The ROCKS crystallographic computing system is a general complete integrated and easy-to-use system of programs for macromolecular structure determination. However, it has heretofore been available only on IBM 360 or 370 mainframe computers. This note reports the successful adaptation of the ROCKS system to the DEC VAX series of superminicomputers.The ROCKS system of crystallographic computer programs is described in detail by Reeke (1984). It provides a complete and unified set of programs for film scanning, initial data reduction, sorting and merging, scaling and data correlation, structure factor and least squares, and Fourier and Patterson calculations. A number of different laboratories have used it successfully.The original version of ROCKS was written for the IBM 360 computer. Efficiency and ease of use were more important goals than portability, and it has not previously been possible to run the ROCKS programs on computers other than the IBM 360/370 series. The chief obstacle to portability was the use of large amounts of Assembler language code in certain places to avoid the inefficiency and limitations of Fortran. This code has now been converted to equivalent VAX Fortran and Assembler language, making it possible to run the ROCKS programs on the widely available VAX computers.The VAX version of ROCKS is now a complete system, with one major exception to be mentioned below. It is used routinely in our laboratory for oscillation film processing and other tasks, and has been distributed to several other laboratories. The VAX version is highly compatible with the original version. The reference manual for the 360 version of ROCKS also serves for the VAX version, along with a short document listing operating system procedures and the few minor implementation differences.Three subprograms of 360/370 ROCKS are written largely or entirely in Assembler language, and have not been converted at this time. These are the Fourier, contour, and structure-factor/ieast-squares (including isomorphous replacement) subprograms.Alternatives to the Fourier and contour subprogram exist in the present system. A fast Fourier subprogram using Fourier transform subroutines by Ten Eyck (1973) has been added. It handles all space groups automatically by expanding the input asymmetric unit of data to a hemisphere. The program does not require that sampling intervals be powers of two; however, it does not do skew planes or orthogonal sampling as the original ROCKS Fourier program does. A contouring program which produces output on a plotter, rather than a line printer as in the original version, has also been added. This program was written to be portable, and will eventually be incorporated into the 360 version of
ROCKS.Unfortunately, there is no structure-factor/least-squares program in the current system; this is the most serious limitation of the present VAX implementation. A more portable SFLS program is expected to be incorporated into 360/370 ROCKS in the near future. When this program becomes available, it will be a...