Graphical User Interface For SHELXL-93. Go Ueno1, Akihito Yamano1, Tsuneyuki Higashi1, Paul N. Swepston2, 1Rigaku Corporation, X-ray Research Laboratory, 3-9-12, Matsubara-cho, Akishima-shi, Tokyo 196, Japan, 2Molecular Structure Corporation, 3200 Research Forest Dr., The Woodlands, TX 77381, USA
An easy-to-use graphical user interface (GUI) has been developed for SHELXL-93[1]. It is well known that SHELXL-93 is a strong tool in refining problematic structures with a variety of constraint and restraint functions. A suited GUI would enhance the capabilities of the program by reducing efforts to make an instruction file with a pile of commands.
The interface is constructed as an optional utility of a teXsan[2] package by using X- library and Motif toolkit on a Silicon Graphics Workstation. The main window consists of a graphical working area and a menu. In the graphical area, a molecule can be freely rotated, translated and magnified by moving a mouse, while the menu is to select restraint and constraint types and to specify parameters. For instance, a geometrical restraint to fix distance between two atoms during refinement is set up by clicking 'fix distance' button in the menu, followed by picking up associating two atoms out of the graphical area. The interface analyzes the registered conditions and translates them into valid commands of SHELXL-93, making a complete instruction file. The other restraints prepared in the menu are; atom pairs of identical bond length, atoms having same population, atoms sharing a site, atoms on a flat plane and so on. General conditions of calculation, such as number of cycles, weighting parameters, refinement flags for each variable etc. can also be changed in the menu. The refinement is executed by only pushing a RUN button. After the refinement, results, such as an R-value, are shown in a reporting window to assess the present run.
References:
[1] Sheldrick, G. M. (1993) Program for the Refinement of Crystal Structures. University of Goettingen, Germany.
[2] Molecular Structure Corporation, Rigaku Corporation (1997). Single Crystal Structure Analysis Software. Version 1.8.