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What's New in Diamond Version 5

This article is intended specifically for version 4 users and gives a brief overview of the new and changed functions that come with version 5.0.

Exploration view

In this special view you can check and change the bonding spheres as well as spheres for non-bonding contacts and H-bonds in a manner that is more interactive than just shifting sphere boundaries in distances histograms in the Connectivity and Atomic Environments dialog windows. (The mentioned dialogs are still available.) Most of the picture designing functions are not available in this view, so you can focus on the study of bonding and contact spheres.

Exploration of H-bond spheres, sample 7106313 from COD
Exploration of H-bond spheres, sample 7106313 from Crystallography Open Database. Click on image for original size.

The screenshot shows the main graphics view on the right side and the control window (which can be docked at a different position or float), called Exploration Controller. In the controller, you can choose which property to explore and if to apply to a single atom or the whole molecule or (polymer) fragment. The histogram shows the distances to the neighbouring atoms with the bonding sphere in yellow and the contact sphere in pink.

A bond (or contact or H-bond, rsp.) can be added or removed by clicking the checkmark in the distance table or shifting the boundary in the histogram or by clicking on the bond/contact in the structure picture graphics.

Improved picture creation workflow

There are several commands available to create multiple pictures from a structure data set since version 3 and 4. Version 5 introduces two new commands for a smoother and more intuitive workflow:
Take Picture to simply drop a picture as a copy of the current picture,
Continue With New Picture to leave the current picture object as it is and to continue the study or creation with a new picture object.
This allows you to save impressions of your crystal or molecular structure spontaneously and use the dropped pictures as starting points for more elaborated versions of structure pictures - or simply discard some, if you took too many pictures.

Take Picture icon in main toolbar
New Blank Picture and Copy To New Picture with new commands Take Picture and Continue With New Picture

More Pictures docking window

The More Pictures docking window shows thumbnail pictures of all pictures of the document (or of the current structure only) or all but the current picture. As a docking window (which can also be floating) this overview of pictures beside the one that you are editing in the main Picture Edit view is more flexible than the link thumbnails from version 4.
The More Pictures window complements the Navigation tree as well as the picture tabs and link thumbnails, which are still available.

Caption bar is back

The Caption Bar, known from version 3, is back and offers a better orientation which structure data set and which document the currently edited picture belongs to as well as which additional pictures are available. The tab bar (preferred pictures) and link bar (the rest of the pictures) of version 4 are still available and can be used additionally or alternatively to the caption bar.

Screenshot with More Pictures docking window and Caption Bar
Screenshot with More Pictures docking window and Caption Bar

Screenshot with both Caption Bar and Tab Bar
The Tab Bar known from version 4 is still available - even in combination with the Caption Bar

Picture menu split into "Picture" and "Display"

The Picture menu will now focus on the management of picture objects whereas the new Display menu collects the actual display settings (atom and bond designs, orientation etc.) for a picture that you are editing (or the picture that is marked as selected in the Thumbnails Preview).

Picture and Display menu
Screenshots of Picture menu (with new commands for exploration as well as Take Picture and Continue with New Picture) and the separated Display menu

Import Registry settings from version 4

A new command in the Tools menu helps you to import (selected) settings from version 4 into version 5. This is especially useful to transfer your atom design resources (colors of elements), building and design schemes, recent files and pictures, tables configurations, and more.

File import and export

The new commands Import and Export in the File menu complement the Open and Save commands.
In contrast to versions 4 and prior, the Save and Save Document As command of version 5 save the document (by default) in the same folder where it has been opened from, while Export registers the latest used folder for the next call. With other words: Export now does what Save did before in version 4 and prior. (Nevertheless, you can change the location/folder where to store your data anyway in the Save dialog. You can restore the default behaviour of version 4 in the Tools/Options dialog.)
The Import command creates an empty document and runs the functionality that is already available from the Insert From File command since version 4.

New COD version

A new version of Crystallography Open Database (COD) will be available for Diamond. Due to its size, it is no longer part of the Diamond installation package but can/must be installed from the COD page of the File/Search command/dialog.

DPI awareness

Diamond version 5 now supports high-dpi devices (high resolution screens) natively. (In previous versions the scaling was done by the operating system starting from a regular 96 dpi resolution.)

Take image

The recording of a video sequence (available since version 3) is complemented by the possibility of taking single images (snapshots) and drop them into the image buffer and save them later.
Simply use the new Take Image command from the Tools menu or the corresponding toolbar button to put a snapshot of the current structure picture into the image buffer.
Use the new Tools/Save Images... command to save the images in the buffer as a series of image files or as frames of a video sequence (AVI format).

Take Image toolbar button   Image buffer pane in the status bar
Screenshots of Take Image toolbar button as well as status bar pane indicating the number of images in the image buffer

Update permission time model

With the release of version 5, Crystal Impact will switch over to the update permission time model that it is already using with the Match! phase identification software. The update to Diamond 5 will be free-of-charge for all customers who own a license for Diamond 4.