Collaborative Computational Project Number 14

(CCP14)

For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)

Tutorials

Home About CCP14 What's New Contact CCP14

CCP14 program repository


FTP and WEB sites mirrored using the free WGET for UNIX (and MS-Windows) software
or the free Rsync for UNIX (and sort of for MS-Windows)

[Crystallographic and Related] [Artificial Life/Genetic AlgorithmsResources] [Programming Resources] [Free Tcl/Tk - Tickle] | [FreeGNU based Compilers/Software] [Free OS Portable C GUI tools] [Free General Source Code/Algorithm Sites] [Free Operating Systems Mirrors]

Crystallographic and Related Sites
Please click on Tutorials for help with installation and running many of the programs listed here

ABSOR - Bachir Ouladdiaf
  • Contact: ouladdia@ill.fr
  • WEB SITE
  • Source code for absorption correction for powder diffraction. The program calculates the transmission coefficient versus sin (theta) for various radius ratio.
    Reference to the program should be: D. Schmitt and B. Ouladdiaf, J. Appl. Cryst.31 (1998)620. Deposited on the CCP14 website.
  • [UK CCP14 Mirror] |

Agile Molecule - Programs for Molecular Modeling and Quantum Chemistry - Alexey Nikitin

Ascalaph Program Series

  • Ascalaph Quantum is an interface for the quantum mechanics program PC GAMESS.
  • Ascalaph Designer provides the generation and editing of molecular models.
  • Ascalaph Graphics provides the window interface and 3D graphics.
  • Homepage: Ascalaph

AGM View and AGM Build

  • AGM View - freeware - (Windows and Linux - OpenGL required)
  • 3 Dimensional molecular viewer which shows molecular models and provides some geometry editing capabilities.
  • AGM Build - freeware - (Windows and Linux - OpenGL required)
  • A molecular builder and conformational editor.
    • Geometry editing
    • Lattice building
    • Building of chain molecules
    • Chains with predetermined conformations
    • Charges and atom types according to selected Force Field
  • AGM Build can be used for interactive model preparation for molecular dynamics simulations with package MDynaMix / MDX.
  • The website also contains a commerical extension to AGM Build to include amino acids
Homepage for all programs: http://www.agilemolecule.com/
Contact: agilemolecule@agilemolecule.com

aixCCAD - Richard Dronskowski

Alpha thermal expansion tensor fortran code by S.M. Jessen and Kueppers
  • WEB SITE
  • Thermal expansion tensor fortran code - now available for download on the CCP14 website
  • [UK CCP14 Mirror] |

Ross Angel Crystallographic Software

ANHARM - Hans Boysen

ANSTO GUI LHPM-Rietica for Win32 Rietveld and Related Software - Brett Hunter

Armel LeBail's Website

Crystallography Source Code Museum - Armel LeBail

ESPOIR - Armel LeBail (under the GPL Licence)

AXES for DOS and Windows - Hugo Mandar

AXES for DOS and Windows - Hugo Mandar


Balls and Sticks - Sung J. Kang & Tadashi C. Ozawa
  • WEB SITE
  • (TOYCRATE website) Structure viewing software for polyhedral and balls and sticks. Includes "Ginger" for calibration of 2 theta values from Guinier film and P2XY (P2XY converts postscript data generated by GSAS (POWPLOT) into x-y Coordinates)
  • Main pointer page at http://www.toycrate.org
  • [CCP14 Redirection] |

Davor Balzar's Website

Open Babel - Geoff Hutchison

Len Barbour's X-Seed / XSEED Website

Henry Barwood Powder Film Digitisation Tutorial

BCA (British Crystallographic Association) Collated Crystallographic Spreadsheets in MS Excel format - David Taylor

The Official Beartex Web Site - (Berkeley Texture Package) - Rudy Wenk

A Beartex Site - (Berkeley Texture Package) - Daniel Chateigner Site


B.A. Frenz SPD Single Crystal Suite Website - Commercial - Bert Frenz

BGMN Rietveld - Joerg Bergmann
  • Contact: support@bgmn.de
  • WEB SITE
  • Fundamental Parameters Rietveld program with fully functional demonstration versions. Includes separate publically available EFLECH software for FP peak finding and profiling, which integrates with INDEX indexing software by Joerg Bergmann.
  • Also includes FP FLECH peak finding and INDEX indexing.
  • Original at http://www.bgmn.de/
  • [CCP14 UK Web Mirror] |

Sandy Blake's Crystal Growing webpage

Robert H. Blessing FTP Site

Bond Valence Wizard - Ivan P. Orlov and Konstantin Popov

Paul Boyle's Web area Paul Boyle's FTP area

Brian Toby's Home Page Brian Toby's Software

Bristol University - Crystallography Lab - Jonathan Charmant

Cambridge Crystallography Subroutine Library Documentation (CCSL) - at ILL - P. Jane Brown
  • Contact: brown@ill.fr
  • WEB SITE
  • The Cambridge Crystallography Subroutine Library is a collection of many Fortran routines which will allow you to tailor your own application to do just about everything in crystallography. Documentation of source code.
  • Original at http://www.ill.fr/dif/ccsl/
  • [CCP14 UK Web Mirror] |
Cambridge Crystallography Subroutine Library Documentation (CCSL) - at ILL - P. Jane Brown
  • Contact: brown@ill.fr
  • FTP SITE
  • The Cambridge Crystallography Subroutine Library is a collection of many Fortran routines which will allow you to tailor your own application to do just about everything in crystallography. Tar and Tex files of the source code
  • Original at ftp://ftp.ill.fr/pub/dif/CCSL/
  • [CCP14 UK Web Mirror] |

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

Conscript - M. C. Lawrence

CRYSFIRE Powder Indexing Suite - Robin Shirley

CAOS (Crystal Analysis Operating System) - Riccardo Spagna

CPC (Computer programs in physics and physical chemistry) (at Queens University Belfast)
  • Contact: cpc@qub.ac.uk
  • WEB SITE
  • A repository of programs including crystallographic programs (many of which are by Ian F. Ferguson): STLPLT-CALCOMP, FIREFLY II, FIREFLY IV, XRAY2, FIREBIRD 2, CORECTEX, CORECTSP, FFITEX, GTSPLINE, PLOMAC, COL, POWDER, PLATTSUM, PROVA, SIMULAPO, PLATTSUM2, FIREFLY VI (FIRECOMET), FIRESTAR, NPHZB84, ORIENT, SPHZB86, MORANG, XRLINE, 000A CORRECTION, PROPLT, HABIT, POWDERSPEC, LAUEOR, REX, POWDERSPEC 2, SBGBBG, AUTOX, SERENA, WVM, ABSFAC
  • Homepage at http://www.cpc.cs.qub.ac.uk/
  • 8: Crystallography Software: http://www.cpc.cs.qub.ac.uk/crystal.html#crystal

CRI Convert for DOS/ConvX for Windows - Mark Bowden
  • Contact: m.bowden@irl.cri.nz
  • WEB SITE
  • Powder Data Interconversion Software - CPI, GSAS, Riet7/LHPM, Philips. Deposited at the CCP14 website. VCTconv program will convert Madsen and Hill Variable Count time data into GSAS ESD format.
  • [UK CCP14 Mirror] |

Cross-Sections and Scattering Factor Code, Tables and Software - Sean Brennan

Cross-Sections and Scattering Factor Code, Tables and Software - Sean Brennan


CRUNCH - University of Nijmegen - R. de Gelder and R.A.G. de Graaff


CRUSH - Cambridge University - Martin Dove

CRUSH - Cambridge University - Martin Dove


Crystal Cracker - Kurt Leinenweber

Crystal Impact - Commercial Site - Holger Putz

WinCRYSTALS 2000 (Crystals for Windows Single Crystal Suite) - David Watkin


CSIRO Crystallography FTP Server - Tony Sanderson

DBWS Rietveld - Ray Young

DBWSTOOL - Lucas Bleicher

DERB and DERFFT - Espinat et al. (1993) J. Appl. Cryst., 26, 368-383
  • Deposited at CCP14
  • High Q Powder Diffraction Analysis for PDF/Local Order Determination
  • [CCP14 UK Web Mirror] |

DEBVIN Rietveld and Pulwin PXRD analysis - Sergio Bruckner

DICVOL - D. Louer and A. Boultif
  • Contact: daniel.louer@free.fr
  • WEB SITE
  • Binary version for DOS and Windows of Dicvol04 powder indexing software. As 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] |

Diffax - Michael Treacy

Methods of Solving Crystal Structures - Fan, Hai-fu & colleagues

Crystallography Software - Fan, Hai-fu & colleagues


Robert E. Dinnebier website

DIRAX - Albert J.M. Duisenberg and A.M.M. Schreurs.

Dirdif - University of Nijmegen - Paul T. Beurskens and R. de Gelder

DPLOT - David Hyde

DMPLOT Rietveld Plot Viewer - Stanislaw Gierlotka

DRXWin - University of Valencia - Vicent Primo Martin

DS*SYSTEM - Kenji Okada
  • Contact: kokada@rdc.ricoh.co.jp
  • WEB SITE
  • Solution: ShakePSD, ShakePSDL, Multan
  • Refinement: LSBF
  • Other: Includes other programs such as Parst, Pluto, Thma
  • Structure Solution Reference: "Okada, S.; Okada, K. A DIRECT-SEARCHER Automatic System (Version 4) Running on Windows Personal Computers. Z. Kristallogr. 2000, 215, 131-143."
  • Structure Refinement Reference: "Okada, S.; Okada, K. Detailed Differential Coefficients of Anomalous Dispersion Terms to Derivatives in Least-Squares Refinement for X-ray Crystallography. Comput. Chem. 2000, 24(2), 143-158."
  • Maintained by Kenji Okada at the CCP14 site: http://www.ccp14.ac.uk/ccp/web-mirrors/okada/
  • [CCP14 UK Web Mirror] |

Klaus Eichele's Solid State NMR and Structure Transformation Software

ETHZ Software - Christian Baerlocher

ETHZ Software - Christian Baerlocher


Farhan - Khalid Al-Farhan
  • Contact: farhank@ksu.edu.sa
  • Deposited on CCP14
  • Demonstration version of the Farhan Search Match, Quantative Analysis Software
  • As described in "Khalid A. Al-Farhan (1998) Powder Diffraction.13.3, 1-6."
  • Deposited at CCP14
  • [CCP14 UK Web Mirror] |

Fityk - Marcin Wojdyr and Stanislaw Gierlotka
  • Contact: wojdyr@if.pw.edu.pl
  • GPL'd Peak profiling software for powder diffraction. Source code and Windows/Linux binaries.
  • Original at http://www.unipress.waw.pl/fityk/
  • There is no current mirror as yet. CCP14 will undergo the process of rehaulling its mirroring scripts.

EUHEDRAL (previously called FaceLift) - Martin Lutz, Bijvoet Center - Utrecht University

EUHEDRAL (previously called FaceLift) - Martin Lutz, Bijvoet Center - Utrecht University


Fortran Friends - Kate Crennell

Fullpat - Steve Chipera and Dave Bish

Fullprof Suite for Rietveld Analysis, Powder Indexing, Visualisation and much more - Juan Rodriguez-Carvajal, WinPlotr Interface - Thierry Roisnel, GFourier - Javier Gonzalez-Platas
  • Contact: Fullprof Team
  • The FullProf Suite (for Windows and Linux) is formed by a set of crystallographic programs (FullProf, WinPLOTR, EdPCR, GFourier, etc...) mainly developed for Rietveld analysis (structure profile refinement) of neutron (constant wavelength, time of flight, nuclear and magnetic scattering) or X-ray powder diffraction data collected at constant or variable step in scattering angle 2theta.

  • The original website is here at www.ill.fr/dif/Soft/fp/index.html
  • Mirrored here at CCP14 Fullprof Suite

    This includes all associated programs and tutorials with the Fullprof Suite


Nicholas Glykos software
  • Contact: glykos@imbb.forth.gr
  • Website
  • Unix software and source code: GraphEnt (a maximum entropy program with graphics capabilities); Queen of Spades (A stochastic approach to Molecular Replacement); "Pepinsky's Machine" (interactive, graphics-based Fourier synthesis program with applications in teaching and research); mcps (a program that will allow the automatically plotting of a section from a CCP4 map file using both a grayscale representation and contour lines); carma (principal component analysis of molecular dynamics trajectories (also known as essential dynamics analysis)); Spherical harmonics (plots (and spins) sherical harmonics plots, and allow the changing of values).
  • Original website at http://origin.imbb.forth.gr/~glykos/programs.html
  • [CCP14 UK Web Mirror] |

Mickey Gunter software

FIT2D - Integration of Image Plate Powder Data - Andy Hammersley

FIT2D - Integration of Image Plate Powder Data - Andy Hammersley


Howard Flack Crystallographic FTP Area - Camel Jockey, Diffrac, etc

GAMATCH (Kin Yip Tam and Richard G. Compton) - John Alden

GAMATCH (Kin Yip Tam and Richard G. Compton) - John Alden


Garlic - GPL Molecular Visualization Program for UNIX by Damir Zucic

Ghostscript / Ghost Script / Ghostview / Ghost view - Russell Lang

Ghostscript archive


GSAS Rietveld/Structure Analysis System - Bob Von Dreele

F. J. Rotella, R. von Dreele et al. TOFLS - TOF Rietveld Code

GSAS-BATCH - Duan Qiang (David) Wang

Alan Hunter's Shelx Users Manual and other Crystallographic Teaching Materials

GSAS to Igor Pro Converter - Jaap Vente

Gzwilling - Ralf Muller

XianRong Huang Software

Some IBM 1620 Source Code and Manuals - Dick van der Helm
  • WEB SITE
  • Deposited on the CCP14. PDF files and JPG images. Includes Fourier summation, Fourier synthesis and Least Squares refinement.
  • [CCP14 UK Web Mirror] |

ILL Diffraction Group - Alan Hewat



ISOTROPY - Harold T. Stokes and Dorian M. Hatch

Maxim V. Lobanov Software

JANA2000 Single Crystal and Powder Diffraction Software Website - Vaclav Petricek Jana2000 Single Crystal and Incommensurate Structure Solution Suite - Vaclav Petricek

John Evans's Homepage - Topas Academic - Alan Coelho - jEdit
  • Contact:john.evans@durham.ac.uk

  • Topas is a powerful suite of software written by Alan Coelho for the analysis of powder diffraction data. Bruker market the original version of topas which comes with a full graphical user interface. An academic-only version is available from Alan Coelho for around 500 Euros.
    The academic version is run by editing a text based input file which allows you access to all the features of topas. In Durham we've been using "jedit" which is a freely downloadable editor to work with topas input files. jedit has a powerful macro language that lets you customise it to work with input files. The files can be colour-coded to make them easy to view. You can also run programmes from within jedit which allows you to control topas and its ancillary programmes from within the editor. jedit macros considerably speed up the writing/editing of topas input files. If you want to use our jedit menus then final responsibility for the suitability of the resulting .inp files lies with you.

  • The original John Evans's webpage is here http://www.dur.ac.uk/john.evans/index.html

  • The Topas Academic and jEdit pages of John Evan's site are mirrored here CCP14 mirror
    Please be aware that not all of the features from John's original website will work on this mirror.

Kcristal for Linux - Vegner Utuni

Kohl / TMO - Prof. Franz Kohlbeck

Stefan Krumm's Geological Software Web Page Stefan Krumm's Geological Software FTP Site

LAPOD - J. Ian Langford

LAPODS - J. Ian Langford and Cheng Dong


Larry Finger's WEB site Larry Finger's FTP site

Lauecell and Strategy - Raimond Ravelli

  • Contact: ravelli@chem.uu.nl
  • FTP SITE
  • LaueCell is a program for the indexing of (macromolecular) Laue X-ray diffraction patterns, where the unit cell does not have to be known a prior.
    Strategy is a program to aid in data collection strategy. You can run it after indexing the first frame using DENZO. Given the space group, it determines the spindle angle to start the data collection at. Strategy has been written by Raimond Ravelli (Bijvoetcentrum, Utrecht). Multiple Operating Systems
  • Webpage at http://www.crystal.chem.uu.nl/distr/
  • Original at ftp://ftp.chem.uu.nl/pub/ravelli/
  • [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

Lawrence Livermore National Laboratory Structural Biology - Bernhard Rupp Lawrence Livermore National Laboratory Structural Biology - Bernhard Rupp

Lazy Pulvarix and Structure Tidy - Professor Erwin Parthe (deceased)

Lcells and OLEX - Oleg V. Dolomanov

LinGXs - Ralf Muller

Daniel B. Litvin Spacegroup and Crystallographic software
  • Contact: u3c@psu.edu
  • WEB SITE
  • Space Group Multiplication, Properties of the 32 Point Groups (This program gives the notation, elements, subgroups, centralizers, normalizers, normal subgroups, and coset and double coset decompositions of the 32 crystallographic point groups). Icosahedral Point Groups, Tensor Distinction of Non-ferroelastic Magnetoelectric Domain Pair, Non-magnetic Twin Laws, Magnetic Completely Transposable Twin Laws and Tensor Distinction, VRML General Position / Symmetry Diagrams of the 80 Layer Groups, Magnetic Subperiodic Groups, Subperiodic Groups Isomorphic to Factor Groups of Reducible Space Groups, Properties of the Magnetic Point Groups.
  • Original webpage at: http://www.bk.psu.edu/faculty/litvin/Download.html
  • [CCP14 UK Web Mirror] |

LMGP (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows - Jean Laugier
  • Contact: jean.laugier2@wanadoo.fr
  • WEB SITE
  • Crystallography and Powder Diffraction Software. OrientExpress LAUE crystal orientation software, Equiv Spacegroup software, GRETEP (Grenoble Thermal Ellipsoids Plot Program), indx spacegroup softawre, chekcell powder indexing helper tool, truecell more symmetric cell finding software, celref graphical unit cell refinement software, Scatfac Scattering factor software, wlepage - Windows port of Ton Spek cell reduction, sub-cell, super-cell software (A. L. Spek, J. Appl. Cryst., 21, (1988), 578-579), wgetspec - Windows port of U.D.Altermatt and I.D.Brown's spacegroup software poudrix powder pattern calculation software, Dispano Anomalous Scattering factor display software, Wulff Map generating software.
  • CCP14 Based Tutorial
  • Deposited at CCP14
  • [CCP14 UK Web Mirror] |

Luca Lutterotti WEB site

Macdiff plus SediTools, Log Generator, QuickTrace for Mac - Rainer Petschick

MacPDF - Richard Rose

Paul Mallinson Homepage

MarchingCubes - Michal Husak

Marcus Bond's Software and On-line Resources for Crystallography Education Home Page Marcus Bond's Software and On-line Resources for Crystallography Education Home Page

Marc De Graef Web Site

Mario Nardelli - Crystallographic Programs and Source Code Mario Nardelli - Crystallographic Programs and Source Code

Max Taylor Crystallographic Teaching MS Excel Spreadsheets - Fourier Maps

Mondorescue for Linux and FreeBSD

Mudmaster, RockJock and Galoper - Dennis D. Eberl

Neutron Scattering Lengths on the Web - Alan Munter

NIH Image - Wayne Rasband NIH Image - Wayne Rasband

Nita Dragoe's Web Site

Stanley Nyburg source code

Oak Ridge ORTEP Web Site - Michael N. Burnett and Carroll K. Johnson Oak Ridge ORTEP FTP Site - Michael N. Burnett and Carroll K. Johnson

Ortep for Linux Binaries - Martin Kroeker

Ortep-3, WinGX, WinStruplo, WinDIRDIF and Platon for MS Windows - Louis J. Farrugia

ORTEX for MS-Windows - P. McArdle

PATE C, FOUE, Coue and Jitax, GPL'd source code and Windows Executables - Scott Belmonte
  • Contact: scott.belmonte@ntlworld.com
  • Deposited at CCP14
  • PATE takes input from the GSAS *.R01 and *.P01 (the binary reflection and binary profile pattern files) and outputs this into ASCII files suitable for scientific graphing software. FOUE reads GSAS Binary Fourier Map files and will output these to common formats such as WinGX Mapview, Crystals/Marching Cubes and ASCII. Coue converts Crystals bond restraint lists to GSAS Macro and Bruker Topas formats. Site also houses the JITAX GPL'd CCD frame processing utilities in the form of source code.
  • Original at CCP14 Site
  • [CCP14 UK Web Mirror] |

PATSEE - Dr. M. Bolte, E. Gemmel

PDPL/Profil Suite - Jeremy Cockcroft

Pearson.xls - Vinnie Gupta

PFE for MS Windows (Programmers File Editor) - Alan Phillips

PKWARE FTP Site - Shareware/Evaluation Versions - PKWARE Support

PowDLL - Nikos Kourkoumelis

Lauecell and Strategy - Raimond Ravelli


ObjCryst++ and FOX - Vincent Favre-Nicolin

  • Contact: vincefn@users.sourceforge.net
  • FTP SITE
  • ObjCryst++ is a Crystallographic computing library, which provides high-level objects to create crystallographic programs. This library is optimized for the global optimization of crystal structures from diffraction data. A preliminary version of ObjCryst++ is already available with full documentation.
    FOX - Free Objects for Xtallography FOX is a program for the global optimization of crystal structures, mainly from powder diffraction patterns (neutrons, X-Ray). Components of the crystal structure can be described as atoms, molecules using a Z-Matrix description or polyhedras (for inorganic samples).
  • Original at http://objcryst.sourceforge.net/
  • [CCP14 UK Web Mirror] |

    ObjCryst++ and FOX - Vincent Favre-Nicolin


Platon - Ton Spek, Bijvoet Center - Utrecht University

Platon - Ton Spek


POFINT - Daniel Chateigner

QTA Internet Course - Daniel Chateigner


popLA - Thomas Mason

Powder/TAUP - Daniel Taupin

Povray - Persisence of Vision Ray Tracing

Povray - Persisence of Vision Ray Tracing

Povray - German Site - Persisence of Vision Ray Tracing - with Applications


Powder Cell for MS-Windows - Werner Kraus and Gert Nolze

Powder Cell for MS-Windows - Werner Kraus and Gert Nolze


PowderX - Cheng Dong

LAPODS - J. Ian Langford and Cheng Dong


Mauro Prencipe software

Prodd Rietveld - Jon Wright and Bruce Forsyth

Prometheus - Werner Kuhs

PROSZKI and XRS for PC - Wieslaw Lasocha

PSSP - Peter Stephens

RAD, FIT, PEDX, IFO - Valeri Petkov
  • Contact: petkov@pa.msu.edu
  • WEB SITE
  • RAD, a program for analysis of X-ray diffraction data from amorphous materials for personal computers, FIT, a computer program for decmposition of powder diffraction patterns and profile analysis of pair correlation functions, PEDX: a program for radial-distribution-function analysis of energy-dispersive X-ray diffraction data from disordered materials, IFO: a Program for Image-Reconstruction-Type Calculation of Atomic Distribution Functions for Disordered Materials. Plus "Applied Crystallography Quiz"
  • Original at http://www.pa.msu.edu/~petkov/software.html
  • [CCP14 UK Web Mirror] |

Ralf W. Grosse-Kunstleve FTP-Area

RASMOL main Site

RASMOL for UNIX (updated)

Renex for Windows - Vadim Gorbatenko
  • Contact: gvv@mail.tomsknet.ru
  • WEB SITE
  • Demonstration Version Available off the web.
  • Diffraction patterns editor and analyser for Windows - low intensity and overlapping patterns.
  • Original at http://www.chat.ru/~meola/
  • No Auto-Mirror

REMOS and Superspace groups for 1D and 2D Modulated Structures - Akiji Yamamoto
  • Contact: YAMAMOTO.Akiji@nims.go.jp
  • WEB SITE
  • Programs for Modulated Structure Refinement and Plotting. remos: leastsquares program for the refinement of modulated structures for a single crystal; premos: the powder version of remos; modplt: a program for plotting modulation functions; prjms: a program for plotting modulated structure in 3D space; Superspace groups for 1D and 2D Modulated Structures.
  • Original at http://quasi.nims.go.jp/yamamoto/
  • [CCP14 UK Web Mirror] |

Rietan Rietveld - Fujio Izumi's Web Site

Hugo Rietveld - Rietveld Method Web-site
  • Contact: hugo.rietveld@wxs.nl
  • WEB SITE
  • Includes the two seminal papers plus introduction for IUCr monograph
  • Includes the Rietveld Mailing List web pages, FAQs and list of Rietveld software available for PC and Mac - and Rietveld friendly utilities from University of Geneva Website.
  • Original at http://home.wxs.nl/~rietv025/
  • [CCP14 UK Web Mirror] |



Joseph H. Reibenspies Web and Software Area - Texan A & M University

RMC (Reverse Monte Carlo) software for Glasses, Amorphous, Single Crystal, Powder Diffraction, Diffuse Scattering - Matt Tucker

RMSKempten - Commercial

ROTAX for Windows - Simon Parsons and Bob Gould
  • Contact: s.parsons@ed.ac.uk
  • WEB SITE
  • Determine Twin Matrix from Fo/Fc Data. Users should put the rotax.exe program and the dll file into a directory which is in their path. The program needs a shelxl97 LIST 4 file called 'compoundcode'.fcf. Some examples are included. The program can be run in a dosbox with the command 'rotax'. Rotax is also within Crystals and the upcoming version of WinGX. Requests for the ROTAX Fortran source code should contact Simon Parsons directly via Email at s.parsons@ed.ac.uk
  • Edinburgh Crystallography Research Group website: http://www.crystal.chem.ed.ac.uk
  • Rotax deposited at the CCP14 UK Website
  • [CCP14 UK Web Mirror] |

J.J. Rousseau Visual Basic and Java applets - author of a recent book : Basic Crystallography, John Wiley, 1998.

SARAh - Magnetic structure analysis programs

SARAh Representational Analysis
SARAh Refine

  • Andrew Wills
    contact: email - a.s.wills@ucl.ac.uk
  • Web Site - http://www.chem.ucl.ac.uk/people/wills/index.html
  • SARAh- contains the user friendly magnetic structure analysis programs SARAh-Representational Analysis and SARAh-Refine. SARAh uses representational analysis to calculate 'symmetry allowed magnetic structures' . The front-end SARAh-Refine facilitates analysis of magnetic diffraction data in terms of these results with GSAS and FullProf. When used with GSAS, SARAh allows reverse Monte Carlo/ Simulated Annealing refinement of the moment orientations. When used with FullProf, automatic creation and editing of the magnetic phase can be controlled by the user.
  • To download and for further information please follow the web site link up above. This program comes with automatic updates and is not mirrored at CCP14.

SCHAKAL

Shape Software WebSite - Eric Dowty

Siroquant Webpage - Sietronics

Siefert Webpage

Shelx Home Site - George Sheldrick

Simref Rietveld, Simpro Profile Refinement - Harold Ritter

SINCRIS - Alain Soyer's Homepage SINCRIS FTP Site - Yves Epelboin

Sirware Structure Solution Software - Webmaster
  • Contact: sirmail@area.ba.cnr.it
  • WEB SITE
  • Structure Solution for Powder and Single Crystal (and quantitative analysis using Quanto) - Sir92, Sir97, Sir2000/Sir2002, EXPO, Sirpow, Extra
  • Original at http://www.ic.cnr.it
  • Not Mirrored

SnB (Shake'n'Bake) - Charles M. Weeks and Russ Miller

Specon - Wan Hong

Steffen Weber's Jcrystal crystal shape editor/viewer
  • Contact: steffenweber@attbi.com
  • WEB SITE
  • JCrystal-distribution - crystal shape editor/viewer for PC (Win95/98/NT/ME, Win2000). Also, JCrystal stand-alone Java application. The included JCrystalApplet will run within web pages exported by JCrystal. JCrystal produces Vrml, Html, Gif and PostScript output.
  • Original at http://www.jcrystal.com/
  • [CCP14 UK Web Mirror] |

Steffen Weber's Software for DOS and Java

  • Contact: steffenweber@attbi.com
  • WEB SITE
  • Crystallographic software for DOS, Java Applets and Java. This includes: JWulff (stereographic projections); Centroid ('Best Centre' of a coordination polyhedron); JZB (a 3D viewer for indexed face lists); JMap3D (Iso-Surface Generator); JShape (Java Crystal Shape Viewer); XRDL (reciprocal space viewer); JSV (Java Structure Viewer); JCrystalApplet (crystal shape gallery); JFourier1 (calculates Fourier transforms of arbitrary point sets); JFourier2 (calculates Fourier transforms of periodic point sets); JFourier3 (calculates Fourier transforms of quasiperiodic point sets); JSphere (X-ray absorbtion on a spherical crystal sample); JCell (3D unit cell / vector visualizer for interactive manipulation); Matrix Inverter (6x6 matrix inversion tool); Lin.Absorbtion Coefficient (calculate linear X-ray absorbtion coefficients for crystals and quasicrystals); Point Group Polyhedra (generates crystallographic polyhedra from point group symmetries and displays them in 3D); Rietveld Plot (JRSDP) (powder diffraction difference plot viewer for RIETAN's IGOR files); Fibonacci Chain (the Fibonacci chain as analogon to a 1-dimensional "quasicrystal"); Cell Calculator (calculate direct or reciprocal cell dimensions); Lauegrams (Laue diffraction patterns for crystals); Lauegrams for QCs (Laue diffraction patterns for quasicrystals); Quasiperiodic Tilings (Dual method tiling generator for coloured rhombic tilings); Atomic Formfactor Curves (X-ray formfactor curves); Stereograms for QCs (stereographic projections on to a Wulff net (quasicrystals)); Stereograms (stereographic projections on to a Wulff net (crystals)); Deca-Zonax (indexation of zone axes of decagonal quasicrystals with different periodicities); KOQUA (KOssel reflections from QUAsicrystals);
  • Original at http://www.jcrystal.com/steffenweber/
  • [CCP14 UK Web Mirror] |

Stoe Website - Webmaster

Bob Snyder FTP Site - (Archived as xray.alfred.edu ftp site might be disappearing)

Ian Swainson resources and tutorials

Symmet for DOS Chalk River Pole Figure Software - John Root

Symmol - Tullio Pilati

SYSTER - University of Nijmegen - Jan M. M. Smits

Texture Plus for Windows/ NIST Texture Plus - Mark Vaudin

Thomas Proffen Web-site

TOPOS Web-site - Vladislav A. Blatov

TWIN3.0 for Windows - V. Kahlenberg and T. Messner

UMWEG-98 - Demonstration Version - Elisabeth Rossmanith

UMWEG-98 - Demonstration Version - Elisabeth Rossmanith


UNITCELL, etc - Cambridge University - Tim Holland and Simon Redfern

UNITCELL, etc - Cambridge University - Tim Holland and Simon Redfern


Valence and GETSPEC - I.David Brown

Valist for Windows - Andrew Wills

VMRIA - Victor Zlokazov

WGET - Web site created by john@futuresguide.com and space provided by Karsten Thygesen

WGET - Automirroring Software by Hrvoje Niksic

WGET 1.5 beta for MS-Windows - compiled by Tim Charron

WGET 1.4.5 for MS-Windows - compiled by Darko Budor


Wincell - Fazil Rajabalee and D. Mikailitchenko

WinMprof - Alain Jouanneaux

WinZip FTP Site - Evaluation Versions - WinZip Support

World Directory of Powder Programs (Syb Gorter)

World Directory of Powder Programs


Wulffman for UNIX - Andrew Roosen, Ryan McCormack, W. Craig Carter
  • Contact: wulffman@ctcms.nist.gov
  • WEB SITE
  • "Wulffman is a program for interactively examining the Wulff shapes of crystals with specified symmetries. The Wulff shape is the shape that possesses the lowest surface energy for a fixed volume, and hence represents the ideal shape that the crystal would take in the absence of other constraints." Executables for UNIX and source code are provided.
  • Original at http://www.ctcms.nist.gov/wulffman/
  • [CCP14 UK Web Mirror] |

XND Rietveld On-Line Manual - Jean-Francois Berar

XND Rietveld FTP Site - Jean-Francois Berar


XFIT/Koalariet - (Coelho and Cheary) - CCP14 Contact - L. Cranswick

Xtaldraw Crystal structure drawing software - Kurt L. Bartelmehs Xtaldraw Crystal structure drawing software - Kurt L. Bartelmehs

X-ray for Windows - Didier Villers

X-ray for Windows - Didier Villers


XRAYSCAN for DOS - Jih Shang Hwang

XRDA for Windows - Serge Desgreniers

XRDA FTP Site - Serge Desgreniers


XY2GSAS for Mac OS, Linux and Windows - Jose I. Espeso

SImPA Web Site - Serge Desgreniers

SImPA FTP Site - Serge Desgreniers


Xtal Single Crystal Suite - Xtal Suite (GPL'd - GNU Style)

XtalView for UNIX/Linux - Duncan E. McRee

ZEFSA II - Michael W. Deem
  • Contact: mwdeem@chinook.rice.edu
  • WEB SITE
  • ZEFSA II (GPL'd - GNU Public Licence Distribution) performs real-space structure solution of zeolites from powder data using Simulated Annealing and Parallel Tempering.
  • (M. Falcioni and M. W. Deem. J. Chem. Phys. 110, 1754-1766 (1999), M. W. Deem and J. M. Newsam, J. Am. Chem. Soc. 114, 7189-7198 (1992), M. W. Deem and J. M. Newsam, Nature 342, 260-262 (1989)).
  • Original at http://www.mwdeem.rice.edu/zefsaII/
  • [CCP14 UK Web Mirror] |

XPMA/Zortep - Laszlo Zsolnai(18.8.47 - 26.4.98)


Artificial Life/Genetic Algorithms Resources

Refer Maths and Algorithms Page

ADATE - Roland Olsson


Avida - Avida Group Avida - Avida Group

Baldwin Effect: A Bibliography - Peter Turney

CRESS - Centre for Research and Simulation in the Social Science

Encore Web Site - Joerg Heitkoetter Encore FTP Archive - Joerg Heitkoetter

Mac Based A-life Software - Brian Hill

Mac Based A-life Software - Alex Kasprzyk

Machine Learning Resources and People - David W. Aha

Memetic Algorithms' Home Page - Pablo Moscato

Project: Von Neuman - Charles Ofria Project: Von Neuman - Charles Ofria

Swarm - Santa Fe Institute - Marcus G. Daniels Swarm - Santa Fe Institute - Marcus G. Daniels

Zooland Web Site - Joerg Heitkoetter Zooland FTP Archive- Joerg Heitkoetter


Programming Resources

Also refer Resources and Recommendations for Developers Page


Tcl/Tk

Tcl/Tk Consortium Tcl/Tk Download FTP Site - Scriptics

Developing Graphical User Interfaces with Tcl/Tk/Expect - Robert Lipman

The Expect Home Page - Don Libes


Gnu Compilers/Software

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

Gnu - Main Website


djgpp - DOS GNU based C/C++ environment and compilers - DJ Delorie

djgpp - DOS GNU based C/C++ environment and compilers - DJ Delorie


Cygnus gnu-win32 - Windows GNU based C/C++ compilers

Mumit Khan Website - Includes Cygnus GNU based Win32 C and Fortran compiler information

Mumit Khan FTP - Includes Out of the Box EGCS C and Fortran compilers for Gnu-Win32 b19 and Mingw32


G77 Free Fortran Compilers for PC - Michael Holzapfel

FORCE Project - Fortran Compiler and Editor - Guilherme Luiz Lepsch Guedes

User Notes on Fortran Programming (UNFP) - Abraham Agay

Resources for Fortran Programmers - Clive Page

G77 Standalone Fortran Executables for DOS/PC - Clive Page


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/

GNU C++ Win32 - development tools based on the GNU C compile

GNU C++ Win32 - development tools based on the GNU C compile


OS Portable C++ GUI Toolkits and Libraries

wxWindows - Julian Smart wxWindows - Julian Smart

Dataplore (formerly called Santis) made using wxWindows- Ralf Vandenhouten

Object Central - V GUI C++ Framework - Dr. Bruce E. Wampler

Object Central - V GUI C++ Framework - Dr. Bruce E. Wampler


The GUI Toolkit, Framework Page - Li-Cheng (Andy) Tai


General Source Code/Algorithm Sites

Netlib - Eric Grosse

GAMS - Guide to Available Mathematical Software
  • Contact: gams@cam.nist.gov
  • WEB SITE
  • A cross-index and virtual repository of mathematical and statistical software components of use in computational science and engineering.
  • Original at http://gams.nist.gov/
  • Not Mirrored

StatCodes - Eric Feigelson

Public Domain FFT Code and links - Laurence Marks - HREM and Surface Structure Facility, Northwestern University, USA

Pattern Recognition Information - Bob Duin

Grand Challenge Data Access Project for HENP (High-Energy and Nuclear Physics)


ProFTPD ProFTPD

If you have any queries or comments, please feel free to contact the CCP14