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

CrystalDiffract supports drag-and-drop loading of data files, which can correspond to saved diffraction experiments, crystal structure files, or text files containing real diffraction data.

Imports crystal structural data saved as CrystalMaker binary "crystal" files.

• CMDF (.cmdf, .crystal), CMD5

Imports observed diffraction data saved as text files, in two column, xy format.

• TEXT

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

• CRDF

Diffraction Simulation

CrystalDiffract lets you simulate diffraction patterns from powdered samples crystals, using a choice of X-rays or Neutrons 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:

• Angle-dispersive, with a choice of 2θ, d-spacing or 1/d units
• Time-of-flight (TOF)
• Energy-dispersive (ED)

Simulation controls:

• Wavelength (angle-dispersive diffraction)
• Detector 2θ angle (ED & TOF diffraction) plus neutron flight path (TOF diffraction)
• Peak profile type: Lorentzian, Gaussian, Pseudo-Voigt (variable eta), Delta
• Instrumental peak broadening
• Isotropic particle size and strain (contributions to peak broadening)
• Zero correction and scale factor
• Background (polynomial coefficients)
• Mixture composition (proportions of individual components)
• Site occupancy
• Lattice parameters, including isotropic cell volume
• Minimum d-spacing for reflexion generation
• Maximum number of reflexions

Display Options

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

• Change the plotting order of different patterns (e.g., bring to front, send to back)
• Stack, collapse, or arbitrarily move multiple patterns.
• Reflexion labels (hkl values, d-spacing, x-value, phase name or blank), with minimum-intensity threshold.
• Plot style: lines between points, filled, translucent, markers, lines plus markers
• Marker size, style and colour
• Line width, style and colour

Manipulation & Measurement

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

• Movement (xy offsets)
• Scrolling (left-right)
• Scaling (magnify tool, or real-time separate x and y scalings)

CrystalDiffract lets you measure observed & simulated patterns directly on the screen.

• Arbitrary distances, using the Distance tool.
• Measurement cursor: click and drag to display position, intensity, indexing, etc.
• Reflexion location: enter the indices for a reflexion to have the diffraction pattern scroll to the correct position.
• Browse and sort diffraction data in a listing window.

Data Output

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

• Diffraction Data file.
• Reflexions Listing.
• Structure Factors.
• Profile.

The Diffraction Data file contains a summary of crystal structural data, followed by a comprehensive listing of diffraction data including: hkl values, d-spacing, 2θ, intensity, relative intensity and multiplicity.

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 Structure Factors file is a comprehensive listing of all reflexions (within range), prior to them being "collapsed" into a one-dimensional powder pattern. The file lists Miller Indices, d-spacing, 2&theta, Lorentz-Polarization (Lp) factor, real and imaginary parts of the structure factor and the intensity.

The Profile file lets you export a selected, simulated pattern, to a text file. You specify the channel interval (x-axis resolution) at which the simulated pattern should be sampled, and the results are exported as a text file in x, y1, y2, y3... format (depending on how many datasets 1, 2, 3... are selected).

Graphics Output

CrystalDiffract provides high-resolution printed output.

Support Options

CrystalDiffract 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.