chem cryst
CRYSTALS Software
University of Oxford

This web page shows some of the new features of Crystals for Windows.

I am extremely grateful to the CRYSTALS users who have tested and passed on their comments and ideas when working with the new interface.
I am particularly grateful to Lachlan Cranswick for constantly nagging for changes, and Ibrahim Tahir and Thierry Maris for being guinea-pigs for very early versions of the program.

Users can see a representation of their current model structure at all times. This structures can be rotated and zoomed, and can also be used to interface with some of the functions of CRYSTALS.
Nearly all interaction with the user interface is controlled from the CRYSTALS scripting language, thus making options such as menus and window layout modifiable and extensible - without having to recompile the source.
This image shows a context-sensitive menu (right-click on an atom). Because more than three atoms have been selected (left- click on an atom) we have the option to restrain the atoms to lie on a plane.

All of the old crystals commands are available through the command line in the main window. An updated version of Cameron was required to bring it onto the Windows platform. This new version behaves identically to the old DOS version, but has the advantage that it can be controlled by the CRYSTALS scripting language due to closer integration of the two programs.

Scripted dialog boxes provide a much more intuitive way to enter information than the old SCRIPTS 'Question and Answer' method. The layout, default values and behaviour of all dialog boxes is controlled by scripts so that they may be adjusted to suit local languages and preferences.

The old ROUTINE script is probably one of the most widely used. For most structure solution and refinements, it will guide the user to a publishable structure within a short time. One of the problems with ROUTINE is that for non-routine structures it is difficult to fix any problems that occur during an analysis, whilst staying in the general scheme of this useful script.
The new script makes use of the extra options that can be presented to you using a graphical interface. It uses the same logic as the old ROUTINE script to decide what to do next, but then offers this to you as a default choice from a list of options. This gives you much more freedom to investigate and resolve problems as they occur in your analysis.