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CCP14

Methods, Problems and Solutions

Available Software for Powder Diffraction Indexing including a Literature Search List

The CCP14 Homepage is at http://www.ccp14.ac.uk

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Refer Also: [Powder Data Conversion Software] | [Powder Data Visualisation] | [Peak Find/Profiling Software] | [Indexing Software] | [Unit Cell Refinement Software] | [Structure Conversion]

[Summary: Armel Le Bail site, Dicvol for Win95, Ito for Win95, Treor90 for Win95 | CHEKCELL Graphical Powder Indexing Helper Tool - Windows | CMPR Manual Indexing for Tcl/Tk, links to Treor and Dicvol, creates Crysfire files - Windows/UNIX | CRYSFIRE (sequel to Crys2run) for DOS including, Ito, Dicvol, Treor, Taup, Kohl, FJZN, Lzon, LOSH | Crystal Cracker for Windows | EFLECH for PC and UNIX | Kohl/TMO for PC | McMaille for PC | Powder/TAUP for PC,UNIX,VMS | Powder v2.00 for Windows, GUI Interface for Dicvol, Ito, Treor | PowderX for Windows, Treor and DHKL | PROSZKI for DOS, Appleman, Dicvol, Visser/ito, Powder, SPGR, Latcon, Lazy, NewPeak | SCANIX for DOS | VMRIA for Windows | Winplotr for Windows, WinDicvol, WinTreor, Supercel (incommensurate and supercell indexing) for Windows | XRAYSCAN for DOS]

Additions/Corrections/Changes Welcome
(Last update 23rd November 2001: add information on Kohl/TMO Homesite and more references)


Also:


Known Freely Available Software:

Armel Le Bail website - Indexing Software for Win95/Win32 with some custom modifications.

Also:

McMaille (Monte Carlo powder indexing program) for Windows


CHEKCELL Graphical indexing and spacegroup assignment helper tool

CMPR manual indexing written in TCl/TK and fortran (Windows and UNIX)

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. & Lour, 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, Lour & 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 Lour & 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. Lour) (Reference: Boultif, A. & Lour, 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. & Hrl, 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. & Lour, D. (1978), New powder indexing programs for any symmetry which combine grid-search with successive dichotomy, Acta Cryst., A34, S382.)
  • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]
  • 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.

Crystal Cracker

DICVOL - D. Louer and A. Boultif
  • Contact: daniel.louer@free.fr
  • NEW VERSION 2006
  • DICVOL06 is the new version of the dichotomy method for powder pattern indexing
    It offers two options to the user i.e. DICVOL04 and an extended search.

    Both versions available for download via links below

    Binary version for DOS and Windows of Dicvol04 and DICVOL06 powder indexing software. 04 version described in A. Boultif and D. Louer "Powder pattern indexing with the dichotomy method", J. Appl. Cryst. (2004). 37, 724-731. Deposited at the CCP14 website.
  • [UK CCP14 Mirror] | [Canadian CCP14 Mirror]

Kohl / TMO

EFLECH/Index (PC and UNIX)

McMaille (Monte Carlo powder indexing program) for Windows

Powder/TAUP for PC/UNIX/VMS

Powder v2.00 for Windows

PowderX for Windows


PROSZKI for DOS
  • Wieslaw Lasocha (wieslaw@crys.chem.uva.nl)
  • Indexing/Powder Diffraction Toolkit Has interface to and comes with the following DOS based indexing packages:
    • Appleman (Original program was written by : E. Appleman H.T. Evans, Jr., & D. Handwerker adapted for IBM PC and PROSZKI System at Jagiellonian University, Krakow 1989)
    • Dicvol (D. Lour)
    • Visser(Ito) (Jan Visser)
    • Treor (Per-Eric Werner)
    • Powder
    • SPGR (Space Group Information)
    • LATCON (refinement of unit cell)
    • LAZY (powder pattern simulation)
    • NEWPEAK (diffraction pattern analysis)
  • Available at ftp://trurl.ch.uj.edu.pl/PRG/PUB/proszki/

SCANIX for PC
  • Wojciech Paszkowicz (paszk@ifpan.edu.pl)
  • To obtain via E-mail, contact the Author on the above E-mail address.


VMRIA - Victor Zlokazov

WinPlotr for Windows

XRAYSCAN for DOS
  • Jih Shang Hwang (E-mail: hjsspin@ms24.hinet.net)
  • Powder Indexing software (can do cubic, tetragonal, orthorhombic, hexagonal) as described in "XRAYSCAN: An indexing program considering dense spurious peaks in an optimization method" J.S. Hwang, C. Tien, Chinese Journal of Physics, 1996, Vol.34, No.1, pp.47-57
    • Consists of programs: xrayscan.exe, gscan.exe, makexrd.exe, rscan.exe and xview.exe and an RTF file that describes how the program works.
    • Makexrd creates an input file for you after asking a number of questions. In Windows, to input the 2-theta/d-spacing positions, you can use the Windows DOS Window cut and paste trick.
  • Original Website at http://phyhp.phy.ncku.edu.tw/~hjs/hjseng.html
  • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]


A non-Rigourous list of Powder Indexing References Sorted by Date down to 1831

Thanks to Robin Shirley (E-mail: R.Shirley@surrey.ac.uk) for corrections and updates to the reference list (years 1917 to 1982) and Andy Fitch (E-mail: fitch@esrf.fr) for the Kohl indexing software references - 7th May 1999). November 2001 update - add more references from A. D. Mighell and co-workers, R.A. Jacobson and co-workers, G.S. Smith, A. L. Patterson and co-workers; L.K. Frevel and co-workers. November 2001 - add more references from Y. Le Page. Jan 2003 update.

(Including some non-100% relevant references that I want to follow up on later.)
Note that 5 papers were found stating full-profile/whole-profile/whole profile based powder indexing.
Additions/Corrections Welcome


Refer Also: [Powder Data Conversion Software] | [Powder Data Visualisation] | [Peak Find/Profiling Software] | [Indexing Software] | [Unit Cell Refinement Software] | [Structure Conversion]

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