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Diamond Function List

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:
      • atomic parameters,
      • cell parameters and space-group (optional),
      • anisotropic displacement parameters,
      • connection parameters (bonds, H-bonds, non-bonding contacts)
      • 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.
    • SHELX-93 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:
    • CIF,
    • SCHAKAL,
    • XYZ format.
  • 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".
  • Small database of most frequent (inorganic) structure types, e.g. to insert structure data or ready-defined structure pictures from.
  • 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 textual representation of structure data:
    • in compact or comprehensive form
    • or with customized selection and order of items.
  • "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. 

    Construction:
  • 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.
  • Search for molecules in the neighbourhood of selected atoms or molecules.
  • 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.

    Visualization:
  • "Design schemes" (a kind of style sheets) containing picture design and viewing settings for quick-and-easy application to other structure pictures.
  • Layout modes:
    • Regular/window,
    • 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):
    • Ball-and-stick (regular),
    • ellipsoid,
    • space-filling,
    • 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.
  • Enhanced construction of coordination polyhedra:
    • Defining corners and edges by selecting (clicking on) atoms and bonds, rsp.
    • Removing of edges to increase triangles to higher polygons.
    • Copy and Paste of polyhedron buildings between atoms of same site each. 
  • 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).

    Animation:
  • Movement of structure picture:
    • Modes:
      • 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).
    • Controlled by:
      • 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.
  • Creation of POV-Ray image sequences or videos from recorded pictures or from animations on a single structure picture.


  • Exploration:
  • Neighbourhood preview of atom under mouse cursor with radius of preview sphere variable with mouse wheel .
  • Calculation of powder pattern:
    • Variation of diffraction parameters:
      • Radiation type: X-ray (laboratory, synchroton), neutron, electron,
      • wavelength,
      • LP correction,
      • 2theta range,
      • optional profile functions.
    • Diffraction diagram (styles, colors and line weights can be configured).
    • Table of reflection parameters with zoom in/zoom out and tracking through 2theta range.
  • Calculation of distances and angles (incl. standard uncertainties):
    • in a configurable table, for selected atom types and a sizeable distances range,
    • around the atom(s) currently selected in structure picture.
    • Graphical representation of distances as histogram with color-coded distances.
  • Measuring of distances, angles, and torsion angles interactively (incl. standard uncertainties).
  • Measuring of extended geometric features (incl. standard uncertainties):
    • Angle between two planes (by hkl or (best) plane through 3 or more atoms),
    • angle between two lines,
    • angle between a normal of a plane and a line,
    • distances of atoms from a plane or a line,
    • centroid of a set of atoms,
    • planarity or linearity of a set of atoms (distances of constituent atoms from plane/line).
  • New Properties pane, displays information about:
    • Contents of the structure picture (how many created atoms, bonds, polyhedra, etc.),
    • the current "formula sum", that means the number of created atoms associated to atom groups,
    • Info about the object that is selected in the structure picture or in the (optional) table above the properties pane, e.g. info about an atom of the parameter list,
    • Table of the currently selected objects,
    • Distances around the selected atom(s),
    • Distances between the selected atoms,
    • The center of the selected atoms (centroid),
    • The planarity or linearity of the selected atoms and the deviations of the atoms from that plane or line, rsp.,
    • Table of atoms assigned to the selected atom of parameter list or selected atom group,
    • Table of bonds assigned to the selected bond group (i.e. atom group pair),
    • Ligand, edges, and faces informations of the selected polyhedra.
    • Dirichlet domain of a selected atom site.
    • Neighbouring atoms and vertices of a selected Voronoi polyhedron.

System requirements

To install and run Diamond Version 4.0 or higher, you should have the following system requirements:
  • Personal Computer with Microsoft Windows XP, Windows Vista, Windows 7, Windows 8/8.1 or Windows 10 operating system (note: does not run with Windows RT)
  • Microsoft Internet Explorer 8 or higher
  • Intel or AMD (or compatible) processor  with "x86" instruction set
  • 1 GB of RAM
  • 3.8 GB of free disk space (6 GB during installation procedure, for unpacking of Crystallography Open Database)
  • Graphics resolution of 1024 x 768 pixels with 32,768 colors ("High Color") or higher (1280 x 800 pixels or more recommended)
  • DVD-ROM drive (for installation from DVD)
  • Microsoft-compatible mouse