Technical Specifications

File Input

SingleCrystal supports drag-and-drop loading of data files, which can correspond to saved diffraction experiments, crystal structure files, or observed diffraction images.

Imports crystal structural data in the following formats:

• CMDX (CrystalMaker X document)
• CMDF (CrystalMaker 7-9 document)
• CMTX (CrystalMaker text format)
• CIF

Imports observed diffraction data saved as image files all the major still image formats, e.g.,

• JPEG, GIF, TIFF, PNG, PDF, PSD (Mac)

Loads saved diffraction session files, which can contain crystal structural data, simulated diffraction patterns and observed diffraction images.

• SCDX
• SCDF

Crystal Structures Library (Mac)

SingleCrystal includes an integrated library of ~1,000 crystal structures, which is indexed with metadata and searchable. This is a very-high-quality set of professionally-curated structures, derived from the CrystalMaker X collections, with substantial new input. Some 500 mineral structures are included here.

Diffraction Simulation

SingleCrystal lets you simulate multi-phase diffraction patterns from single crystals, using a choice of X-rays, Neutron or Electrons. Intensities are calculated using published atomic scattering factors / neutron scattering lengths, which can be viewed and edited in the program's Scattering Factors preference panel. Site occupancy values and any atomic displacement parameters ("thermal ellipsoids") are also used in this calculation.

Diffraction modes supported:

• Reciprocal lattice sections (including upper layers)
• Weighted reciprocal lattice sections
• Zero-layer & upper-layer Precession patterns
• Laue front-plate, back-plate & cylinder patterns
• Transmission electron microscope (TEM) diffraction patterns with the option of Kikuchi Lines and Powder Rings

Interactive simulation controls (Simulation Inspector):

• Wavelength (range for Laue patterns) and/or microscope voltage (TEM)
• Polarized radiation correction (Laue patterns)
• Crystal thickness (TEM)
• Beam convergence angle (TEM)
• Reflexion spot size
• Intensity saturation
• Volume fraction
• Kikuchi Line intensity (TEM)
• Minimum d-spacing for reflexion generation
• Maximum number of reflexions
• Gamma correction (intensity-greyscale mapping function)

Display Options

You can customize the display of observed and simulated patterns with the following controls:

• High-DPI "Retina" graphics.
• Colour-coded display of intensity, wavelength or phase angle, with opacity control.
• Show/hide systematic absences: lattice, spacegroup, other.
• Show/hide reflexion labels (hkl values), with minimum-intensity threshold.
• Reflexion, label, selection & background colours.
• Colourize observed diffraction image using fixed colour + opacity, or by applying a colour gradient.
• Control observed intensity range using minimum and maximum "threshold" limits, with the option of showing outliers as transparent or saturated regions.

Manipulation & Measurement

SingleCrystal provides real-time controls to manipulate simulated and/or observed diffraction patterns:

• Rotation (real-time multi-touch, mouse, trackpad, Touch Bar, keyboard controls; view direction dialog)
• Scaling (real-time multi-touch, mouse, trackpad, Touch Bar, toolbar and Inspector options)
• Movement (xy offsets)
• Lattice layer control (e.g., reciprocal lattice sections)

SingleCrystal has a plethora of tools for measuring observed & simulated patterns.

• Miller indices, intensity, structure factor - for a clicked reflexion.
• Distances between two clicked reflexions.
• Angles between three clicked reflexions.
• Arbitrary distances, using the Ruler overlay.
• Arbitrary angles, using the Protractor overlay.
• Grid dimensions and angles, using the Grid overlay.
• Auto-indexing, for a loaded diffraction image and its simulation - via the Grid overlay.
• Profile tool for measuring cross-sections of diffraction data, with real-time updates and profile-width adjustment.

Stereographic Projections

SingleCrystal provides very-high-quality stereographic projections of planes, vectors and their traces.

• Add arbitrary poles as vectors or plane normals in any colour.
• Show traces as great circles or small circles (user-specified radius).
• Add all symmetry-related directions, and/or all directions out to a maximum hkl index.
• Group poles by symmetry or N-value.
• Miller-Bravais (four-index) notation is available, as an option, for trigonal and hexagonal crystals.
• Hover the mouse over a pole to display its bearing and elevation.
• Double-click a pole to set this as your view direction.
• Measure angles between any pair of selected poles.
• Click-and-drag the stereogram to smoothly change the crystal orientation.
• Optional rotatable stereonet.
• Customize visibility and labelling of South Hemisphere projections.
• Export stereograms as pixel or vector images.

Data Output

Data can be exported to multiple formats:

• Structure Factors.
• Relative intensities.
• Screen intensities.
• Raw intensities.
• Zone Axes file (for manual TEM indexing).
• Profile output (Ruler Profile).

Graphics Output

SingleCrystal lets you copy your diffraction pattern(s) or stereographic projection to the clipboard - using vector graphics (PDF on the Mac version; WMF on Windows).

You can also export diffraction patterns or stereographic projections to disc, in a choice of pixel or vector formats:

• High-resolution pixel graphics: JPEG, GIF, TIFF, PNG, PSD (Mac), PICT (Mac), etc.
• Vector graphics: PDF (Mac) or WMF (Windows)

Support Options

SingleCrystal comes with full-featured technical support, starting with physical support resources shipped with the program (online help and an illustrated user's guide), and including first-class technical support eligibility for registered users.

• Comprehensive online help system, with index, accessed via context-sensitive help buttons or menu commands.
• Deluxe 200-page user's guide (PDF).
• Self-Guided Tutorials (PDF).
• "What's New?" guide (PDF)
• Video tutorials (onnline)
• First-class technical support for registered users.