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
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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
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Graphics 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.
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
Assistance
- Online help - HTML based; works with Help Viewer (Mac)
or your default web browser (Windows)
- Context-sensitive help links
- Contextual popup menus
- Tool tips
- Automatic update checking
- Web-based user forums
- Real program package with CD-ROM, 3D glasses and
professionally-printed colour setup guide in a
deluxe DVD-style presentation case.
- Searchable 166-page user's guide, in Adobe PDF
format, available from the program's Help menu.
includes a tutorial, detailed guide, appendices and index.
- Free and ongoing technical support to the
licensed user(s)
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 Supported
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 |
| CSSR | x | - |
| FDAT (Camb. Structures Database) | x | - |
| GSAS | x | - |
| ICSD output | x | - |
| MacMolecule (version 1.x) | x | x |
| Molfile | x | - |
| PDB (Protein Data Bank) | x | x |
| SDfile | x | - |
| SHELX | x | - |
| Struplo | x | - |
| CrystalMaker Text | x | x |
| CrystalMaker Elements | x | x |
| CrystalMaker Binary | x | x |
| CrystalMaker Bonds | - | x |
| CrystalMaker Coordinates Listing | - | x |
| HTML (web page generation) | - | x |
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