real-time interactive crystallography for macintosh
DEMONSTRATION VERSION
Table of Contents
1. Essential Information
2. Using CrystalMaker Demo
3. Added features of the commercial version
4. More about CrystalMaker
5. Ordering information
1. Essential Information
This demonstration version will run on both regular (68K) Mac's and PowerMacs - it is a "Fat Binary" program, which contains both 68020 code, and PowerMac-native code. The program will automatically detect what sort of Mac you have, and will run the correct code.
(Note for users with regular Macs: The full commercial CrystalMaker package includes a version optimized for math-coprocessors (FPU) - which runs 2-3 times faster than the non-FPU version included with this demo).
• Launch the demo by double-clicking a crystal document, or dragging a document icon onto the CrystalMaker_DEMO icon — or simply double clicking the CrystalMaker_DEMO icon.
• Problems launching the program? If you double-click the application program, and get an error message "The document … could not be opened because the application that created it could not be found", then you need to rebuild your desktop. Restart your Macintosh, holding down the COMMAND and OPTION keys. Click the OK button when the rebuild desktop dialog appears, then try launching the program again.
If the program crashes after launching, there may be a conflict with other programs running, or with control panels/extensions loaded. Try restarting your Macintosh with the SHIFT key held down (this turns the extensions off), then launch CrystalMaker_DEMO again.
2. Using CrystalMaker Demo
Once you've opened a Crystal file, you can rotate the crystal, resize it, view it in different ways, and edit the atoms and symmetry. Here are some of the main features of CrystalMaker:-
Changing the Model Type
- You can switch between: ball & stick, spacefilling, wireframe and polyhedral representations of the crystal, by using the Model menu.
- You can change the way models look on-screen by editing the appearance of atoms and bonds using the Atom Types and Bond Types dialogs.
- CrystalMaker allows you great flexibility in the plotting of polyhedra, and you can assign different polyhedral styles to different sites. Polyhedra can have vertex atoms, can be plotted as solid, shaded, or hollow shapes, or you can even mix "ball-and-stick" representations with polyhedral representations - all using the Polyhedral Types dialog. To change a polyhedral style, select the Polyhedral Types dialog from the Model menu. A list of polyhedral sites is displayed; double-click on the site you wish to edit, and select a new polyhedral style from the style palette displayed.
Altering the Plotting Mode. CrystalMaker lets you operate in one of three different modes:-
- in Photo-Colour mode, models are photo-realistically rendered. Crystals are printed as bitmaps (but you can print at the maximum resolution of your printer), so this option consumes the most memory, although it generally looks best on screen. This mode also allows you to use depth cueing - to simulate effects of atmospheric haze, so that the most distant parts of your crystal "fade-out" into the background.
- in Standard Colour and Black & White modes, atoms, bonds and polyhedra may be represented by stylized elements. This mode is best for preparing diagrams for publication, or for handouts.
Use the Rendering menu to switch between different plot modes, and use the Reflectance, Depth Cueing and Illumination Direction commands to customize the appearance of your plot.
Rotating The Crystal:
For Mouse-driven, interactive rotation: click in the graphics window and hold the mouse button down. The cursor changes from an open hand, to a closed hand. Now drag across the screen… The screen behaves as a "virtual trackball":
- to rotate the crystal about the screen X axis (which runs from left to right), drag the mouse vertically up (or down) the screen.
- to rotate the crystal about the screen Y axis (which runs from bottom to top), drag the mouse horizontally across the screen;
- to rotate about the screen Z axis (out of the screen), hold down the SHIFT key on your keyboard, and drag the mouse in a clockwise, or counter-clockwise sense around the edge of the graphics window.
Using the Rotate Dialog: Select Rotate from the View menu (or Rotator from the Windows menu). To rotate about one of the screen axes, through a specific angle, type an angle in the appropriate box, and click the corresponding axis button. Note: you can also use the arrow keys on your keyboard, to rotate your crystal through the increments specified in the Rotator dialog.
Auto-Rotation: Select Rotate from the View menu, and click Auto Rotate. The crystal will rotate continuously, in increments given by the three angles in the Rotator dialog.
Changing the Plot Range
To change the range of atoms displayed, select Set Range… from the View menu, and type in a range of fractional coordinates for the x, y, and z axes.
Getting Information About The Crystal.
The "Info" window lists atoms by element and site, showing their radii, coordination numbers, and colours. To annotate the crystal plot, select Label Atoms from the Embellish menu.
Customizing Your Plot
The Embellish Menu allow you to add features to your plot. You can label specific sites, by selecting the Label Atoms command. You can also define some sites to be "invisible" by using the Show/Hide Atoms command. A unit cell frame can be plotted around the centre-most unit cell, or alternatively, you can mark the current plot limits using coloured back faces, etc.
Using The ToolBar.
The toolbar (on the R.H.S. of the graphics window) contains the following tools:
1. rotate tool - click and drag to rotate the crystal
2. translate tool - click and drag the plot across the screen
3. info tool - click on an atom or polyhedron for information about it.
To write information to the output window, hold down the OPTION key when you click on atom atom. If you click on a polyhedron, the polyhedral volume will also be calculated, and output to the output window.
4. bond distance tool - measure distances between atoms by clicking on them
OPTION-click the second atom, to write the bond distance to the output window.
5. bond angle tool - measure angles between any three atoms
OPTION-click to write the bond angle to the output window.
6. magnify tool - zoom in on an area of interest, or zoom-out by OPTION- or SHIFT-clicking.
7. zapper tool - make an atom or polyhedron vanish by clicking on it.
8. lasso tool - you can select atoms with the lasso tool, then either delete them (press the delete key), or delete all atoms outside the lasso (press the return key). To cancel a lasso, simply click the mouse button, or press the ESC key on your keyboard.
Using the Info Bar.
The info bar (at the bottom of the graphics window) displays context sensitive information. The three buttons at the extreme L.H.S. are:-
1. zoom out: reduce the scale by 10% and replot the crystal.
2. zoom in: increase the scale by 10% and replot the crystal.
You can click and hold these buttons down, to zoom in or out of your crystal.
3. turn autoscale on: in autoscale mode, the crystal will automatically be scaled to fit the window, regardless of the window size.
Getting Help
Use Balloon Help for more information about individual menu commands.
3. Added Features of the Commercial Version
Compared to your demonstration copy, the full, commercial version of CrystalMaker has a number of added features:-
Flexible data input/output: - will import and export to general text, STRUPLO and MacMolecule files. Easy to create your own text data files for display in CrystalMaker - or edit standard database file output.
Printing: Use the Print Preview dialog to specify how you wish your crystal to be printed; add a title, frame, and specify the print resolution.
Export Graphics: copy to the clipboard in vector format (easy to edit in graphics programs), or as high-quality pixel maps. Export graphics as PICT files - either QuickDraw pictures, or pixel maps. You can specify an area expansion for the destination file or clipboard, in order to ensure maximum quality.
Optimized for maximum speed on your Mac! - Shipped with three different versions: 020 (runs on all Macs with the mc68020 processor, or later), FPU version (2-3 times faster than the 020 version; requires a Math Coprocessor), native PowerPC version (up to 4 times faster than the FPU version!)
Preferences File: customize your copy of CrystalMaker by saving your favourite settings in a preferences file. At any time, you can switch between your current settings, the default ("factory") settings, or your saved preferences.
Crystal Structures Library: over 160 crystal files - just double-click and display. Ideal for teaching!
Fully-comprehensive manual. Over 100 pages. Includes a step-by-step tutorial, menu reference, and handy tips on getting the most out of this program.
Technical Support - and special deals on future upgrades.
4. More About CrystalMaker
CrystalMaker is an intuitive, user-friendly Macintosh program to display and manipulate all kinds of crystal structures in stunning, photo-realistic colour.
Optimized for the Mac: CrystalMaker takes full advantage of the Macintosh interface, with pull-down menus, dialog boxes, user controls, and balloon help.
Build Crystals Fast! Defining a crystal is very simple and requires the minimum of information. Ball-and-stick, space-filling, wire-frame, and polyhedral models are immediately available, and can be extensively customized.
Photo-realistic Displays: In "Photo-Colour" mode, models are photo-realistically rendered, and full (and customizable) depth-cueing is available, to emphasize the 3-d impression.
Flexible Plot Modes: Additional plot modes are available (in colour, and black-and-white) which are particularly suitable for diagrams in journals or lecture handouts. These feature a variety of polyhedral shaded fill-patterns and atom & bond styles.
Real-Time Rotation: A major feature of this program is the intuitive click-and-drag real-time rotation of crystal structures. A "rotator" control panel lets you specify precise rotation angles about the screen axes. You may also specify view directions as lattice vectors, or plane normals. At any time you can change the plot range—and display up to 9000 atoms and 2000 polyhedra. You can also zoom in or out, or specify a scale manually.
Interactive Bond Searching: Information about bonding environments is available on-screen, or may be saved, together with bond angle and nearest-neighbour coordination details, in a text file.
Copy and Paste Images: Copy and paste crystal plots to other programs., or export images in PICT format, as QuickDraw pictures, for editing in drawing programs.
Fast Display of Crystal Files: You can save crystals as double-clickable files, for fast re-display. The program can also import text, STRUPLO and MacMolecule files.
Crystal Structures Library: CrystalMaker comes with a library of over 150 crystal structures files, making it ideal teaching, as well as research.
EASE-OF-USE
• Follows the Macintosh Human Interface Guidelines (unlike some competing products!)
• Easy entry of crystal structures, either by text file, or within the program in a data window.
• Intelligent symmetry operations - just type the spacegroup number, or symbol: accepts international notation, or Schoenflies notation. (You may also edit symmetry directly, by entering the symmetry operators, or "general equivalent positions", allowing you to adapt to highly non-conventional settings).
• Toolbars permit on-screen measurement of bond distances and angles, zoom functions, plot centring, atom "zapper" tool, etc.
• Easy to edit all aspects of the crystal, including bond specifications and atomic radii, colours and fill-patterns
• Most commands accessed by menu
• Balloon help available.
• Fully customizable, with preferences file.
PLOTTING
• Ball-and-stick, space-filling, polyhedral, and wire-frame plotting modes
• Plots virtually any polyhedra (maximum of 12 vertices, and no more than 8 vertices per face)
• Photo-realistic atom, bond and polyhedral shading
• Depth cueing available, to enhance the 3d impression. A control panel lets you customize the amount of "depth fading"
• Full control over all aspects of illumination: light direction; ambient, diffuse, specular reflection coefficients, etc.
• Additional plot modes in standard colour & black-and-white. These are ideal for diagrams in journals or lecture handouts
• Extensive customization possible - can be recorded in a preferences file.
• Print Preview, with full control over print size and resolution.
CRYSTAL MANIPULATION
• mouse-driven, click-and-drag real-time rotation
• specify view direction, as either a lattice vector [UVW], or a plane normal (hkl)
• Rotator control panel lets you enter specific rotation angles about the screen axes
• Cursor-key controlled rotation possible
• Transform the crystal by projecting onto any lattice plane - great for analysing crystal surfaces in different orientations.
• Create surface defects using the atom zapper tool
• Display local atom clusters
STRUCTURE INVESTIGATION
• "Info Window" displays atom colours, names and bonding environment
• Label specific crystallographic sites by name, chemical element, z-coordinate, or atom number
• Measure bond distances and angles on screen: select the bond distance or angle tool from the toolbar, and just click on the relevant atoms.
• Bond search facility available at any time, to display local environments around specified atoms.
• Output to a "bonds" file includes: full listing of all atoms in the unit cell (fractional & orthogonal coordinates), bond distances & angles around each atom in the asymmetric unit; list of bonded atoms in the select range.
INPUT/OUTPUT
• Program can import general text, "Struplo" & "MacMolecule" data files
• Save crystals as double-clickable text, or "Crystal" files.
• Copy crystal images to the clipboard, to be pasted into graphics programs, or some word-processing programs.
• Export images as PICT files: either high-resolution pixel images, or as QuickDraw pictures, which can be edited in drawing programs such as Deneba's Canvas, or Claris' MacDraw.
SYSTEM REQUIREMENTS
The minimum requirements are a Macintosh with mc68020 processor, running System 7.0, and with 2.5 MB of RAM free for the program. CrystalMaker can cope with any screen depth: from black-and-white, to full 24-bit colour. CrystalMaker is fully-compatible with System 7.5, and will run under QuickDraw GX (although it is not GX-savvy).
The full, commercial CrystalMaker package is shipped with THREE different versions, optimized for different processors:-
(1) 020 version: runs on any Macintosh with 68020 processor, or later (e.g., SE/30, LCII, Centris, Quadra, Performa, PowerMac, etc.). Program requires 2-3 MB RAM, depending on your screen size and colour depth.
(2) 020FPU version: runs on all Macs with at least a 68020 processor, and a Math-coprocessor (FPU). This version is 2-to-3 times faster than the 020 version. Program requires 2-3 MB RAM, depending on your screen size and colour depth.
(3) PowerPC version: this version is around 4 times faster than the FPU version! Program requires 3-5 MB RAM, depending on your screen size and colour depth.
5. Ordering Information
CrystalMaker is marketed by:-
LYNXVALE LTD., 20 Trumpington Street. Cambridge, CB2 1QA. England
Tel.: +44 (0) 1223-334-755
Fax.: +44 (0) 1223-332-797
E-mail: sjm21@cus.cam.ac.uk
PRICING
SINGLE-USER LICENCE: includes FPU, non-FPU & powerMac versions, plus Crystal Structures Library.
• Standard Price: 195 pounds sterling
• Academic Price: 125 pounds sterling
NOTE: The single-user licence is for individuals only. It DOES NOT PERMIT more than one person to use CrystalMaker! If you wish others to use CrystalMaker, you may update to a site licence, as detailed below:-
20-USER SITE LICENCE: allows a maximum of 20 copies of the program to be used at the specified site.
Standard Price (max. 20 users): 780 pounds sterling
(additional site licences may be purchased, if necessary).
(THESE PRICES EXCLUDE VAT/SALES-TAX AND SHIPPING CHARGES).
Prices are subject to periodic revision. Call for latest details!
PRICING IN POUNDS STERLING. Lynxvale Ltd. will generally only accept cheques drawn on British Banks. You may send purchase orders. Please contact Lynxvale directly for other payment methods.
FURTHER INFORMATION
Contact: Dr David C Palmer, Dept. Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, ENGLAND
