Crystallographic resources

Old software manuals

We present here a small collection of manuals for early crystallographic programs, for which we do not have copies of the source code. See also the Software museum for several program packages where the source code is available.

  • AXDA - ANDA (85 pages; numbered page 44 absent - not known whether missing or incorrect numbering)
    • AXDA - ANDA USERS INFORMATION MANUAL; A. L. Bednowitz, Brookhaven National Laboratory; Writeup modified by W. C. Hamilton, February 1969
      Automatic X-ray Data Acquisition and Automatic Neutron Data Acquisition
      AXDA and ANDA are programs written for X-ray and Neutron data acquisition with the BNL Multiple Spectrometer Control System. The basic programs provide the necessary computations for the startup and continuation of a data acquisition run. These programs provide for obtaining data in one of several modes of operation as desired by the experimenter. They have been designed to operate four-circle single crystal diffractometers. But, with small modifications they have also been applied to three-circle and even two-circle diffractometers.
    High resolution (42 MB) Low resolution (3.0 MB)
  • MBLD (45 pages)
    • MBLD; M. S. Gordon and J. A. Pople, mid 1970s
      This program, from a minimal amount of input, builds a standardized geometric model of a molecule, and using standard values of bondlengths, angles, and dihedral angles implicit in the program, calculates the cartesian coordinates of all atoms in the molecule. In addition, options are available which allow the user to choose his own geometric parameters.
    High resolution (27 MB) Low resolution (2.1 MB)
  • X-RAY 67 (181 pages)
    • X-RAY 67 Program system for X-ray Crystallography; for the Univac 1108, CDC 3600/6600, IBM 360/50,65,75, IBM 7094; University of Maryland Technical Report 67-58; December 1967
      The X-RAY System of 1967 is a rewrite of X-RAY-63. It consists of a set of FORTRAN programs all interrelated and sharing mutual data files and data card formats. The programs are structured in two main divisions. The nucleus set (which is identified by the prefix NUC) and the working diffraction calculation set (which is identified by the prefix XY). The nucleus of the system has, in actuality, nothing to do with diffraction calculations, per se, but is rather an essentially FORTRAN sub-system monitor which allows any other FORTRAN program to be integrated into its librarv. The coding for all the X-RAY system has been done in a "neutral" FORTRAN IV and FORTRAN 66 "pidgen" dialect. NUC901 (NUSF) is able to translate the symbolic decks to take care of any individual peculiarities of the IBM 7094, UNIVAC 1107,1108, CDC 3600, CDC 6400, 6600, and the larger IBM 360 series. In addition to the care exercised in assuring the universality of the FORTRAN used, all of the local computer laboratory file numbers, page length, file commands, etc. are coded into carefully marked subroutines of the nucleus. Therefore changes in the diffraction programs are, as far as is known from experience on a few of the above named machines, eliminated.
    High resolution (142 MB) Low resolution (11 MB)