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.

Symmetry Handling

• Auto-recognition of short and full international spacegroup symbols for all 230 conventional spacegroups, plus all alternate settings listed in the International Tables for Crystallography
• Auto-recognition of Schoenflies symbols and/or spacegroup numbers
• Symmetry Browser allows easy navigation through crystal systems, lattice types and spacegroups, with optional display of unconventional settings and detailed spacegroup information. Spacegroups can be searched, by number, short or full international symbols, or using Schoenflies symbols.
• Symmetry Options dialog allows editing of lattice types, general equivalent positions and origin offsets
• Automatic definition of symmetry-constrained lattice parameters (Constrain lattice parameter option)

Site Data Input

• Site label (6 characters)
• Site occupancy fraction(s) - up to 3 occupants per site, each with fractional occupancy defined. (Site occupancies also imported from CIF, ICSD and CrystalMaker Text files; exported to CrystalDiffract for powder diffraction patterns.)
• Fractional xyz coordinates
• Atomic displacement parameters (Uiso, Uij or Bij)

CrystalMaker requires only the fractional coordinates of atoms in the asymmetric unit - the spacegroup symmetry is used to generate the remaining atoms in the unit cell, out to the range of fractional coordinates defined in the Set Range dialog.

Atom Colours and Radii

• Automatic recognition of element symbols, matching current global element table
• Elements Dialog provides editing of global element specifications, plus import/export of atom colour/radius values
• Preset atom specifications provided for Shannon & Prewitt "crystal radii", covalent tetrahedral & octahedral coordination; Cambridge Structures Database atomic radii; atomic radii

Bonding and Polyhedral Options

• Auto-Generate Bonds option
• List Bonds command - provides bond searches and full, concise, or histogram output around specified sites
• Bond Editor (Edit Bond Specs dialog) allows control over individual bond specifications, including minimum and maximum distances for bonding between pairs of chemical elements.
• Multiple bond specifications for the same element pairs make it possible to distinguish covalent from hydrogen bonding (e.g., H--O versus H...O).
• Automatic generation of polyhedra, following bond generation.

Rendering Options

• Phong rendering model, with full control over ambient, diffuse and specular reflection from atom spheres, bonds, polyhedra and surfaces
• Polyhedral frame highlights
• Ambient and Point light intensities
• Depth Fading - control and extent
• Depth Profiling with real-time zoom control (Mac)
• Perspective view distance
• Stereo-pair plots, with control over image separation and +/- angular separation
• Red/blue stereo - in colour, greyscale or black & white modes with stereo standout and angular separation options

Automatic Model Types

• Ball-and-stick
• Stick
• Space filling
• Wire frame
• Polyhedral - including combinations of the other model types
• Thermal Ellipsoids
• Surface Overlay option - with choice of density fill, dot surface or translucent smooth shading

Model Options

• Extensive choice of photo-rendered or colour/black-and-white atom sphere and ellipsoid styles for individual sites
• User-defined thermal ellipsoid probability value with option of plotting selected sites as spheres of an arbitrary size (e.g., H atoms).
• Extensive choice of bond styles for particular bond specifications (e.g., "C--O"), or for individually- selected bonds.
• User-defined relative bond radii for ball-and-stick and stick model types.
• User-defined sphere radii, including control over ball-and-stick spheres.
• Extensive choice of polyhedral styles for different sites or atoms (Molecule mode).
• Scale line width option for atoms, bonds and polyhedra

Display Options

• Single, or multiple unit cells; user-defined line width, style and colour
• Display of "xyz" or "abc" axial vectors
• Display of atom labels, by element type, site, or for individually-selected atoms. Choice of global site labels, chemical element, atom numbers or z-coordinate display, with user-defined font and positional settings.
• Vectors can be added to any selected atom, in user-specfied orientations [UVW], colour and length
• Lattice plane display (translucent)
• Background pictures
• Background colours and/or gradient fills
• Text boxes, with lines or arrows. Custom-defined colours, fonts.

Molecular Crystal Tools

• Hide "stranded" (underbonded) atoms option
• Hide Molecular Fragments option
• Repair Molecular Fragments option
• Display of optimum unit cell (complete unit cell contents with fully-intact molecules)
• Select Entire Molecule option
• Hide Other Molecules option

Measurement

• Nearest-neighbour bond searches: user-specified search distance from specified sites. Choice of detailed, concise, or histogram display in the Output pane of the Overview window.
• Bonds listing, with coordinates, distances and angles for every site (printed in Bonds output file: File > Export > Bond Data command).
• Screen ruler and real-time distance tool
• Info tool lists coordinates and bonding details for clicked atom; search bonds from site option
• Distance between selected atoms
• Included angle between 3 selected atoms
• Torsion angle between 4 selected atoms
• Distance from selected atom(s) to a displayed lattice plane
• Centre-of-gravity of selected atoms, with distances to centre
• Angles between specified lattice vectors and/or lattice plane normals (Calculate Angle dialog)
• Best-fit lattice plane through selected atoms
• Unit cell volume (printed in Bonds output file)
• Calculated density (Bonds file)
• D-spacings (displayed in Show Lattice Plane dialog)

Manipulation

• Mouse-driven structure rotation
• Mouse wheel support for x, y and z rotation (via keyboard modifiers)
• Accelerated rotation option
• Toolbar rotator pad for rotation through precise angle steps
• Auto Rotate command, provides controlled rotation through pre-controlled rotation sequences, including "jiggle-mode" and continuous rotation.
• Toolbar scale buttons, with accelerated scale option (shift key down)
• User-defined scale (dialog entry)
• Mouse-driven movement of entire structure (Move tool)
• Mouse-driven movement of individually-selected atoms (Arrow tool)
• View down any lattice vector or plane normal (Set View Direction command)
• Display all atoms within a preset range of fractional coordinates - up to the maximum number of atoms. (Range of atoms plotted is not limited to integral numbers of unit cells!)
• Hide atoms by site, element, or individual selection
• Selection of entire molecule containing one selected atom
• Selection of first, second and more nearest neighbours, using the Nearest Neighbour command (iteratively)
• Transform Crystal to Molecule option
• Place Molecule option - inserts a molecular "cluster" (any structure saved as a CrystalMaker molecule binary file) into the current (molecule) structure

Graphics & Video Output

• Vector PICT (user-specfied size and resolution). Copied to the clipboard, or to disc. (Mac version)
• Photo-realistic pixel-rendered TIFF, JPEG, BMP, PNG, etc. (user-specified size and resolution).
• Transparent background option (PC version)
• PDF file (via the Print command, Mac version)
• High-resolution printing
• QuickTime (linear) movies, recording structural manipulation (video recorder as you work). User-defined movie settings (frame rate, compression, etc.)
• Automatic generation of QuickTime Virtual Reality (VR) object movies - with user-defined angle ranges.
• Automatic generation of rotating-structure movies, with user-defined rotation steps, rotation speed, looping, etc.

CrystalMaker can also import a wide range of graphics files, for use as background pictures.

Window Options

• Different structures plotted in different windows.
• Display different views of the same structure in different windows
• Display different structures in the same window (hold down shift key when using the File > Open command)
• Bookmark your favourite views, using the Views pane of the Overview window
• Graphical previews for up to 99 undo levels per window, 100 custom views, and the 100 most-recently opened files
• Tile, Stack and Synchronize Windows commands

Program Limits

Atoms:	(unlimited *)
Sites in asymmetric unit:	(unlimited *)
Polyhedra:	(unlimited *)
Faces per polyhedron:	(unlimited *)
Vertices per polyhedral face:	(unlimited *)
Bonds per atom:	(unlimited *)
Windows:	(unlimited)
Undo levels per window:	99
Custom views per window:	(unlimited)

(* theoretical limit to 2 billion; in practise, only limited by the amount of RAM in your system)

Data Formats

Drag-and-drop text files onto the CrystalMaker icon for immediate plotting. Auto-format recognition means you no longer have to use the Import command.

	in	out
ATOMS	x	-
CCL	x	-
Chem3D Cartesian	x	x
CIF (Crystal. Interchange File)	x	x
CMDF (CrystalMaker binary)	x	x
CMMF (CrystalMaker binary)	x	x
CMTX (CrystalMaker text)	x	x
CSSR	x	-
FDAT (Camb. Structures Database)	x	-
GSAS	x	-
HTML (web page generation)	-	x
ICSD output	x	-
MacMolecule (version 1.x)	x	x
Molfile	x	-
PDB (Protein Data Bank)	x	x
SDfile	x	-
SHELX	x	-
Struplo	x	-
XYZ	x	x

Additional data output options:

• Atom cooordinates listing
• Visible coordination data (coordination groups for each site)
• Crystal (ideal) coordination data
• Distances & angles report (summary of all nearest neighbours, distances & angles for each site)
• Element data (symbols, colours & radii)

Support Options

CrystalMaker 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.