A program for the calculation of X-ray reflection intensities, Part 2

✍ Scribed by I.F. Ferguson

• Publisher: Elsevier Science
• Year: 1975
• Tongue: English
• Weight: 851 KB
• Volume: 10
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(75)90089-2

✦ Synopsis

Title of program: FIREFLY IV Nature of physical problem Catalogue number: AAQC The program, FIREFLY IV, an extension of FIREFLY II, calculates the intensities of X-ray reflections with especial Program obtainable from: CPC Program Library, Queen's reference to the powder method. The program is very flex-University of Belfast, N. Ireland (see application form in this ible and allows the intensity of reflections with given Miller issue) indices to be calculated if the unit cell and its contents are Computer: ICL 4-72;Installation: UKAEA, Risley, UK specified together with the equipment used and, if necessary, temperature and absorption factors. Provision is made for the Operating system: 4j comparison of observed and calculated data. The most signif-Programming language used: FORTRAN IV icant differences from FIREFLY II are that FIREFLY IV can: automatically centre the atoms in the unit cell, deal with High speed storage required: 391 K bytes fractional coordinates and, most important, apply a disper-No. of bits in a byte: 8 sion correction to the calculated intensities. Overlay structure: None No. of magnetic tapes required: 1 Method of solution Other peripherals used: Card reader, line printer The Bragg reflection intensities are calculated by the standard formulae of X-ray diffraction as applied to X-ray powder dif-No. of cards in combined program and test deck: 4551 fraction.