Crystal Impact outlook to 2017

December 19, 2016

Before the year changes, we would like to take the opportunity to say thank you for your interest in our software in 2016! Both new as well as established customers have made it a very busy year for us again.

In the following we would like to give you a brief outlook what you can expect from Crystal Impact in 2017:

20 year anniversary of Crystal Impact

Our software company was founded in November 1997 by Michael Berndt and Klaus Brandenburg, so in 2017 we will already celebrate the 20th anniversary of Crystal Impact, with occasional discounts or other activities throughout the year.

Diamond

The next two updates 4.4 and 4.5 of Diamond are scheduled for 2017:

The browser for the small database of approximately 100 most frequent inorganic crystal structure types (with datasets from Crystallography Open Database, COD), introduced in most recent version 4.3, will be enhanced as well as prepared pictures will be added to this database.

The recording of structure pictures to create video sequences from will be improved. You will be able to delete unwanted or redundant pictures from a picture buffer before Diamond starts the actual creation of the AVI file.

Besides this, you can create video sequences of POV-Ray pictures or create animated POV-Ray pictures. (The latter means there are animation loop definitions in the POV-Ray scene file itself.)

For a list of more functions to be included in subsequent minor updates 4.x of Diamond, cf. "Diamond Version 4 New Functions".

Match!

For Match! we currently plan some interesting new features in 2017:

The basic aim of the very next version 3.4 will be to provide more and improved functionality for "manual/direct identification": We have learnt that quite a lot of Match! users do not rely on the search/match functionality, because they already know (at least to a large degree) the phases that are present in their samples. Instead, they would like to be able to quickly add specific phases to the match list.

With the new version it will now be possible to add one or more entries directly to the match list, by pressing <Ctrl+E> and entering either the name, the formula sum or the entry number. If more than a single entry matches your criterion, a new dialog will be displayed in which you can select the entry(s) you would like to add to the match list.

In version 3.4 we will also introduce so-called "manual entries". These are entries in the match list that are not present in the reference database but contain information entered from scratch. You can e.g. quickly import a cif-file directly into such a manual match list entry, or manually enter some unit cell parameters only, in order to compare the resulting peak positions to your experimental diffraction pattern.

In this context, we will also add a connection between Match! and Endeavour: From within Match!, it will become possible to run Endeavour and transfer both the experimental peak data (or marked peaks) as well as the (maybe incomplete) crystal structure data contained in a manual entry. As a result, you will be able to process your raw diffraction data with Match! first and then transfer the information to Endeavour for structure solution afterwards.

In addition, a new command will become available to mark all peaks that have not been assigned to matching phases up to now. Another new command will run a search-match based on marked peaks only.

Version 3.4 is currently scheduled for release in January or February at the latest.

During the second quarter of 2017 we hope to be able to release Match! version 3.5. This version will finally add the missing link between raw data processing in Match! and structure solution in Endeavour, by providing indexing of the unit cell parameters (with Treor or Dicvol in the background).

Even for version 3.6 (to be released in the second half of 2017) we already have some raw ideas, but details have not been fixed yet.

Endeavour

As has already been mentioned, we plan to have a more direct connection between Match! and Endeavour in 2017, in order to provide the complete workflow from raw powder diffraction data to structure solution. 

We originally intended to release Endeavour 2 in November or December 2016, but unfortunately we were so busy that we had to postpone this new version to 2017. In addition to the link to Match! mentioned above, Endeavour version 2 will contain the new update subscription model, provide an improved look-and-feel, and replace the outdated "Winhelp" online help by a modern HTML-based system.

Pearson's Crystal Data

The next annual release 2017/18 of Pearson's Crystal Data will become available in late summer 2017. In addition to thousands of new entries, the new version will provide calculated I/Ic-values as well as some improvements regarding that static and dynamic plots functionality that has been added recently.

Office closed

Our office will be closed from December 23 until January 1. In urgent cases, please contact us by e-mail or fax.

We wish you a Merry Christmas and a Happy New Year!
    Klaus Brandenburg and Holger Putz