CRYSFIRE (sequel to Crys2run) for DOS
- Robin Shirley (r.shirley@surrey.ac.uk)
- General Indexing kit for DOS (works on MS-Windows): Peak Manipulation data evaluation.
- "CRYSFIRE is a simple script-based system for making existing
indexing facilities more accessible to non-specialists, that
runs with minimal demands under MSDOS or Windows. The CRYSFIRE
program (currently v9.33) forms an interactive front end and
offers data enhancement facilities such as self-calibration
for detecting and correcting 2theta-zero errors. From
CRYSFIRE, a target indexing program is selected and a data file
written for the format-translator QDAT. On exit, the run
proceeds automatically using nested scripts via QDAT to the
indexing program, leaving the user looking at indexing
output in a file-editor. Reruns with adjusted parameters
are supported by a family of associated scripts."
- Has interface to and comes with the following DOS based indexing packages:
- Lzon612 (Robin Shirley, Daniel Louer & Jan Visser) (Reference: Shirley, R. & Louër, D. (1978), New powder indexing programs for any symmetry which combine grid-search with successive dichotomy, Acta Cryst., A34, S382.)
"LZON (currently v6.21) forms an addition to the set of
general, automatic indexing programs for PCs, based on the
combined Shirley, Louër & Visser mainframe program LZON
v6L7. It (a) performs an ITOv6 zone-search8, enhanced with
Ishida & Watanabe's PM algorithm1, (b) completes Q(A,B,C,F)
basis sets using Shirley's dominant-zone heuristic, (c)
seeks Q(D,E) solutions for each basis set using exhaustive
dichotomy algorithms from Louër & Shirley's LOSH program7,
and finally (d) returns to Visser's ITOv68 for solution
refinement and evaluation. LZON is best for low-symmetry
monoclinic and triclinic phases, particularly the
pathological dominant-zone cases that can spawn hundreds of
pseudo-solutions. Typical running times are 2-15 minutes on
a 200MHz Pentium. If impurity lines are suspected, up to
Nspuri unindexed lines can be ignored, though this may
increase run times. Specified basis sets can be searched
rapidly with the associated LOSHFZRF7 program (both
programs are supported by CRYS2RUN)."
- Dicvol91 (D. Louër)
(Reference: Boultif, A. & Louër, D. (1991), Indexing of powder diffraction patterns for low-symmetry lattices by the successive dichotomy method, J. Appl. Cryst., 24, 987-993.)
- Ito12 (Jan Visser) (Reference: Visser, J. W. (1969), A Fully Automatic Program for Finding the Unit Cell from Powder Data, J. Appl. Cryst., 2, 89-95)
- Treor90 (Per-Eric Werner) (Reference: Werner, P.-E., Eriksson, L. & Westdahl, M. (1985), TREOR, a Semi-Exhaustive Trial-and-Error Powder Indexing Program for All Symmetries, J. Appl. Cryst., 18, 367-370.)
- Taup (Daniel Taupin) (Reference: Taupin, D. (1973), A Powder-Diagram Automatic-Indexing Routine, J. Appl. Cryst., 6, 380-385.)
- FJZN (Jan Visser & R. Shirley) (Reference: Shirley, R. (2000), A modified version of Visser's ITO zone-indexing program, using the Ishida & Watanabe PM criterion for zone evaluation, (not yet published))
- Kohl (Franz Kohlbeck) (Reference: Kohlbeck, F. & Hörl, E. M. (1978), Trial and error indexing program for powder patterns of monoclinic substances, J. Appl. Cryst., 11, 60-61.)
- LOSHFZRF (Daniel Louer & Robin Shirley) - refer to the above mentioned LZON (Reference: Shirley, R. & Louër, D. (1978), New powder indexing programs for any symmetry which combine grid-search with successive dichotomy, Acta Cryst., A34, S382.)
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- Tutorials on using Crysfire
- Reference: Shirley, R. (1980), in Accuracy in Powder Diffraction, ed. Block, S. &
Hubbard, C. R., NBS Spec. Publ. 567, 361-382.
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