NRCVAX – an interactive program system for structure analysis

Abstract

NRCVAX is a complete system of programs, covering all aspects of crystal structure analysis from data reduction to the presentation of results. The system, which is written in a `neutral' Fortran 77, presently exists in two forms. The first runs on a VAX computer under VMS, on an 80386 PC under UNIX and under IBM VM/CMS and MVS/TSO. The second is an adaptation which runs on PC-XT, AT, PS/2 and comparable microcomputers under MS-DOS. The two versions differ somewhat in structure, but very little in code, operation or functionality except for the graphics. The many options of the programs can be selected in a highly interactive manner and because of this the system is very flexible. Most options are assigned default values, however, and it is usually safe to run the routines with a minimum of user input using the defaults. The system will accept data from a wide variety of sources and has interface routines for several other systems. Graphics in the VAX/UNIX version are based on the widely available Tektronix 4000 series protocol, while the microcomputer version supports most common display adapters. It is also possible to prepare files for a variety of plotters, dot-matrix printers and laser printers. Source code is distributed and it should not be difficult to adapt the system to any computer with virtual memory and a Fortran 77 compiler.