An Integrated Graphical User Interface for Crystallographic Software

Abstract

A graphical user interface¹ (GUI) for the crystallographic data processing program SHARP² has been designed and built from scratch using the hypertext transfer protocol (http). The advantages of this design are as follows. The scripts are easy to write, debug and maintain. The interface is easy for beginners because it uses familiar software such as a web browser and the graphics program “O”, as well as extensive hyperlinks which provide context-sensitive help while preparing input and examining output. Results such as graphs and electron density maps can be presented graphically using the mouse, making it a productivity tool for novices and experts alike. In particular, the systematic use of the residual map (log-likelihood gradient map) speeds up and facilitates the improvement of the heavy-atom model by identification of minor sites and anisotropy. Since the software uses the client-server model, it can be run from any networked computer allowing remote control and remote viewing of crystallographic calculations on distant and nearby computers alike.