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 in a later minor update 4.x.
|
"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 |
|
|
|
"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 |
|
Support of disorder parts to avoid unwanted connections between atoms of different parts |
4.6 |
|
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 |
|
Random distribution of mixed sites' components (see "Atom Group and Site Designs" dialog) |
4.6 |
|
|
|
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 |
|
|
|
"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 |
|
|
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 or ready-to-use structure pictures from |
4.3/4.4 |
|
Improved searching of Diamond documents and structure files on your hard disk |
4.0 |
|
|
|
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 |
|
|
|
Improved recording of structure pictures to create video sequences from |
4.5 |
|
Animated POV-Ray pictures or video sequences from POV-Ray pictures |
4.5 |
|
Export of structure picture as 3D model in Wavefront OBJ and STL format |
4.6 |
|
|
|
Note that customers of version 4.x can update free-of-charge to version 5. |
|
Start page with news channel and thumbnails of recently viewed structure pictures |
5.0 |
|
User-defined symmetry. Visualization of symmetry elements. |
5.x |
|
Bond valences |
5.x |
|
Optional calculation of powder pattern using Debye formula basing upon the atoms
currently present in the structure picture |
5.x |
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