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Diamond Features: Structure picture display

Go to Diamond Features Overview
Previous: Automatic and batch structure picture creation
Next: Manual building and designing of a picture

Note: This provisional article describes structure picture display features as used in Diamond version 3 and 4 - all of them are available in version 5.

Rendered Representation
Diamond uses the MS Windows implementation of the OpenGL graphics library for rendered representation. This gives you a lot of possibilites to display photo-realistic shaded models with user-defined light sources, materials properties and optional transparency if wanted. Of course the common old-style drawing mode (the flat representation), which is more useful for black-on-white printouts, is also supported. The following illustration compares flat (left) and rendered (right) representation of the same structure picture:

Rendering representation example

Models and thermal ellipsoids
In Diamond versions 1 and 2, the model (ball-and-stick, space-filling etc.) was a global setting. Since version 3 it can be assigned individually to selected atoms. That means you can display ball-and-stick, space-filling, ellipsoid, and sticks or wires in one and the same picture.

Diamond 3 Multiple Model View

While Diamond versions 1 and 2 had also the limitation that ORTEP-like styles (ellipses and open octants) could only be displayed in flat mode but not in rendering mode, where solid ellipsoids are displayed instead.
Since Diamond 3 you have the opportunity to display these styles even in rendering mode with variable line weights for the ellipses and colors for the octant walls. This may be important for instance, if you need to distinguish atom types in black-on-white printings of a rendered structure picture. Like all atom designs, these styles may be assigned to atoms groupwise or individually.

Diamond ORTEP-like styles in rendering mode

(Provisional) summary of visualization features

  • "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.
  • 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.
  • Optionally adjustment of atoms' and bonds' transparencies to site occupation factors.
  • Optionally random distribution of mixed sites' components.
  • Labelling of atoms and bonds. User-defined text, can be placed at arbitrary position of picture.
  • 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).

  • Go to Diamond Features Overview
    Previous: Automatic and batch structure picture creation
    Next: Manual building and designing of a picture