Newsletter

24 November 2015

After some unseasonably-warm conditions, we've just had our first frost of the year: Winter is indeed here. To cheer things up, we've provided a slew of free updates, with some tasty new features - and will be decamping to New England for the next week for the Materials Research Society's Fall meeting. In the meantime, here is a summary of our news and a few tips to help you work more productively.

See us in Boston Next Week

We shall be exhibiting at the Material Research Society's Fall meeting, in the heart of Boston's Back Bay district. Come and visit us in the Hynes Convention Center's exhibits hall. We will be at Booth 929, on the central aisle, close to the Materials "Town Square". Show hours are:-

Tue, 2 Dec:11 a.m. - 5:30 pm
Wed, 3 Dec:11 a.m. - 5:30 pm
Thu, 4 Dec:10 a.m. - 1:30 pm ← Note early close

Would you like a CrystalMaker Workshop?

We would like to be able to organise a dedicated workshop to answer questions from existing customers. This is something that is difficult to organise at a convention, as delegates have a very full programme - and we are typically overwhelmed with interest at our exhibition booth...

Nevertheless, if you have any suggestions for the best way to organise a workshop and/or the best event to showcase it, we would be very grateful - thank you!

Tip: Multiple Undo + Custom Views

Many scientific programs don't bother with the complexity of an "undo" command. That's unfortunate, as having some means to restore earlier states can help encourage experimentation and learning in new software.

CrystalMaker, on the other hand, does offer "undo" capabilities: via menu commands, graphical previews - or the option of bookmarking stages of your work as custom "Views".

Software Updates

Colour by Coordination

Cross-section through a disordered
system, using the new Colour by
Coordination command.

Last week we posted updates to all our software products. As is our usual pattern, these go beyond mere bug fixes to include some useful new features, including a new colour-by-coordination command (CrystalMaker), revised "Delta" function (CrystalDiffract), documentation updates (SingleCrystal) and compatibility changes for OS X 10.11 "El Capitan". Our software versions are now:

Current Software Versions:

Visit our website to download software updates.

Tip: Colorize Your Structure by Coordination

CrystalMaker 9.2.5 lets you automatically colour atoms by coordination number: a great way to visualize changes across a disordered system. To use the new command, simply right-click in the Site Browser to display a contextual menu, then choose: Colour by Coordination. CrystalMaker will apply a rainbow colour scale, ranging from blue (zero coordination) to red (maximum coordination).

To reset your colour changes, right-click in the Site Browser and choose: Colour by Element from its contextual menu.

CrystalMaker Crystallography Cover

CrystalMaker 9's new crystal engineering tools feature on the front cover of this month's issue of the journal, Zeitschrift für Kristallographie.

A full-colour, fourteen-page review article, describes the program's rationale, its history, functionality - and includes research and teaching applications.

Users may be interested to read how this software emerged from a dusty lecture theatre back in the 1990s - before the dawn of the world-wide web, and decades before its rivals... and even made its way into a multi-million dollar gallery at the Natural History Museum, London. Read more in your copy of "ZK" today:-

Palmer, DC (2015) Visualization and analysis of crystal structures using CrystalMaker software. Z. Kristallogr. 230(9-10):559-572

Tip: View CrystalMaker Models on iPhone

Want to manipulate your 3D structure models on your iPhone? Now you can - and without the need for any new software: The latest version (4.4) of Apple's iBooks software lets you manipulate 3D models - in the same way as you can on iPad or OS X. Here's how in five easy steps:-

  1. Export your structure from CrystalMaker 9 as a COLLADA 3D file.
  2. Drag-and-drop your COLLADA file into an empty iBooks Author document.
  3. Launch iBooks on your iPhone.
  4. Connect your iPhone to your Mac, using its USB cable.
  5. Press the Preview button in iBooks Author to copy your new iBook - with its 3D model - to your iPhone.

iBooks for iOS lets you zoom and rotate your CrystalMaker-authored models: it's a fantastic way for sharing your structures. You can have multiple structures in a single "iBook" and combine these with text, graphics and video. It's a great way of combining interactive content with educational material.

iBooks Author is a free authoring package from Apple, available on the Mac App Store. Requires a Mac running OS X 10.10 "Yosemite" or later.

Build and Relax Molecules: Video Tour

Video Tours

Learn how easy it is to build new molecules in CrystalMaker 9 in our latest video tour. The video shows how you can sketch out a new molecule simply by clicking with the mouse to add both atoms and chemical bonds. Hydrogen atoms can be automatically added to the structure in a single step, followed by a full energy minimisation, using our unique - and worry-free - Monte Carlo relaxation technique.

Tip: Adding Hydrogen Atoms

CrystalMaker can automatically add hydrogen atoms to any molecule. The hydrogen atoms are relaxed, resulting in an energy-minimized distribution. All this happens without disrupting the existing molecular structure, making it ideal for working with X-ray structural data.

Use the Transform > Add Hydrogens command to start the process. CrystalMaker assumes you want your structure fully saturated. If not (i.e., if you wish to include double or triple bonds), simply stop the relaxation, select any superfluous hydrogen atoms (e.g., by shift-clicking with the Arrow tool), then delete them. You can now resume relaxing the hydrogens. You can either relax the entire structure, or simply select the atoms you wish to relax (i.e., the new hydrogen atoms) and choose the Transform > Relax Selection command.

Supporting the Royal Society of Chemistry

We are pleased to sponsor the Royal Society of Chemistry's Solid State Group at their Christmas meeting, to be held this year at the University of Kent, Canterbury. Our sponsorship follows a long-running series of event sponsorships, which this year also featured the Materials Chemistry 12 meeting in York, UK, the North American Solid-State Chemistry Meeting in Florida - plus American Chemical Society and Materials Research Society events.

Tip: CrystalDiffract 6.5 Graphics Options

Our interactive powder diffraction program, CrystalDiffract, gained a complete makeover this year. Version 6.5 brought powerful new graphics, preferred-orientation corrections, a smart scroller tool, coloured backgrounds, electron powder diffraction, and much more...

One key improvement is the ability to export high-resolution graphics in a wide range of custom sizes and image formats. The existing software already made it easy to copy vector graphics - one can simply drag-and-drop directly from the graphics window. But what if you want pixel graphics like JPEG or TIFF?

The new software includes a dedicated Graphics Exporter panel (File > Export > Graphics). This provides a range of vector (e.g., PDF and EPS on the Mac) and pixel (TIFF, PNG, JPEG, GIF, etc.) formats. Some formats also now allow the option of transparent backgrounds - and you can control the output size for pixel graphics using a slider control.

Free CrystalViewer® for Students

Some of the best learning takes place outside the classroom: via "learning through play". That's the goal of our free CrystalViewer program, which students are welcome to download and install on their laptops. CrystalViewer comes with a built-in library of 100 key structures - including technologically-important materials, crystal-chemical type structures, important molecular compounds and common minerals.

CrystalViewer will also read from any CrystalMaker 9 binary file - so educators can share their structures with students. Note, however, that CrystalViewer is designed as a basic program for home learning. For classroom instruction, please purchase one of our low-cost CrystalMaker department or campus licences. By doing so, you can help support our further development of CrystalViewer - and provide all your class with a full-featured program. By purchasing a site licence, U.S. educators can demonstrate improved "money spent per student" for their U.S. News and World Report teaching rankings (a critical metric as tuition fees continue to rise).

Tip: Graphics with Transparent Backgrounds

Many users ask about copying graphics with transparent backgrounds. This is possible for certain formats - but users should be aware that many common graphics formats, including JPEG, do not support transparency.

The Mac and Windows versions of CrystalMaker offer different solutions for transparent backgrounds, because of the different graphics technologies used:-

Windows:

Mac:

For reasons of backwards compatibility, the pixel graphics option on the Mac platform does not currently offer transparent backgrounds. However, you can:-

Finally, another option is to include a background image with your structure - so there is not need to remove a background from the copied image.

Order Online and Save

If you're using older versions of our software, please consider upgrading: you'll benefit from great new features, slick new interfaces, improved compatibility with the latest operating systems - and will be able to resume receiving free support and updates. Learn more about the great new features in CrystalDiffract 6.5 and CrystalMaker 9.2 for Mac and Windows. If you order your upgrades online, you'll also benefit from our web discount which increases the more products you order (up to 20% off).

Tip: WYSIWYG Graphics vs Variable Line Thickness

CrystalMaker's Export [Pixel] Graphics command gives you "WYSIWYG" output, where the line widths are based on the current screen size, scaled by the output resolution. You can therefore make lines thicker by increasing the output resolution for a given plot size.

For example, consider the two output images:-

  1. 1000 × 1000 pixels @ 144 dpi ← gives thicker lines

  2. 1000 × 1000 pixels @ 72 dpi   ← gives thinner lines

Note that images 1 and 2 above have the same number of pixels (1000 × 1000); it is only the "resolution" that differs - this is simply a value that is stored in the output file and which is interpreted by CrystalMaker in scaling the line widths. If the two images are displayed at the same screen size, then image 1 will have lines which are twice as thick as image 2.


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