NEA-0472: FIREFLY, X-Ray Diffraction Intensities for Powder Patterns

OECD Nuclear Energy Agency / L'Agence pour l'énergie nucléaire

OECD-OCDE

[Program Service | Recent programs]

NEA-0472 FIREFLY. (Abstract last modified 01-DEC-1978)

FIREFLY, X-Ray Diffraction Intensities for Powder Patterns

Abstract Table of Contents:

OPERATING SYSTEM

OTHER RESTRICTIONS

1. NAME OR DESIGNATION OF PROGRAM - FIREFLY.

2. COMPUTER FOR WHICH PROGRAM IS DESIGNED AND OTHER MACHINE VERSION PACKAGES AVAILABLE -

To request or retrieve programs click on the one of the active versions below. A password and special authorization is required.

Explanation of the status codes.

Program-name Package-ID Status FIREFLY-3 NEA-0472/01 Tested

Machines used: Package-ID Orig.Computer Test Computer NEA-0472/01 IBM 360 series IBM 360 series

3. NATURE OF PHYSICAL PROBLEM SOLVED - This program is intended to facilitate x-ray diffraction crystallography. For a given crystal lattice it calculates the volume of the unit cell and optionally, the interatomic distances and/or the intensities of diffracted x-rays, and the angle of diffraction, comparing these with observed values if desired. The distance between the crystal planes is also output for each diffraction angle, theta and also sin(2*theta).

4. METHOD OF SOLUTION - Based on standard formulae.

5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM -
  HKL must be given for each reflection of interest.
  400 sets of Miller indices can be handled.
  2000 atoms in unit cell.
  Any number of atom types
  10 x-ray wavelengths
  Observed angles and observed intensities may also be input.

6. TYPICAL RUNNING TIME - Two seconds for copper. None have exceeded five minutes.

7. UNUSUAL FEATURES OF THE PROGRAM -

8. RELATED AND AUXILIARY PROGRAMS - THIEF and RIFIFI are MERCURY autocode programs upon which this program is based.

9. STATUS
NEA-0472/01: 01-DEC-1978 Tested at NEADB

10. REFERENCES -
- Computer PHysics Communications 5(S)(1973) pp. 328-348.
UKAEA TRG Report 2632(S)
- TRG Report 2185(S).
NEA-0472/01:

11. MACHINE REQUIREMENTS - About 200 kbytes on ICL 4-72.

12. PROGRAMMING LANGUAGE(S) USED -
NEA-0472/01: FORTRAN-IV

13. OPERATING SYSTEM OR MONITOR UNDER WHICH PROGRAM IS EXECUTED - RIOS of ICL 4-72.

14. ANY OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS -

15. NAME AND ESTABLISHMENT OF AUTHOR -
   Dr. I. Ferguson and T.E. Hughes
   Reactor Fuel Element Laboratories
   Springfields, United Kingdom

16. MATERIAL AVAILABLE -
NEA-0472/01:
NEA0472_01.001    LIBRARY DATA (BCD)                                518 records
NEA0472_01.002    LIBRARY CONVERTER (BCD TO BINARY)                  20 records
NEA0472_01.003    SOURCE PROGRAM (F4,EBCDIC)                       2102 records
NEA0472_01.004    RISLEY ROUTINES (F4,EBCDIC)                      1780 records
NEA0472_01.005    RISLEY ROUTINES (ASSEMBLER)                       614 records
NEA0472_01.006    JCL                                                42 records
NEA0472_01.007    SAMPLE PROBLEM INPUT DATA                        1121 records
NEA0472_01.008    SAMPLE PROBLEM PRINTED OUTPUT                    6435 records

17. CATEGORIES -

- Q. Materials.

Keywords: CRYSTAL LATTICES, X-RAY DIFFRACTION

Home - About Us - Work Areas - Data Bank - Publications - Press Room - List of acronyms - Search