NEA-0472 FIREFLY.

FIREFLY, X-Ray Diffraction Intensities for Powder Patterns

NAME OR DESIGNATION OF PROGRAM, COMPUTER, NATURE OF PHYSICAL PROBLEM SOLVED, METHOD OF SOLUTION, RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM, TYPICAL RUNNING TIME, FEATURES, RELATED AND AUXILIARY PROGRAMS, STATUS, REFERENCES, MACHINE REQUIREMENTS, LANGUAGE, OPERATING SYSTEM OR MONITOR UNDER WHICH PROGRAM IS EXECUTED, OTHER RESTRICTIONS, NAME AND ESTABLISHMENT OF AUTHOR, MATERIAL, CATEGORIES

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1. NAME OR DESIGNATION OF PROGRAM: FIREFLY.

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2. COMPUTERS

To submit a request, click below on the link of the version you wish to order. Only liaison officers are authorised to submit online requests. Rules for requesters are available here.

Program name	Package id	Status	Status date
FIREFLY-3	NEA-0472/01	Tested	01-DEC-1978

Machines used:

Package ID	Orig. computer	Test computer
NEA-0472/01	IBM 360 series	IBM 360 series

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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).

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4. METHOD OF SOLUTION: Based on standard formulae.

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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.

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

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7. UNUSUAL FEATURES: UNUSUAL FEATURES OF THE PROGRAM

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8. RELATED AND AUXILIARY PROGRAMS

THIEF and RIFIFI are MERCURY autocode programs upon which this program is based.

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9. STATUS

Package ID	Status date	Status
NEA-0472/01	01-DEC-1978	Tested at NEADB

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10. REFERENCES

- Computer PHysics Communications 5(S)(1973) pp. 328-348.
UKAEA TRG Report 2632(S)
- TRG Report 2185(S).

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

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12. PROGRAMMING LANGUAGE(S) USED

Package ID	Computer language
NEA-0472/01	FORTRAN-IV

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

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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS

ANY OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS

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15. NAME AND ESTABLISHMENT OF AUTHOR

   Dr. I. Ferguson and T.E. Hughes
   Reactor Fuel Element Laboratories
   Springfields, United Kingdom

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16. MATERIAL AVAILABLE

NEA-0472/01

File name	File description	Records
NEA0472_01.001	LIBRARY DATA (BCD)	518
NEA0472_01.002	LIBRARY CONVERTER (BCD TO BINARY)	20
NEA0472_01.003	SOURCE PROGRAM (F4,EBCDIC)	2102
NEA0472_01.004	RISLEY ROUTINES (F4,EBCDIC)	1780
NEA0472_01.005	RISLEY ROUTINES (ASSEMBLER)	614
NEA0472_01.006	JCL	42
NEA0472_01.007	SAMPLE PROBLEM INPUT DATA	1121
NEA0472_01.008	SAMPLE PROBLEM PRINTED OUTPUT	6435

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17. CATEGORIES

Q. Materials.

Keywords: crystal lattices, x-ray diffraction.