Diamond Version 4 Preview

At the end of 2010/beginning of 2011, the long expected next version of Diamond, our software for crystal and molecular structure visualization, will become available. Please find a list of the new features and enhanced functions below this early-state Diamond 4 screen shot.

Enhanced productivity:
• New mode for much more intuitive exploration of a crystal or molecular structure and to preview neighbouring atoms and molecules.
• Improved evaluation of bonding spheres (connectivity).
• Determination of atom site environments basing upon Dirichlet domains (Voronoi polyhedra).
• Enhanced automatic structure picture creation.
• Several options to use the mouse wheel (enlargement factor, zoom in/out, change atom radii, blow up polyhedra, etc.).
• Definition and application of design schemes.
• Improved building schemes (earlier called "Auto-Build").
• Acceleration of structure picture drawing. Anti-aliasing.
• Improved selection of objects from the structure picture (additive/subtractive selection; selection filter).

Extended functionality for molecules and polymers:
• Use several options to create a packing diagram: cell range, sphere, slab, or slice of molecules.
• Non-bonding contacts and improved handling of H-bonds.
• Connection parameters, usually imported from "_geom_bond_xxx", "_geom_contact_xxx", and "_geom_hbond_xxx" loops in CIF.
• Improved functions to complete molecular fragments, to generate (symmetry-equivalent) molecules, and to search for molecules in the neighbourhood.
• Expand or reduce clusters of molecules.
• Grow or cut molecular fragments or polymers step-by-step sphere by sphere.
• Blow up or shrink multiple coordination spheres around selected atoms (especially for polymers).

New polyhedron functions:
• Atomic environment as new optional criterion to define the coordination polyhedron's atoms.
• Copy and paste of polyhedra between atoms of same site.
• Enhanced construction from atoms or bonds
• Combination or splitting of polyhedron faces by clicking.
• Creation of Voronoi polyhedra.

Searching for structure data:
• Access to the crystal structure database COD ("Crystallography Open Database") including (amongst others) AMCSD ("American Mineralogist Crystal Structure Database") as well as CIF files from the IUCr journals.
• Small database of most frequent (inorganic) structure types, e.g. for "New Structure" function.
• Improved searching of Diamond documents and structure files on your hard disk.

Improved user interface:
• Better integration and correlation of the different views (structure picture, tables, powder pattern, etc.).
• Editing of a structure picture side-by-side with the other pictures' thumbnails in a multiple picture document.
• Enhanced possibilities to preview, resize, and arrange structure picture thumbnails.
• Powder pattern, data sheet (configurable), and distances table beneath structure picture graphics with enhanced correlation possibilities (e.g. distances around atoms currently selected in structure pictures).
• Hierarchical list of atom groups, atom sites, and created atoms of structure picture, e.g. to edit properties and designs or to select from.

More new features:
• History of the latest viewed and/or edited structure pictures.
• Undo/Redo can be done now with multiple steps together, assisted by thumbnail pictures of the previous conditions.
• Full screen view of structure picture.
• Start page with news channel and thumbnails of recently viewed structure pictures.
• More design properties of atoms and bonds. Atom design can be assigned to individual sites.
• Improved recording of structure pictures to create video sequences from.
• Animated POV-Ray pictures or video sequences from POV-Ray pictures.
• User-defined symmetry. Visualization of symmetry elements. (Version 4.1)
• Bond valences. (Version 4.1)
• Optional calculation of powder pattern using Debye formula basing upon the atoms currently present in the structure picture. (Version 4.1)

How to update to version 4
As usual, customers who purchase the current version within six months before the release of version 4.0 will be entitled to update free-of-charge. Customers who already use the current version will be offered an update to the new version at significantly reduced price. Changes and bug fixes to be made in version 4.x will be free-of-charge for customers who purchase version 4.0 or higher.