Diamond 4: New polyhedron functions
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Define polyhedron's constituent atoms from atom site environment
Atom site environments can now be used to define a coordination polyhedron (besides fixed-sized
and generic spheres, i.e. basing upon connectivity bonding spheres)
in the "Add polyhedra" function. Additionally it is now possible to take over the
coordination sphere (the bonded neighbouring atoms) of a (central) atom as is, i.e.
without filling the coordination sphere.
Enhanced construction from selected atoms or bonds
Although Diamond offers a lot of settings to create coordination polyhedra
from complicated environments and in spite of the epsilon angle that decides, if
two or more triangles form a higher polygon (polyhedron face), it may become a difficult
task to achieve your desired polyhedron. Besides the method to construct a polyhedron
by collecting the constituent atoms from the selected atoms, you can also construct
it from bonds (between the constituent atoms, i.e. the bonds will be converted to
edges).
Combination or splitting of faces by clicking
Triangular polyhedron faces where you expect to have higher polygons can be combined
simply by clicking the polygon's atoms, or - vice versa - a rectangle or higher
polygon can be split into lower polygons and triangles, if necessary.
Copy and paste of polyhedra between atoms of same site
A more or less manually created coordination polyhedron (using the above mentioned
methods) can be assigned to other atoms in the structure picture belonging to the
same site. In general, you can do a Copy and Paste of polyhedra between atoms of
same site.
Creation of Voronoi polyhedra
Voronoi polyhedra can now be created for selected atoms or atoms of selected sites
basing upon their Dirichlet domains. (Example: magnetite from COD:9013529).
There are several options for the style of the polyhedron as well
as if and how
to show and connect the neighbouring atoms. Infos about a selected Voronoi polyhedron
(neighbouring atoms, distances, bond strengths, solid angles, etc.) are available
from the Properties view.
Go to Diamond 4 Features Overview...
Previous: Extended functionality for molecules and
polymers...
Next: Searching for structure data...
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