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Please note: Functions that are new in version 3 - as compared with version
2.x - or have been enhanced significantly are emphasized.
Diamond 3 Function List
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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 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,
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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 VRML.
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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.
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Configurable table of data sets in a
document.
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Thumbnail overview of structure pictures of
a selected data set or of the whole document.
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Data sheet for comprehensive, data brief
for compact
and configurable textual representation of structure data.
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Printing of selected datasets, data sheet/brief, tables, or structure
pictures. Textual copy of datasets via Windows clipboard for post-processing.
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Export of data sheet/brief 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.
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Optional "Auto-Builder" that creates
pictures automatically or according to a user-defined strategy ("scheme").
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.
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Discussion of connectivity assisted by histograms showing the distribution of
distances between selected atom types, 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.
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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.
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Automatic generation of molecules or completion of fragments which has been
clipped at cell edges.
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Creation of "broken-off" bonds to signal infinitesimal chains, layers, or
3D-frameworks.
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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 to enable safe experimentation with even
high-complicated and unknown structural frameworks.
Visualization:
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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.
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ORTEP-like atom styles (ellipses, octants) in
both flat and rendering mode.
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Optionally fragmentated and two-colored
bonds.
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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.
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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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Generation of H-bonds
.
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Alternative color differentation to visualize oxidation numbers, site
occupation factors etc.
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.
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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.
Exploration:
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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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New 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.
System Requirements
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Personal computer with MS Windows® 98, ME, 2000, or XP (NT® 4.0 on
request)
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Microsoft Internet Explorer 5.01 (or higher)
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Pentium® II compatible processor (or higher)
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64 MByte of RAM (or more)
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Graphics resolution of 1024x768 and 16 bit color depth (or higher)
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CD-ROM drive
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Hard disk with minimum 100 MB free disk space (or more)
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Microsoft compatible mouse
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