An AVS/Express interface to CCP4

• 1 Introduction
  • 1.1 Previous Work
• 2 Methods
• 3 Examples
• 4 Conclusions and Further Work.
• References

An AVS/Express interface to CCP4

Abstract

This paper describes the integration of programs from the widely used CCP4 macromolecular crystallography package into a modern visualization environment (AVS/Express), which provides a simple graphical user interface, a visual programming paradigm, and a variety of 1, 2 and 3-D data visualization tools for the display of graphical information and the results of crystallographic calculations, such as electron density and Patterson maps. The CCP4 suite comprises a number of separate Fortran 77 programs, which communicate via common file formats. Each program is encapsulated into an AVS/Express macro module, and may be visually linked to others in a network, reflecting the nature of many crystallographic calculations. Temporary files are used to pass input parameters from a graphical user interface to the program module, and also to intercept line printer output, which can be filtered to extract graphical information and significant numerical parameters. These may be passed to downstream modules, permitting calculations to be automated if no user interaction is required, or giving the user the opportunity to make selections in an interactive manner.