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Diamond Version 4 - New Functions

The table below gives you a summary of the (as compared with version 3.x) new functions in version 4.0 or higher. The last column in the table defines whether the function each has come already in version 4.0 or has come or will come in a later minor update 4.x.

Automatic and batch structure picture creation Version
"Auto Picture Creator" docking pane automatically applies changes in building options, picture design and viewing direction directly to the structure picture. 4.0
Definition and application of "design schemes" (style sheets)  4.0
Enhanced automatic structure picture creation 4.0
"Building schemes" (in Diamond 3 called "Auto-Build") and "Picture Creation Assistant" extended for packing diagram, and contact and H-bond options 4.0
 
Enhanced productivity Version
"Grab mode": New mode for more intuitive rotation, shifting or zooming during exploration of a crystal or molecular structure 4.0
Neighbouring preview of atoms and molecules around the atom (bond, molecule) under mouse cursor 4.0
Several options to use the mouse wheel to change properties (enlargement factor, zoom in/out, change atom radii) or to change surroundings (blow up polyhedra, expand molecule cluster, etc.) 4.0
Improved evaluation of bonding spheres (connectivity) 4.0
"Atomic environment" as additional (optional) criterion when filling a coordination sphere or adding coordination polyhedra 4.0
Determination of atom site environments basing upon Dirichlet domains (Voronoi polyhedra) 4.0
Acceleration of structure picture drawing. Anti-aliasing. 4.1
Improved selection of objects from the structure picture (additive/subtractive selection) 4.0
Selection filter for object types to avoid inadvertent matching of wrong objects 4.1
Atom design can be assigned to individual sites (rather than to atom groups only) 4.1
Extended functionality for molecules and polymers Version
Packing diagram: Several options to create (cell range, sphere, slab, or slice of molecules) and how far to include molecules 4.0
Connectivity dialog: Additional pages to define non-bonding contacts and forimproved handling of H-bonds 4.0
Connection parameters, usually imported from "_geom_bond_xxx", "_geom_contact_xxx", and "_geom_hbond_xxx" loops in CIF 4.0
Improved function to complete molecular fragments. New dialog to generate (symmetry-equivalent) molecules. 4.0
Search for molecules in the neighbourhood of an atom or molecule 4.2
Expand or reduce clusters of molecules 4.0
Grow or cut molecular fragments or polymers step-by-step (that means: sphere by sphere) 4.0
Pump up or shrink multiple coordination spheres around selected atoms (especially for polymers) 4.0
New polyhedron functions Version
"Atomic environment" as new optional criterion to define the coordination polyhedron's atoms 4.0
Enhanced construction from atoms or bonds 4.1 (from bonds)
Combination or splitting of polyhedron faces by clicking 4.2
Copy and paste of polyhedra between atoms of same site 4.2
Creation of Voronoi polyhedra 4.0
Searching for structure data Version
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.
4.0
Small database of most frequent (inorganic) structure types, e.g. to insert data from 4.3
Improved searching of Diamond documents and structure files on your hard disk 4.0
Improved user interface Version
Better integration and correlation of the different views (structure picture, tables, powder pattern, etc.) 4.0
Editing of a structure picture side-by-side with the other pictures' thumbnails in a multiple picture document 4.0
Enhanced possibilities to preview, resize, and arrange structure picture thumbnails 4.0
Color coding of structural parameter sets 4.0
Powder pattern, data sheet (brief or comprehensive), and distances table beneath structure picture graphics with enhanced correlation possibilities (e.g. distances around atoms currently selected in structure pictures) 4.0
Configurable data sheet 4.3
"Atom list": Hierarchical list of atom groups, atom sites, and created atoms of structure picture, e.g. to edit properties and designs or to select from 4.0
New tables for created molecules (or fragments) as well as for bond, H-bond, and contact parameters 4.0
Atomic parameters dialog with report-like representation of atoms (which can be grouped for sites), with items that can be edited directly in the report 4.0
"Recent pictures": Access the latest viewed and/or edited structure pictures - from current as well as earlier Diamond sessions 4.0
"Undo buffer": Undo/Redo can be done now with multiple steps together, assisted by thumbnail pictures of the previous conditions 4.0
Full screen view of structure picture 4.0
Special functions Version
Start page with news channel and thumbnails of recently viewed structure pictures 4.4 or higher
Improved recording of structure pictures to create video sequences from 4.4 or higher
Animated POV-Ray pictures or video sequences from POV-Ray pictures 4.4 or higher
User-defined symmetry. Visualization of symmetry elements. 4.4 or higher
Bond valences 4.4 or higher
Optional calculation of powder pattern using Debye formula basing upon the atoms currently present in the structure picture 4.4 or higher