Some crystallographic calculation programs using electronic computers

Abstract

The set of electronic calculation programs offered here aims to facilitate daily problems in crystallographic calculation. They are written in FORTRAN and designed to be run on the BURROUGHS 5500 computer at our University's Electronic Calculation Center; however, they can also be executed on other computers with lesser capabilities through very slight adaptations.

The WORLD LIST OF CRYSTALLOGRAPHIC COMPUTER PROGRAMS (Int. U. of Cryst.) contains references to about 900 programs dedicated to solving structural problems, refining parameters by least squares, indexing powder patterns, etc.—all aimed at bypassing the massive number of operations involved. Nevertheless, simpler programs, such as those solving goniometric calculations and primary exploration tasks—which are frequent and no less laborious in our daily laboratory work—are not to be found.

For instance, the goniometric calculation of a crystal, performed using matrices, takes about 3 to 4 hours with a desktop calculator; with a program, it is resolved in fractions of a second. Other advantages of programming include the necessity of studying all aspects of the case in depth and critiquing every possible facet, avoiding the repetition of similar operations for each mineral studied, and having a previously drafted guideline for various problems, thereby saving planning time. Although several programs have been written, a few are proposed now that are expected to be very useful in Crystallography Laboratories.

Abstract from:

Gómez-Caballero, J. A. (2005). History and annotated index of the Bulletin of the Institute of Geology of the UNAM. Bulletin of the Mexican Geological Society: Centennial Commemorative Volume. Historical Aspects of Mexican Geology, 57I(2), 149-185.

http://dx.doi.org/10.18268/BSGM2005v57n2a3