of preview sphere variable with mouse wheel .