Technical Specifications

Program features and operating requirements.

System Requirements

Genuine Mac & Windows Performance. We do not use "lowest-common-denominator" cross-platform porting technologies. Instead, we develop native applications for each platform, using the official developer tools, designed to take full advantage of your hardware and operating system, to deliver an elegant, rich and seamless user experience.

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 saved as CrystalMaker binary "crystal" files.

• CMDF (.cmdf, .crystal), CMD5

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

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

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

• SCDF

Diffraction Simulation

SingleCrystal lets you simulate 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 ASF data file. 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

Simulation controls:

• Wavelength (wavelength range for Laue patterns) and/or microscope voltage (TEM patterns)
• Polarized radiation correction (Laue patterns)
• Crystal thickness (TEM patterns)
• Beam convergence angle (TEM patterns)
• Reflexion spot size
• Intensity saturation
• 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:

• Show/hide systematic absences: lattice, spacegroup, other.
• Show/hide reflexion labels (hkl values), with minimum-intensity threshold.
• Colour-coded display of intensity, wavelength or phase angle.
• Reflexion, label, selection & background colours.
• Background picture (e.g., observed diffraction image).
• Inverse video for background picture.
• Opacity control for background picture.

Manipulation & Measurement

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

• Rotation (real-time mouse, keyboard controls; view direction dialog)
• Scaling (real-time controls; dialog option)
• 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 tool.
• Arbitrary angles, using the Protractor tool.
• Grid dimensions and angles, using the Grid tool.
• Auto-indexing, for a loaded diffraction image and its simulation - via the Grid tool.
• View direction calculator (Mac version).

Data Output

Data can be exported to one of three kinds of text files:

• Diffraction Data file.
• Reflexions Listing file.
• Zone Axes file.

The Diffraction Data file contains a summary of crystal structural data, followed by a comprehensive listing of diffraction data including: hkl values, d-spacing, reciprocal d-spacing, real- and imaginary parts of the structure factor, modulus of the structure factor, phase angle and intensity. You can opt to sort the data by d-spacing, intensity, or hkl value.

The Reflexions Listing file is simply a table of diffraction data (as for the Diffraction Data file), which can be previewed onscreen, sorted by column heading, then save to a text file.

The Zone Axes file is a comprehensive listing of zone axes and their reciprocal lattice vectors, designed to help you index an observed diffraction pattern. For each zone axis, SingleCrystal lists the three shortest reciprocal lattice vectors. These are presented with their d-spacings, reciprocal d-spacings (d* values) plus the angles between the three vectors and the ratios between their various d* values.

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 illustrated user's guide, in searchable PDF format.
• First-class technical support for registered users.