SingleCrystal is an elegant program designed to make
the world of diffraction, reciprocal lattices and
stereographic projections intuitive, interactive and
fun!
SingleCrystal can simulate X-ray, neutron and
electron diffraction patterns from single crystals,
as well as being able to display reciprocal lattice
sections and stereographic projections.
Key diffraction techniques such as Laue, Precession
& transmission electron diffraction are simulated,
with real-time structure/diffraction rotation and
control over sample thickness and instrumental
parameters.
* CrystalMaker Integration
SingleCrystal is designed to work with CrystalMaker,
reading from saved crystal files to simulate
diffraction properties. The two programs can be
linked, letting you view a crystal structure in one
window, and its diffraction pattern in another. With
CrystalMaker's "Live Rotation Mode" enabled,
rotating the crystal causes its diffraction pattern
to rotate - and vice versa.
* Real-Time Control
SingleCrystal lets you rotate your (virtual) crystal
in real time, by clicking-and-dragging with the
mouse, clicking toolbar "tilt" controls, or using
the keyboard. Precise tilts can be entered, or you
can define a view direction as a plane normal or
lattice vector.
Other controls allow you to change the scale (camera
constant), saturation, sample thickness, wavelength
and other parameters.
* Measure and Explore
SingleCrystal can label reflexions, show systematic
absences, and lets you measure distances and angles
between diffraction spots. You can colour-code your
patterns by intensity, wavelength, or even phase
angle.
Diffraction- and structural data can be browsed and
sorted on screen. You can edit lattice parameters
and site occupancies - and opt to exclude certain
sites from the diffraction calculation.
* Compare Simulated & Observed Data
You can use SingleCrystal as a virtual lightbox:
just drag-and-drop a diffraction image into any
window, zoom in to examine fine details, move or
rotate the image. Use the translucent Ruler,
Protractor and Grid tools to measure your pattern
and copy the results to the clipboard.
Simulated patterns can be superimposed above
observed patterns, for direct comparison. With the
Grid tool, auto-indexing is a breeze: just position
the grid points over your observed pattern (TEM or
Precession photos) and let SingleCrystal calculate
the best-fit orientation and index your diffraction
spots.
* Stereographic Projections
To help you navigate through diffraction space, you
can take advantage of a live stereographic
projection ("stereogram") which can be displayed on
the right-hand side of each diffraction window.
The stereogram shows the angular positions of plane
normals or lattice vectors (zone axes) plotted as
poles and optionally as great circle traces - and is
fully customizable. SingleCrystal can even display
symmetry-related poles and traces.
Stereographic projections for a triclinic crystal
(left) and a cubic crystal (right). The triclinic
stereogram shows the planes 100 and 010 in the [001]
zone, superimposed over a stereonet. The cubic
projection shows symmetry-related planes and their
traces, which were automatically added by
SingleCrystal.
* Data & Graphics Export
SingleCrystal lets you save your work in a
self-contained session file, ready for instant
display next time you use the program. You can also
export diffraction data listings and "Zone Axes"
files - useful for indexing observed patterns.
Diffraction patterns (including background pictures
and measurements) can be printed at high resolution.
You can also copy or export graphics and
stereographic projections in either pixel- or
vector-based formats.
http://www.crystalmaker.com/singlecrystal/
Download File Size:18.9 MB
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