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Collaborative Computational Project Number 14

for Single Crystal and Powder Diffraction

CCP14

Resources for Crystallographic Software Developers

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Scatting Factors] [Space Group Operations Code]
[General Xtal Code]
[Programming Resources]
[Free Tcl/Tk - Tickle] | [Free GNU based Compilers/Software]
[Free OS Portable C GUI tools]
[Free Pascal Compilers]
[Free General Source Code/Algorithm Sites]
[Also refer Maths and Algoirithms]

27th January 2003

The first edition of the IUCr Commission on Crystallographic Computing Newsletter is now available as an Acrobat PDF (~5Meg and 106 pages) (and also as a "degraded" HTML file) at:

http://www.iucr.org/iucr-top/comm/ccom/newsletters/2003jan/

and IUCr mirrors. E.g.,:

Sweden | USA | Australia | Israel | Japan | Russia | South Africa | France

Its main intended audience is that of crystallographic programmers; people who like to look under the bonnet of the programs they are using; and those interested in crystallographic programming. There are also general articles of possible interest to those who use crystallographic software as a black box, and/or interested in topics surrounding crystallographic computing.

The next intended issue is scheduled to appear around June/July 2003. Submission of articles for this next edition are welcome.

Scattering Factor Calculations

Computational Crystallography Toolbox (CCTBX) - Ralf W. Grosse-Kunstleve
Atominfo (obsolescent - replaced by Computational Crystallography Toolbox (CCTBX)) - at Ralf W. Grosse-Kunstleve FTP-Area
Sean Brennan (Email: Bren@slac.stanford.edu) and P.L. Cowan.
"A suite of programs for calculating x-ray absorption, reflection and diffraction performance for a variety of materials at arbitrary wavelengths"
Rev. Sci. Instrum., 63, 850 (1992).

D. Waasmaier and A Kirfel
Acta Cryst. A51, 416 (1995)

  • Incorporated in the latest Math-lab version of Sean Brennan's Scattering Factor software.
Fhkl - at Alain Soyer's Homepage
Fprime - at GSAS Site
Neutron Scattering Lengths on the Web - Alan Munter
Atomic Scattering Factors - Eric Gullikson
  • Contact: EMGullikson@lbl.gov
  • WEB SITE
  • Atomic Scattering Factors. Reference: B.L. Henke, E.M. Gullikson, and J.C. Davis. X-ray interactions: photoabsorption, scattering, transmission, and reflection at E=50-30000 eV, Z=1-92, Atomic Data and Nuclear Data Tables Vol. 54 (no.2), 181-342 (July 1993).
  • Original at http://www-cxro.lbl.gov/optical_constants/

Space Group Operations Code

Also refer to:

Computational Crystallography Toolbox (CCTBX)

GETSPEC - I.David Brown
  • Contact: idbrown@mcmaster.ca
  • Fortran Source Code
  • Deposited at CCP14
  • DOS Menu Driven Calculator for assistance in studying bond valence and length; Bond-valence data table file in CIF format; GETSPEC Spacegroup Sourcecode
  • Deposited at CCP14
  • I.D. Brown Homepage at: http://www.physics.mcmaster.ca/people/faculty/Brown_ID.html
  • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror] 
  • This program calculates the symmetry operators (general positions) and 
special positions for any setting of any space group based on the 
Hall space group symbol which is setting specific  (S.R.Hall (1981) 
Acta Cryst, A37, 517-525).  The input may also be given as a 
Hermann-Mauguin symbol in the setting-specific form used by the 
Inorganic Crystal Structure Database.
SGInfo (obsolescent - replaced by Computational Crystallography Toolbox (CCTBX)) - Ralf W. Grosse-Kunstleve
Space Group Explorer

General Crystallographic Code

CIF - IUCr Crystallographic Information File

Computational Crystallography Toolbox (CCTBX) - Ralf W. Grosse-Kunstleve

ObjCryst++ and FOX - Vincent Favre-Nicolin

Crystallography Source Code Museum - Armel LeBail
GX - Paul Mallinson
Cambridge Crystallography Subroutine Library Documentation (CCSL) - at ILL - P. Jane Brown Cambridge Crystallography Subroutine Library Documentation (CCSL) - at ILL - P. Jane Brown
Larry Finger's FTP site
Joseph H. Reibenspies Web and Software Area - Texan A & M University
Bob Snyder FTP Site - (Archived as xray.alfred.edu ftp site might be disappearing)
Mario Nardelli - Crystallographic Programs and Source Code Mario Nardelli - Crystallographic Programs and Source Code

Programming Resources

Tcl/Tk

Gnu Compilers/Software

Also, refer to Scientific Fortran Links and Creating GNU G77 Fortran Compiler compatible Dynamic Arrays (Automatic Arrays/Dynamic Memory Allocation)

  • g95 Project
    • "The goal of the g95 project is to create a free, open source Fortran 95 compiler. The code has been donated to the Free Software Foundation for inclusion in GCC, the Gnu Compiler Collection."
    • Original at http://g95.sourceforge.net/
PGPLOT Graphics Subroutine Library - Tim Pearson
  • Contact: tjp@astro.caltech.edu
  • WEB SITE
  • "The PGPLOT Graphics Subroutine Library is a Fortran- or C-callable, device-independent graphics package for making simple scientific graphs. It is intended for making graphical images of publication quality with minimum effort on the part of the user. For most applications, the program can be device-independent, and the output can be directed to the appropriate device at run time."
  • Original at http://astro.caltech.edu/~tjp/pgplot/
DISLIN Scientific Data Plotting Software - Helmut Michels
  • Contact: michels@linmpi.mpg.de
  • WEB SITE
  • "DISLIN is intended to be a powerful and easy to use software package for scientists and programmers. DISLIN is free for the operating systems Linux and FreeBSD and for the MS-DOS and Windows 95/98/NT compilers GCC, G77 and LCC. The DISLIN plotting extensions for Java, Python and Perl and the DISLIN interpreter DISGCL can be used freely on all operating systems."
  • Original at http://www.linmpi.mpg.de/dislin/
Numerical Recipes in Fortran - the Art of Scientific Computing
Alternatives to Numerical Recipes.
FORCE Project - Fortran Compiler and Editor - Guilherme Luiz Lepsch Guedes

  • NuTCRACKER - Commercial and supposedly highly recommended by those who claim to be in the know.

OS Portable C++ GUI Toolkits and Libraries

Free Pascal Compilers

General Source Code/Algorithm Sites

Also, refer to Scientific Fortran Links and Creating GNU G77 Fortran Compiler compatible Dynamic Arrays (Automatic Arrays/Dynamic Memory Allocation)

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