Crystallography World Wide

Cuban Crystallographic Software Library (CCSL)

The CCSL Homepage is at http://www.unige.ch/crystal/stxnews/cuba/library/software.htm

Introduction

The assistance of colleagues in Cuba is requested in the creation of a local Cuban crystallographic library of public domain, shareware, electronic information and demonstration software for PC, DOS, and MS-Windows to assist crystallographic and related scientific research. Presently, internet links to the outside world are not of high enough quality to allow the retrieval of crystallographic software over the global scientific research networks. Thus scientific software and information of this type must be obtained by conventional snail mail.

Submitting Software | top

A list of software presently in the Cuban crystallography software library is located (here!) at :-

http://www.unige.ch/crystal/stxnews/cuba/library/software.htm

Please Note that the Crystallographic Nexus Software Library at http://www.unige.ch/crystal/stxnews/nexus/library/software.htm is also sent to Cuba.

If you can contribute public domain, shareware and demonstration software to the library, please send the programs on 3.5" (1.44 Meg) DOS formatted floppy disks to :-

Ariel Gomez
X-Ray Diffraction Lab, Chemistry Division,
CNIC (National Center for Scientific Research),
Ave 25 y 158, Rpto Cubanacan, Playa,
PO Box 6990, Ciudad de La Habana (Havana),
CUBA.

E-mail: xray@infomed.hin.gn.apc.org

Phone: (53-7) 21-01-35
Fax: (53-7) 21-01-35 (not reliable)

It would also assist if you email Ariel in advance so that unnecessary duplication of effort is minimised.

If colleagues know of crystallography software available on the internet and not mentioned in the above World Wide Web page, but it is too inconvenient for them to send by snail mail, please send information on the software (which can then be downloaded and forwarded) to :-

Lachlan M. D. Cranswick
15 Linden Ave,
Heidelberg, Melbourne, Victoria, Australia, 3081.
Phone/Fax: (613) 9455-1345
E-mail: lachlan@melbpc.org.au

List of Programs

ABSORP fortran Code - Feb 1996.
- Calculates f' and f'' based on theoretical work of Cromer and Liberman calculates Rayleigh and Compton cross-section based on McMaster.
- At ftp://ftp.minerals.csiro.au/pub/xtallography/absorb
ADESH Demonstration Software - May 1996.
- Atomistic DEfect Simulation Handler.
- At http://ny.frontiercomm.net/~casa/
ARITVE Fortran Code (and Australian Mirror) - Feb 1996.
- Rietveld Powder X-ray Diffraction Software for Refinement of Glassy Phases
- At ftp://aviion.univ-lemans.fr/pub/fluorlab/ and ftp://ftp.minerals.csiro.au/pub/xtallography/fluorlab
Babel - June 1996.
- Babel is a program designed to interconvert a number of file formats currently used in molecular modelling
- At http://mercury.aichem.arizona.edu/babel.html
BLAF - Bulg. Acad. of Sc.
- 10-Metric Analysis.
CALIB-FITCONV-WAXS
- Deconvolution
Capilliary Loader Postscript Files - Feb 1996.
- Information on semi-automatic loading of powders into Capilliaries
- At ftp://ftp.minerals.csiro.au/pub/xtallography/capilliary-loader
CCP14 - June 1996.
- Powder Diffraction Suite of Programs for Structure Solution
- At http://www.dl.ac.uk/CCP/CCP14/index.html and PC Zipped version is in the PCZIP subdirectory of the ftp site.
Convert for DOS - CRI, New Zealand - Feb 1996.
- http://www.unige.ch/crystal/stxnews/riet/faq/progs/r-conv.htm#dosconvert
- Powder XRD data interconversion
Convert for MS-Windows - Feb 1996.
- Powder XRD data interconversion
- At http://www.unige.ch/crystal/stxnews/riet/faq/progs/r-conv.htm#winconvert
Crystallographica for Windows - Feb 1996.
- Demonstration version of commercial Crystallographica software from Oxford Cryosystems, UK. Tool kit for crystallography including crystal structure drawing package, powder pattern simulation and lots of user-friendly dialogs
- At http://www.demon.co.uk/oxcryo/cgraph
Crystals for DOS - June 1996.
- Single Crystal Software including SIR88, SIR92, SHELXS, CAMERON, etc
- At ftp://darkstar.xtl.ox.ac.uk/pub/crystals
David Hay Powder X-ray Diffraction Software for MS-Windows - Feb 1996.
- Unitcell refinement (celsiz.exe); d-space to/from 2theta (tttod.exe); HKL line calculation (reflex.exe); XRD data smoothing, background and alpha2 stripping (smooth.exe); Powder XRD Data interconversion (tpose.exe)
- At ftp://ftp.minerals.csiro.au/pub/xtallography/david-hay-XRD-software
DBWS 9006 for DOS (and Australian Mirror).
- Rietveld Powder X-ray Diffraction Software
- At ftp://iris.unipress.waw.pl/pub/dmplot and ftp://ftp.minerals.csiro.au/pub/xtallography/dmplot
DBWS-9411 (release 30.3.95) for DOS - Feb 1996.
- Rietveld Powder X-ray Diffraction Software
- Information on how to obtain DBWS-9411 http://www.unige.ch/crystal/stxnews/riet/faq/progs/r-riet.htm#dbws
DICVOL91 (Louer) for DOS
- Powder X-ray Diffraction Indexing software
- Obtainable over the internet as part of the CCP14 at http://www.dl.ac.uk/CCP/CCP14/index.html and PC Zipped version is in the PCZIP subdirectory of the ftp site.
DIF
- Indexing software
DMPLOT for DOS (and Australian Mirror) - Feb 1996.
- Difference Plot Viewer for Rietveld Powder X-ray Diffraction Software
- At ftp://iris.unipress.waw.pl/pub/dmplot and ftp://ftp.minerals.csiro.au/pub/xtallography/dmplot
DRX - Eladio Vila.
DRXWIN for DOS - May 1996.
- Demonstration version of Powder X-ray Diffraction Data Analysis, Search Match and Rietveld Plot Viewer
- At http://147.156.9.201/drxwin
EDDA - Leif Gerward
- Pattern Generation
FIT - Petkov
- Profile Fitting
FAT Rietan for DOS - June 1996.
- Rietveld Powder X-ray Diffraction Software
- At http://www.unige.ch/crystal/stxnews/riet/faq/progs/r-riet.htm#fat-rietan
FULLPROF for DOS - June 1996.
- Rietveld Powder X-ray Diffraction Software
- At http://www.unige.ch/crystal/stxnews/riet/faq/progs/r-riet.htm#fullprof
GSAS for DOS - June 1996.
- Rietveld Powder X-ray Diffraction Software
- At http://www.unige.ch/crystal/stxnews/riet/faq/progs/r-riet.htm#gsas
ITO for DOS
- Powder X-ray Diffraction Indexing software
- At ftp://gserv1.dl.ac.uk/ccp14/pcdos5.0/
LATCO5
- Unit Cell Refinement
Layer for DOS - Feb 1996.
- Digital Single Crystal data viewer for Shelx and CAD4 Raw data - in precession photo format.
- At ftp://ftp.minerals.csiro.au/pub/xtallography/precess
LAZZY-PULVERIX
- Pattern Generation
LEPAGE - Spek
- 10-Metric Analysis.
LINES 2.0 - R.A.de Graaf
- Indexing
LS1 for DOS - 1992.
- Rietveld Powder X-ray Diffraction Software
- "Lutterotti and Scardi, J. Appl. Cryst. (1992). 25, 459-462". E-mail: Paolo.Scardi@ing.unitn.it
LSUCRI for DOS - Oct 1990
- Indexing and Unit Cell Refinement of Powder Diffraction Data.
- At ftp://ftp.minerals.csiro.au/pub/xtallography/pc-lsucri
MODCELL
- Cell transformations.
Molwin for Windows - 1st March, 1994.
- Structure viewing
- At ftp://ftp.minerals.csiro.au/pub/xtallography/molwin
Multan for DOS - 78 or 80??
- Direct Methods
- At file://ftp.chem.indiana.edu/pub/programs/msdos
NBSAIDS83
- Data Evaluation and Database Building
ORTEP III for DOS - Must be run under DOS - June 1996.
- Crystal structure drawing and calculation of corresponding powder pattern.
- At http://www.ornl.gov/ortep/ortep.html
PDF2 - R.Allman(en un disco con LATCO)
Powder Cell 1.8 for DOS - March 1996.
- Crystal structure drawing and calculation of corresponding powder pattern.
- At ftp://ftp.fu-berlin.de/pub/pc/science/chemistry
POWABS - Brian W. Lucas
- 10-Metric Analysis.
PROFIT - Toraya
- Profile fitting.
PROFIT - D.G.Hay (H.Scott)
- Profile fitting.
PWDCSD - Taupin
R2I for DOS - Mar 1996.
- Menu and Graphical Structure Drawing Interface for Shelx - Near Fully Functional Demonstration Copy.
- At ftp://ftp.minerals.csiro.au/pub/xtallography/r2i
Rasmol for Windows - May 1996.
- Software for Viewing PDF Protein Structure Files.
- At http://www.pdb.bnl.gov/software.html
R-CELL - F.N.Blanchard
- Cell transformations.
REDUCT - Werner
- Cell transformations.
SCANIX 2.0 - W.Paszkowicz
- Indexing
SHELX86 for DOS - Also Provided with Crystals
- Single Crystal Direct Methods
- At http://www.lmcp.jussieu.fr/sincris/logiciel/prg-shelxl.html
SHELX93 for DOS - 1993.
- Single Crystal Structure Refinement.
- At http://www.lmcp.jussieu.fr/sincris/logiciel/prg-shelxl.html
SIMULATION/POWDER/DEBYE (2 D)
- Pattern Generation
SIRPOW - C.Giacovazzo
- Structure Determination.
Space Group Explorer (SPE) for Windows - April 1996.
- Program for finding detailed information about the 230 Space Groups.
- Further Information from max@softhard.sk
SR5-LHPM (Riet7) for DOS - June 1995.
- Rietveld Powder X-ray Diffraction Software from CSIRO, Port Melbourne Australia.
- At ftp://ftp.minerals.csiro.au/pub/xtallography/sr5
Stefan Krumm Powder XRD and Clay Analysis software for Windows - Feb 1996.
- WINFIT - Powder X-ray Diffraction profile fitting, size strain analysis.
- THETA - d-spacings to/from 2-thetas.
- REGRESS - Simple regression and correlation analysis; supports Windows clipboard and wmf-files for graphics exchange
- CNTRIFGE - Calculates settling times for grain-size separation by centrifuge methods
- ATERBURG - Program for calculation of settling times, grain diameters, falling heights
- QFAC - calculation of the broadening descriptor "Q" (Reynolds, 1989) for mixed layer clays; separation of mixed-layer and crystallite size, broadening, identification of mixed layer species
- WINSTRUC - calculation of 00l X-ray patterns, structure factors and LP-factors for discrete clay minerals (simulation of different instruments, size-distributions and strain)
- At http://www.geol.uni-erlangen.de/software/winsoft.html
STRUMO - I.D.Brown
- Structure Determination.
Struplo for DOS - April 1996.
- For Crystal Structure Illustrations - R.X. Fischer. HPGL and VRML Capabilities added by A. Le Bail.
- At http://fluo.univ-lemans.fr:8001/
TEXCAM - K.D.Rogers
- Texture
TREOR90 for DOS - MRL/PSU Version Mar 1990
- Indexing and Unit Cell Refinement of Powder Diffraction Data.
- At ftp://ftp.minerals.csiro.au/pub/xtallography/treor
Variable Count Time (VCT) Information for DOS - Hill and Madsen
- Includes XRDTIME.EXE for Determining VCT Counting Time Strategies.
- At ftp://ftp.minerals.csiro.au/pub/xtallography
WPDB for Windows - June 1996.
- PDB 100 Meg Protein Database for Windows. 100 Random structures zip file included.
- At http://www.sdsc.edu/0/CCMS/Packages/wpdb.html
XLAT for DOS (and Australian Mirror) - Version 4.2
- Powder X-ray Diffraction Unit Cell Refinement software
- At ftp://oedipus.llnl.gov/pub/pcxlat
XPAS
XPMA and ZORTEP for DOS - Mar 1996.
- Structure Viewing - with menu and mouse driven (Z)ORTEP software
- Optimised to work with Shelx
- Also reads DBWS and LHPM/RIET7/SR5 Rietveld structure files.
- At http://ix.urz.uni-heidelberg.de/~v54/
XTL-SIZE - A.G.Alvarez
- Crystallite Size
XND
- Rietveld
XRD - G.Kimmel
XRDCALC for Windows - Version 3.1, 1994-1995.
- Demonstration version of XRDCALC for calculating, plotting, managing and manipulating powder diffraction data. Data can be entered via the keyboard or imported from other applications.
- At ftp://ftp.minerals.csiro.au/pub/xtallography/xrdcalc

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19th June. 1996 - Volunteer Maintainer - Acknowledgements