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Diamond Function List
This list contains all functions available in version 4.x as well as functions that are new or significantly enhanced in the new version 5 (emphasized in yellow). For functions that have
been added to minor updates 4.x or will be added to 5.x, rsp., have a look on the "Function History..." links on the left side.
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32 Bit MS Windows application with Multiple Document Interface (MDI),
object-oriented menus, toolbars and local popup-menus. Allows 'simultaneous'
handling of multiple structures.
Input and Output:
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Proprietary binary Diamond 3/4/5 Document format (extension .diamdoc) :
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Supports both crystal and molecular structures (i.e. with and without translational symmetry).
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Storage of multiple structure data sets in a document, each with:
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atomic parameters,
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cell parameters and space-group (optional),
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anisotropic displacement parameters,
- connection parameters (bonds, H-bonds, non-bonding contacts)
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chemical and bibliographic data (author, reference, database origin,
etc.).
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Supports multiple structure pictures for a
structure data set.
Saves your own built-up and designed frameworks of crystal structures.
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Compatible with Diamond 2 format (DSF).
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Number of atoms, bonds, polyhedra etc. limited only by RAM.
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Manual input or update of chemical, crystallographic, and bibliographic data.
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Automatic import from data formats:
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CRYSTIN download format created by ICSD or CRYSTMET
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Cambridge Structural Database FDAT format.
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Brookhaven Protein Data Bank format.
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SHELX-93 format.
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Crystallographic Information File (CIF).
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XYZ format (free format with cartesian coordinates),
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SYBYL MOL and MOL2 format,
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Cerius2 (CSSR) format,
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MDL MOL format.
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Export of structure data to:
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CIF,
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SCHAKAL,
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XYZ format.
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POV-Ray assistant to create photo-realistic
scenes with shadows, reflections, textures, background graphics, and more.
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Export of structure picture's 3D world to:
- Wavefront OBJ (plus MTL materials definition file),
- STL (text format),
- VRML 1 (WRL files).
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Export of structure picture's 2D graphics (for post-processing e.g. in a word
processor or graphics application):
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as Windows metafile (WMF, vector-oriented),
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as bitmap (BMP; width, height and resolution user-defined),
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as GIF, JPG, or PNG file, e.g. to link with an HTML document.
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Cut, Copy, or Paste of data sets between
documents (together with associated structure pictures). Enables creation of
small "databases".
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Search for chemical, crystallographic, or bibliographic data:
- in files of selected types in selected directories,
- in "Crystallography Open Database" (COD), including (amongst
others) AMCSD ("American Mineralogist Crystal Structure Database") as well as CIF files from the
IUCr journals,
cf. "www.crystallography.net".
- Small database of most frequent (inorganic) structure types,
e.g. to insert structure data or ready-defined structure pictures from.
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Configurable list of structure data sets in a document:
- as table ("structure list")
- or in collapsed form as "structure info bar".
- Color coding to differentiate structure data sets in a document with multiple structures.
- "Navigation" docking window showing all documents with all structure data sets and all pictures' titles in a tree view.
- [Version 5] Caption bar (showing the current document, structure and picture title) for easily switching to another picture.
- [Version 5] "More Pictures" docking window showing all pictures of current structure data set or of the whole document as thumbnails.
- Thumbnail overview of structure pictures of a selected data set or of the whole document.
- Recent picture list with thumbnails of last edited pictures/documents.
- [Version 5] "Take Picture" and "Continue with new Picture" to easily drop a picture for later processing.
- Data sheet for textual representation of structure data:
- in compact or
comprehensive form
- or with customized selection and order of items.
- "Atom list": Hierarchical list of atoms in structure picture, groupes by atom sites and/or groups or by molecules.
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Printing of selected datasets, data sheet, tables, or structure
pictures. Textual copy of datasets via Windows clipboard for post-processing.
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Export of data sheet and tables as HTML.
Construction:
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Optional assistant that helps to create a
structure picture from scratch or to modify a picture.
- "Auto Picture Creator" - available
in a docking window side-by-side with the structure picture - to interactively change
picture building as well as picture design and viewing direction.
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"Building schemes" (in Diamond 3 called "Auto-Builder") that create
pictures automatically or according to a user-defined strategy.
Useful when visualizing a lot of similar structures.
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Conversion between "crystal" and
"molecular" structures, i.e. adding or removal of cell and symmetry
information.
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Filling of unit cell, multiple cells, any cell range, or boxes or spheres
around selected central atoms.
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Filling of user-defined rectangular areas within the screen.
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Filling of slabs along a plane (hkl or
least-squares) or between a plane and the walls of the coordinate system.
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Selection of atoms to construct sublattices ("Filter").
- Support for disorder parts when searching for
neighbouring atoms and bonds as well as in "Filter" function.
- Creation (and discussion) of atomic
environments, optionally from Dirichlet domains of the atom sites.
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Discussion of connectivity assisted by histograms showing the distribution of
distances between selected atom types and from the
bond parameters, together with automatic calculation and
checking of distance ranges.
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Creation of bonds automatically, basing on connecitivity, or manually by
inserting bonds between two atoms each.
- Adding all atoms (and optionally bonds, H-bonds, contacts)
of atomic parameter lists as well as from connection parameter lists.
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Generation of atoms from parameter list serving as initial atoms for building
up complex frameworks.
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Completion of coordination spheres around selected atoms.
- "Pump up": Generation of multiple spheres
around selected atoms and its reversal ("shrink").
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Automatic generation of molecules or completion of fragments which have e.g. been
clipped at cell edges.
- Definition of molecular units (from atomic parameter list).
- Generation of molecules from molecular units at symmetry-equivalent positions.
- Search for molecules in the neighbourhood of selected atoms or molecules.
- Creation of molecular packings (parallelepiped, sphere, slab, or layer).
- "Grow" and "cut: Expansion and reduction of polymers or molecular fragments.
- Creation of "broken-off" bonds to signal infinitesimal chains, layers, or 3D-frameworks.
Conversion between "broken-off" and normal bonds.
- Definition of H-bond and non-bonding contact connectivity. Creation of H-bonds and
contacts.
- Expansion to neighbouring atoms or
molecules via H-bonds and/or contacts to build up molecule clusters and reversal
("reduce").
- Discussion of contact spheres and expansion
or reduction of molecule clusters with the mouse wheel.
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Cut, copy and paste of structural parts between structure pictures:
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A fragment of a structure picture (or the
whole picture) can be copied.
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The copied fragment can be pasted into a
blank or another picture of the same data set.
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User-controlled dismantling of built-up frameworks.
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Multiple-step Undo and Redo function
(with picture thumbnails) to enable safe experimentation with even
high-complicated and unknown structural frameworks.
Visualization:
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"Design schemes" (a kind of style sheets)
containing picture design and viewing settings for quick-and-easy application to
other structure pictures.
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Layout modes:
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Regular/window,
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for printout, e.g. A4 page size with white background,
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for creation of a bitmap with given x and y dimension and a resolution in dpi.
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Variable zoom factor (enhances "Page view" mode of Diamond 2).
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Models, assigned globally or individually
to single or groups of atoms (allows mixing of different models in one and the
same picture):
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Ball-and-stick (regular),
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ellipsoid,
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space-filling,
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sticks or wires (depending on bond radius).
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Definition of views along special axes or toward special planes.
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Central or parallel projection, depth cueing, and stereo display.
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Photorealistic rendered models with user-defined light source and material
properties (OpenGL).
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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.
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Generation of coordination polyhedra:
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Around central atoms of selected groups or around individually selected
atoms,
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built up from selected ligand atoms,
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optionally with transparent or hatched surfaces.
- Enhanced construction of coordination polyhedra:
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Defining corners and edges by selecting (clicking on) atoms and bonds, rsp.
- Removing of edges to increase triangles to higher polygons.
- Copy and Paste of polyhedron buildings between atoms of same site each.
- Definition of (transparent) lattice
planes and (best) planes or lines through selected atoms.
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Adding of vectors to atoms to indicate e.g. a magnetic moment.
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Alternative color differentation to visualize oxidation numbers, site
occupation factors etc.
- Full screen view (with
window frame, menu, toolbars hidden).
Animation:
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Movement of structure picture:
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Modes:
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Rotation along x-, y-, and/or z-axis,
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horizontal and/or vertical shift within drawing area,
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variation of enlargement factor (from Angstroems to centimeters),
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variation of camera distance (perspective impression).
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Controlled by:
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Mouse (the faster the mouse the faster the rotation etc.),
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keyboard (e.g. one degree rotation per keystroke),
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numerically (input through dialog).
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Optional "Spin" function, i.e. acceleration of movement.
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Continuous movement, which can be interrupted and continued.
- "Grab mode": Arcball rotation of an
atom under the mouse cursor. Shifting with the right mouse button pressed. Changing
the enlargement factor with the mouse wheel.
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Walk-through mode, enabling the
camera/viewer to navigate through the structure picture.
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Recorder that helps to create video sequences, e.g. as AVI files, or a series of images.
- [Version 5]
"Take Image" to quickly save a picture as 2D image into an image buffer.
- Creation of POV-Ray image sequences or videos
from recorded pictures or from animations on a single structure picture.
Exploration:
- [Version 5] "Exploration view" for an interactive study of bonds, H-bonds, or contacts to neighbouring atoms or molecules with distance histogram and table of neighbouring atoms.
- "Neighbourhood preview" of atom under mouse cursor with radius of preview sphere variable with mouse wheel.
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Calculation of powder pattern:
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Variation of diffraction parameters:
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Radiation type: X-ray (laboratory, synchroton), neutron, electron,
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wavelength,
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LP correction,
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2theta range,
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optional profile functions.
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Diffraction diagram (styles, colors and line weights can be configured).
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Table of reflection parameters with zoom in/zoom out and tracking through 2theta range.
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Calculation of distances and angles (incl. standard uncertainties):
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in a configurable table, for selected atom types and a sizeable distances
range,
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around the atom(s) currently selected in structure picture.
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Graphical representation of distances as histogram with color-coded distances.
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Measuring of distances, angles, and torsion angles interactively (incl.
standard uncertainties).
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Measuring of extended geometric features (incl. standard uncertainties):
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Angle between two planes (by hkl or (best) plane through 3 or more atoms),
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angle between two lines,
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angle between a normal of a plane and a line,
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distances of atoms from a plane or a line,
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centroid of a set of atoms,
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planarity or linearity of a set of atoms (distances of constituent atoms from plane/line).
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Properties pane, displays information about:
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Contents of the structure picture (how many created atoms, bonds, polyhedra,
etc.),
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the current "formula sum", that means the number of created atoms associated
to atom groups,
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Info about the object that is selected in the structure picture or in the
(optional) table above the properties pane, e.g. info about an atom of the
parameter list,
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Table of the currently selected objects,
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Distances around the selected atom(s),
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Distances between the selected atoms,
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The center of the selected atoms (centroid),
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The planarity or linearity of the selected atoms and the deviations of the atoms from that plane or line, rsp.,
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Table of atoms assigned to the selected atom of parameter list or selected atom group,
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Table of bonds assigned to the selected bond group (i.e. atom group pair),
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Ligand, edges, and faces informations of the selected polyhedra.
- Dirichlet domain of a selected atom site.
- Neighbouring atoms and vertices of a selected Voronoi polyhedron.
System requirements
To install and run Diamond Version 5.0 or higher, you should have the following system requirements:
- Personal Computer with Microsoft Windows XP, Windows Vista, Windows 7, Windows 8/8.1, Windows 10, or Windows 11 operating system.
(Note: does not run with Windows RT and does not run with Windows 10 when in "S mode".)
- Intel or AMD (or compatible) processor with "x86" instruction set
- 1 GB of RAM
- 3.8 GB of free disk space (12.4 GB with
Crystallography Open Database, COD)
- Graphics resolution of 1024 x 768 pixels with 32,768 colors ("High Color") or higher
(1280 x 800 pixels or more recommended)
- DVD-ROM drive (for installation from DVD)
- Microsoft-compatible mouse
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