KOHL/TMO Powder Indexing software and other powder indexing resources

L. Cranswick l.m.d.cranswick at dl.ac.uk
Sun Nov 25 11:58:02 EST 2001


KOHL/TMO Powder Indexing software and other powder indexing resources

(as powder diffraction is now being applied to proteins - Cc to 
bionet.xtallography)

The most up to date Fortran source code and DOS executable for the 
KOHL/TMO powder indexing program (F. Kohlbeck and E.M. Hoerl - 1978)
is now available on the internet thanks to Prof. Franz Kohlbeck 
at the Vienna University of Technology.  KOHL/TMO can be very 
effective at finding low symmetry cells - Orthorhomic, Monoclinic 
and Triclinic cells - even when all other programs fail.

 http://www.ccp14.ac.uk/ccp/web-mirrors/kohl-tmo/
 http://ccp14.sims.nrc.ca/ccp/web-mirrors/kohl-tmo/
 http://ccp14.semo.edu/ccp/web-mirrors/kohl-tmo/

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A version of Kohl is also provided with Robin Shirley's 
Crysfire powder indexing suite:
  http://www.ccp14.ac.uk/tutorial/crys/

Download:
  http://www.ccp14.ac.uk/ccp/web-mirrors/crys-r-shirley/
  http://ccp14.sims.nrc.ca/ccp/web-mirrors/crys-r-shirley/
  http://ccp14.semo.edu/ccp/web-mirrors/crys-r-shirley/
  
Crysfire is distributed and interlinks with Ito, Dicvol, Treor,
Fjzn, Kohl, Taup, Lzon and Losh.

There is also a new 24th Nov 2001 version of Chekcell for Windows
graphical indexing helper tool for assigning cells and spacegroups
from powder data by Jean Laugier and Bernard Bochu
(Chekcell interlinks with Crysfire)

  http://www.ccp14.ac.uk/tutorial/lmgp/

Download:
  http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/
  http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/
  http://ccp14.semo.edu/ccp/web-mirrors/lmgp-laugier-bochu/

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Other free standing indexing programs with source code are
also available on the web:

ITO (J. W. Visser - 1969), Dicvol (A. Boultif and D. Louer - 1991) 
and Treor (P.-E., Werner, L. Eriksson and M. Westdahl - 1985) 
(with Win95 executables) at Armel Le Bail's website :
  http://sdpd.univ-lemans.fr/also.html
  http://www.cristal.org/also.html
  
CCP14 Mirrors:
  http://www.ccp14.ac.uk/ccp/web-mirrors/armel/also.html
  http://ccp14.sims.nrc.ca/ccp/web-mirrors/armel/also.html
  http://ccp14.semo.edu/ccp/web-mirrors/armel/also.html

As well as TAUP/Powder by Daniel Taupin.  (very effective
for finding high symmetry cells - even when all other 
programs fail - cubic, tetragonal, hexagonal/rhombohedral, 
orthorhombic)

  ftp://hprib.lps.u-psud.fr/pub/powder/

CCP14 Mirrors:
  http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/taupin-indexing/pub/powder/
  http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/taupin-indexing/pub/powder/
  http://ccp14.semo.edu/ccp/ccp14/ftp-mirror/taupin-indexing/pub/powder/

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A summary list of powder indexing programs and suites is at:

  http://www.ccp14.ac.uk/solution/indexing/
  http://ccp14.sims.nrc.ca/solution/indexing/
  http://ccp14.semo.edu/solution/indexing/
  
This includes an updated set of powder indexing relevant
references going back to 1850.  And where possible, now linked
the reference to a web-available reprint.  Primarily to the 
IUCr Journals site which goes back to 1949 - http://journals.iucr.org/

e.g.,

"Indexing of Powder Diffraction Patterns For Low-Symmetry 
   Lattices by the Successive Dichotomy Method",
     A. Boultif, D. Louer,
     Journal of Applied Crystallography, 1991, Vol.24, No.Pt6, pp.987-993 
     http://www.iucr.org/cgi-bin/paper?la0010 

"The definition of the indexing figure of merit M20,",
     P.M. de Wolff,
     J. Appl. Cryst., (1972) 5, 243. 
     http://www.iucr.org/cgi-bin/paper?a09536 

"A Fully Automatic Program for Finding the Unit Cell from Powder Data",
     J.W. Visser
     J. Appl. Cryst., (1969), 2, 89-95. 
     http://www.iucr.org/cgi-bin/paper?a07076 

"Indexing Powder Photographs of Orthorhombic Crystals",
     H. Lipson,
     Acta Cryst, 1949, 2, 43-45. 
     http://www.iucr.org/cgi-bin/paper?a00103 

"A Method for Indexing Powder Photographs, Using Linear 
    Diophantine Equations, and some Tests for Crystal Classes",
     A.J. Stosick,
     Acta Cryst, 1949, 2, 271-277. 
     http://scripts.iucr.org/cgi-bin/paper?a00164 

"Krystallographische und strukturtheoretische Grundbegriffe.",
     P. Niggli,
     (Band 7, 1. Teil, Handbuch der Experimentalphysik, Akademische 
     Verlagsgesellschaft, 1928) 108-176 (paper defining the "reduced cell")

"Kristallstruktur",
     A. Johnsen,
     Fortschritte Mineralog., 5 (1916) 36-40 
     (paper defining the "reduced cell")

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Lachlan.



-- 
-----------------------
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
  Birkbeck University of London and Daresbury Laboratory 
Postal Address: CCP14 - School of Crystallography,
                Birkbeck College,
                Malet Street, Bloomsbury,
                WC1E 7HX, London,  UK
Tel: (+44) 020 7631 6849   Fax: (+44) 020 7631 6803
E-mail: l.m.d.cranswick at dl.ac.uk
WWW: http://www.ccp14.ac.uk/





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