title: A visual data flow environment for macromolecular crystallographic computing.
abstract: This article describes the integration of programs from the widely used CCP4 macromolecular crystallography package into a modern data flow visualization environment (application visualization system [AVS]), 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 macro module, and may be linked to others in a data flow network, reflecting the nature of many crystallographic calculations. Named pipes 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.
authors.affiliation: Structural Biology Laboratory, Salk Institute, La Jolla, California 92037, USA. wild@sbl.salk.edu
authors.forename: D L
authors.initials: DL
authors.lastname: Wild
authors.forename: P A
authors.initials: PA
authors.lastname: Tucker
authors.forename: S
authors.initials: S
authors.lastname: Choe
mesh_terms: D001483:Base Sequence; D003196:Computer Graphics; D018360:Crystallography, X-Ray / Q000379:methods*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D009690:Nucleic Acid Conformation; D009838:Oligodeoxyribonucleotides / Q000737:chemistry; D011487:Protein Conformation; D012984:Software; D014584:User-Computer Interface
chemical_list: D009838:Oligodeoxyribonucleotides