AN X-RAY DIFFRACTION DATA REDUCTION PROGRAM FOR THE IBM 704 AND 7090

Abstract

This program is intended to provide a completely automatic process for reducing raw single-crystal x-ray diffraction intensity data to the form of structure factors. If desired, the data reduction may be extended to yield normalized structure factors. The program is applicable primarily to data obtained on film with Weissenberg and/or precession goniometers. All programming was done in IBM 704 FORTRAN II language. Binary program decks are available which are independent of any special operating system. The printed output has been contrived to be easy to read and to give the program user easy access to all information necessary for further stages of the structure analysis. Also all informaton required for correction of the initial set of processed data are provided. The program detects some errors in intensity estimates and indexing, and indicates these both in a preliminary error- detection run and in the final output. The magnetic tape output is consistent with the input of useful structure determination and refinement programs.

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Document Details

Document Type
Technical Report
Publication Date
Feb 01, 1962
Accession Number
AD0273719

Entities

People

  • H.g. Norment

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Air Platforms
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Absorption
  • Computer Programming
  • Computers
  • Crystal Structure
  • Crystallography
  • Crystals
  • Data Processing
  • Data Reduction
  • Dictionaries
  • Diffraction
  • Equations
  • Government Procurement
  • Magnetic Tape
  • Military Research
  • Scattering
  • X Rays
  • X-Ray Diffraction

Readers

  • Computer Science.
  • Computer Science/Computer Engineering/Data Science/Digital Signal Processing.
  • Materials Science and Engineering.