Version 1.60d release notes

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Released June 2007

Version 1.60 includes an interface to the Crystallographica Extension Pack, which contains some of the tools which will appear in the next generation of 32-bit Crystallographica programs. Crystallographica itself remains a 16-bit program and will continue to run under Windows 3.x as well as Windows 9x and NT. However, users with one of the 32-bit flavours of Windows can now install and use the Extension Pack containing the following tools (with more to follow!):

  • XRD File Reader: This component is shared with Crystallographica Search-Match and allows the import of x-ray profile data in various formats. The View / Load Plot... command when a Graph is active will now detect and plot many common file formats. There is also a new procedure described below which reads such data directly into interpreter arrays.
  • CIF Reader: The CIF Reader component is even more robust and forgiving than that included with version 1.53, and also offers the facility to select any one structure from a CIF containing multiple crystals. It is possible to revert to the old 16-bit reader by setting Cif32=0 in the [Module] section of cgraph.ini.

Note: The Extension Pack must be installed separately and is available only to users with Windows 9x or NT 4.0. If it is not installed then these aspects of Crystallographica function as in version 1.53.

New procedure

  • ReadFileData: This procedure allows data to be read from a file directly into interpreter arrays. Many common x-ray data file formats are recognised - for details consult the XRD File Reader installer.

Miscellaneous bugs

A small number of bugs have been fixed for this version. The most significant concerns the atom display colours used by CrystalPlot. In previous versions these were both stored and read with the green and blue components reversed. Now this bug has been fixed, which means that if you read with the new version a CIF created with the old version, the colours will appear incorrectly. A new script FixCols.x is provided to rectify this problem, and the upgrade includes corrected versions of all the distribution CIFs.

Version 1.60d

An oddity which left the initial default crystal in an inconsistent state if this crystal contained no atoms is corrected. The reflat.x script has been updated to use the new Get/SetRecipAxes procedures.

Version 1.60c

The CIF reader now uses the space group number to help in the recognition of the older notation for certain space groups. A newly-licensed demo version no longer prompts the user concerning the running of the demo script.

Version 1.60b

A bug in the CIF writer software, which prevented the correct storage of nuclear isotopes, has been eliminated.

Version 1.60a

The function AbsorptionFactor now correctly returns a value in cm-1 as stated in the documentation - previously the return value was in mm-1.

Complete version history