Tutorials

• Contact: [email protected]
• 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] |

• Contact: [email protected]
• WEB SITE
• Molecular dynamics package based on the bond-valence method (also including other force fields)
• Original at http://www.aixccad.de/
• [UK CCP14 Mirror] |

• WEB SITE
• Thermal expansion tensor fortran code - now available for download on the CCP14 website
• [UK CCP14 Mirror] |

• Contact: [email protected]
• WEB SITE
• Equation of State (EOS) software - EOSFIT, high pressure single crystal data processing (WinIntegrate).
• Original at http://www.crystal.vt.edu/crystal/software.html
• [UK CCP14 Mirror] |

• 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] |

• Contact: [email protected]
• WEB SITE
• For DOS/PC. Powder Indexing suite containing all the common and not so common indexing programs, ito, treor, dicvol, lzon, taup/powder, kohl, losh, fjzn and ability to import XFIT and WinFIT peak files.
• [CCP14 UK Web Mirror] |
• CCP14 Based Crysfire Tutorial Pages

• Contact: [email protected]
• 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

• Contact: [email protected]
• FTP SITE - Variety of Crystallographic software including Sadian91 bond-length/bond-angle calculation, Variable Count Time Data (VCT) Hill and Madsen powder data Collection, Riet7 Rietveld,
• Original at ftp://ftp.minerals.csiro.au/pub/xtallography/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Rietveld Software for DOS - including Fortran source code
• Original at http://www.physics.gatech.edu/downloads/young/DBWS.html
• Original Download at http://www.physics.gatech.edu/downloads/young/download_dbws.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• A Graphical User Interface (GUI) for the DBWS Rietveld program
• DBWSGUI webpage in Brazil at http://www.fisica.ufc.br/raiosx/DBWS.htm
• Original FTP site at ftp://ftp.fisica.ufc.br/pub/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Deposited at CCP14
• High Q Powder Diffraction Analysis for PDF/Local Order Determination
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE - Experimental Automatic mirror of VMS ftp site
• DOS Rietveld refinement with generalized coordinates subjected to geometrical restraints. PULWIN - a program for analysing powder diagrams.
• Original at ftp://ftp.cc.uniud.it/DEBVIN/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• 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] |

• Contact: [email protected]
• FTP SITE - Diffax by M. M. J. Treacy, M. W. Deem and J. M. Newsam - for disordered structures - software with Fortran source code for calculating diffraction patterns from crystals that contain coherent planar defects, such as twins and stacking faults.
• Michael Treacy Homepage at http://www.neci.nj.nec.com/homepages/treacy/
• Original at ftp://ftp.nj.nec.com/pub/treacy/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Direct methods for single-crystal structure analysis of small molecules, superstructures, incommensurate modulated/composite structures and proteins; Direct methods for image processing in high-resolution electron microscopy; Direct methods for powder diffraction analysis.
• Original at http://cryst.iphy.ac.cn/
• [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror] | [ US CCP14 Mirror]

Crystallography Software - Fan, Hai-fu & colleagues

• Contact: [email protected]
• WEB SITE
• DIMS is a program for ab-initio direct-method solution of incommensurate modulated structures and composite structures. The result of this program can be automatically interpreted by the program MIMS to obtain a 4D-structure model under the control of the program VEC.
• Tutorial of DIMS at http://cryst.iphy.ac.cn/VEC/Tutorials/DIMS/DIMS.html
• [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror] | [ US CCP14 Mirror]
• OASIS is a CCP4 supported program for direct-method phasing of OAS (One-wavelength Anomalous Scattering) and SIR (Single Isomorphous Replacement) data.
• Description of OASIS at http://cryst.iphy.ac.cn/Project/cata_program/program.html#OASIS
• [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror] | [ US CCP14 Mirror]
• SAPI is a Multan-based program package for conventional small molecules and superstructures. Special facilities are provided for detecting and breaking the phase ambiguity due to pseudo-translational symmetry and/or pseudo centrosymmetry. The PC version includes sophisticated graphic interface
• Description of SAPI at http://cryst.iphy.ac.cn/Project/cata_program/program.html#SAPI
• [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror] | [ US CCP14 Mirror]
• VEC is a program for visual computing in electron crystallogarphy with the following main features:
• Preliminary processing of electron microscopy images
• Indexing and extracting intensities of electron diffraction patterns
• Searching defocus value from a single electron microscopy image
• Resolution enhancement of electron microscopy images using direct methods
• Simulation of dynamical/kinematical electron diffraction patterns and electron microscopy images for conventional and modulated crystals
• 2-, 3- and 4-dimensional FFT
• 2-dimensional half-tone-graph display of 2-, 3- and 4-dimensional Fourier maps
• Contour mapping of 2-dimensional patterns
• Ab-initio direct-method solution of one-dimensionally modulated incommensurate structures and composite structures of two subsystems
• Tutorial of VEC at http://cryst.iphy.ac.cn/VEC/Tutorials/MAIN.html
• [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror] | [ US CCP14 Mirror]
• Download software at http://cryst.iphy.ac.cn/Download/download.html
• [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror] | [ US CCP14 Mirror]

• Contact: [email protected]
• WEB SITE
• Includes shareware version of GUFI Powder Diffraction software for DOS and information on high pressure diffraction
• Original at http://www.pulverdiffraktometrie.de
• Original at http://www.uni-bayreuth.de/departments/crystal/gufi/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• 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: ../ccp/web-mirrors/okada/
• [CCP14 UK Web Mirror] |

• Contact: [email protected] and [email protected]
• Web SITE
• Program to refine the initial crystal description (HABITUS style approach) as part of absorption correction for single crystal work.
• Original at http://www.crystal.chem.uu.nl/distr/euhedral/
• [CCP14 UK Web Mirror] |

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

• Contact: [email protected] and [email protected]
• FTP SITE
• Program to refine the initial crystal description (HABITUS style approach) as part of absorption correction for single crystal work.
• Original at ftp://ftp.chem.uu.nl/pub/euhedral/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• 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

• Contact: [email protected]
• 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] |

• Contact: [email protected]
• FTP SITE
• Mac and Dos software: Excalibr (A program to calculate the microscope and spindle stage settings for measuring the principal refractive indices of biaxial minerals); Drill (A program to aid in the construction of ball & spoke mineral models); Opt_cal (A program to calculate miscellaneous optical properties of minerals)
• Original website at http://www.uidaho.edu/~mgunter/programs/programs.html
• Original at ftp://ftp.uidaho.edu/pub/comer/geology/gunter/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• Web SITE
• UNIX and Windows
• Original at http://www.esrf.fr/computing/scientific/FIT2D/
• [CCP14 UK Web Mirror] |

FIT2D - Integration of Image Plate Powder Data - Andy Hammersley

• Contact: [email protected]
• FTP SITE
• UNIX
• Original at ftp://ftp.esrf.fr/pub/expg/FIT2D/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• FTP SITE - Including Camel absorption correction, Diffrac single crystal data conversion
• Original at ftp://ftp.unige.ch/pub/soft/crystal/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• A genetic algorithm-based program for indexing crystal faces - fortran code
• Original at http://physchem.ox.ac.uk:8000/research/comp/gamatch.shtml
• [CCP14 UK Web Mirror] |

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

• Contact: [email protected]
• FTP SITE
• A genetic algorithm-based program for indexing crystal faces - fortran code
• Original at ftp://joule.pcl.ox.ac.uk/pub/rgc/gamatch/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Molecular Visualization Program for UNIX: primarily focussed on macromolecules
• Original at http://garlic.mefos.hr/garlic
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• Web SITE
• Postscript Viewer for Multiple Operating Systems
• Original at http://www.cs.wisc.edu/~ghost/index.html
• [CCP14 UK Web Mirror]

Ghostscript archive

• Contact: [email protected] (L Peter Deutsch) and [email protected] (John Perkins)
• FTP SITE
• Postscript Viewer for Multiple Operating Systems
• Original at ftp://mirror.cs.wisc.edu/pub/mirrors/ghost/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror]

• Contact: [email protected]
• FTP SITE
• UNIX, DOS etc. Refines TOF Neutron, energy-dispersive x-ray diffraction (EDXD), etc. Site has FPRIME source code and Windows executable.
• Primary GSAS download is now at the CCP14 website: ../ccp/ccp14/ftp-mirror/gsas/public/gsas/
• CCP14 Based GSAS Tutorial Pages

• VAX Source Code
• Archived at CCP14
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• C Source code described in a PDF file that can be used to run GSAS in a batch mode when handling 100's to 1000's of diffraction data files.
• Original at ftp://www.ornl.gov/pub/wangdq/gsas_batch/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• X-Ray Structure Solution Guide: A Beginner's Introduction - Shelx Users Manual, Growing Single Crystals Suitable for Diffraction Analysis and Trial Single Crystal Data Sets
• Original at http://www.as.ysu.edu/~adhunter/YSUSC/
• Original at http://www.as.ysu.edu/~adhunter/YSUSC/Manual/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• Source Code and Macro
• Original at ftp://jade.cieamer.conacyt.mx/pub/jaap/gsas2igor/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Matrix free integration of image plate and CCD single crystal diffraction data for Linux (released under the GPL and under development)
• Original at http://www.deres-mueller.de/gzwilling/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• Deposited at CCP14
• Laue Pattern / Lauept (Laue small molecule crystal structure pattern simulation software for Windows / white beam X-ray diffraction patterning) and StructFactor (Scattering Factor software for Windows - a windows port of the Brennan and Cowan Fortran package "Absorption")
• Original at ../ccp/web-mirrors/xianrong-huang/
• [CCP14 UK Web Mirror] |

• WEB SITE
• Deposited on the CCP14. PDF files and JPG images. Includes Fourier summation, Fourier synthesis and Least Squares refinement.
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Information, VRML Structures and Software. ICSD for web interface.
• Original at http://www.ill.fr/dif/
• [CCP14 Redirection]

Hugo Rietveld & Alan Hewat Fortran source code for Rietveld/Profile Refinement
• Contact: [email protected]
• Deposited at CCP14

• Contact: [email protected]
• WEB SITE
• UNIX, DOS and Internet versions. ISOTROPY is a software package which applies group theoretical methods to the analysis of crystal symmetry. Includes the programs, ISOTROPY, SMODES, FINDSYM, SYMSEARCH
• Original at http://physics.byu.edu/~stokesh/isotropy.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FFS Graphical User Interface for the findsym software, within the Isotropy suite of software.
• Original at http://www.poltavets.com/ffs.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• UNIX, VMS and DOS
• Single Crystal and Rietveld Powder Diffraction Structure Refinement Suite for Normal and Incommensurate Structures. UNIX, VMS and DOS
• Original at http://www-xray.fzu.cz/jana/jana.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• Single Crystal Structure and Powder Diffraction Refinement Suite for Normal and Incommensurate Structures. UNIX, VMS and DOS
• Original at ftp://ftp.fzu.cz/pub/cryst/jana2000/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact:[email protected]

• 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.

• Contact: [email protected]
• Deposited at CCP14
• Kcristal is a live-CD of the GNU/Linux mounted with programs for powder methods.
  The CD is based on the Kurumin, one live-CD developed by Carlos Morimoto based on the Knoppix/Debian.
• Original at http://labcacc.iq.unesp.br/kcristal/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• Deposited at CCP14
• Prof. Franz Kohlbeck's homepage http://info.tuwien.ac.at/geophysik/home/staff/staff.htm#kohlbeck
• Indexing program good for finding orthorhombic, monoclinic and triclinic cells. DOS executable, examples and Fortran source code.
• Maintained at the CCP14 UK Website
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Winfit and other Geological software for Windows, Mac, DOS and UNIX
• Original at http://www.geol.uni-erlangen.de/html/software/soft.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• Winfit, Geological software for Windows, Mac, DOS and UNIX
• Original at ftp://xray.geol.uni-erlangen.de/Software/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• Unit Cell Refinement - Fortran Source Code and DOS executable
• Deposited at CCP14
• [CCP14 UK Web Mirror] |

LAPODS - J. Ian Langford and Cheng Dong

• Contact: [email protected] and [email protected]
• Unit Cell Refinement - DOS executable
• Deposited at CCP14
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Includes DRAWxtl and VRML based High Pressure Diffraction Tutorial.
• Original at http://www.lwfinger.net/drawxtl
• Old at http://www.gl.ciw.edu/~finger/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE ARCHIVED AT CCP14
• Includes volcal polyhedral volume software, rfine refinement program, and other code.
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

Lauecell and Strategy - Raimond Ravelli

• Contact: [email protected]
• 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] |

• Contact: [email protected]
• WEB SITE
• Tutorials, software; xlat, xabs, etc
• Original at http://jgiqc.llnl.gov/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• XLAT, XABS, et. al.
• Original at ftp://jgiqc.llnl.gov/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• E-mail Karin Cenzual to obtain a copy of Lazy Pulvarix powder pattern calculation software and Structure Tidy
• No Auto-Mirror
• Professor Erwin Parthe Homepage: http://www.univie.ac.at/Mineralogie/parthe1.htm

• Contact: [email protected]
• WEB SITE
• Lcells - Searching local file systems for identical cells and OLEX - visualisation and topological analysis of the extended structures
• Deposited at ../ccp/web-mirrors/lcells/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Single Crystal interface suite for Linux (released under the GPL and under development)
• Original at http://www.deres-mueller.de/LinGX/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Includes New Quantitative Rietveld Program - Rietquan 2.2 and Java based MAUD for Stress/Strain analysis
• Original at http://www.ing.unitn.it/~luttero/
• [CCP14 UK Web Mirror] |
• CCP14 Based Maud Tutorial Pages

• Contact: [email protected]
• WEB SITE
• Phase ID/Search Match on an Apple Mac
• Original at http://world.std.com/~crose/MacPDFWebSite/MacPDF_V3.html
• [CCP14 UK Web Mirror]

• Contact: [email protected]
• WEB SITE
• Charge Density Project - "Project XD", GX Source Code
• Original at http://www.chem.gla.ac.uk/~paul/paul.html
• [CCP14 UK Web Mirror] |
• GX Code: Original at http://www.chem.gla.ac.uk/~paul/GX/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• 3D Fourier Map Display software for Windows. Presently reads Crystals Single Crystal Suite Fourier Contour Map files. Will also work with WinGX that now outputs to MarchingCubes format.
• Original at http://www.vscht.cz/min/mce/index.html
• CCP14 Based Marching Cubes Tutorial Pages

• Contact: [email protected]
• WEB SITE
• Linux and PC Crystallographic Resources, Instructional Data Sets
• Original at http://mbond2.st.semo.edu/xtal/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• Instructional Data Sets
• Original at ftp://mbond2.st.semo.edu/pub/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Crystallographic Teaching Tools for Mac and PC; Pointgroup and Bravais Lattices, 2D X-ray Diffraction Simulator, 3D X-ray Diffraction Simulator
• Original at http://neon.mems.cmu.edu/degraef/degraef.shtml
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Crystallographic Computer Programs and Code, PARST, etc
• Original at http://www.unipr.it/~nardelli/software.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• Crystallographic Computer Programs and Code, PARST, etc
• Original at ftp://ipruniv.cce.unipr.it/pub/nardelli/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• Deposited at CCP14
• Crystallographic Teaching MS Excel Spreadsheets - Fourier Maps. Files related to method cited in Max R. Taylor [J. Appl. Cryst. (2000). 33, 975-976]
• Original at CCP14 Site
• [CCP14 UK Web Mirror] |

• Web SITE
• Disaster recover software for Linux (and FreeBSD)
• Website at http://www.mondorescue.org/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE - Manual Mirror converting CGI MAP to local links - 30 March 1998.
• Neutron Scattering Length Information
• Original at http://www.ncnr.nist.gov/resources/n-lengths/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Image Analysis Software - including image plate and film data.
• Original at http://rsb.info.nih.gov/nih-image/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• Image Analysis Software - including image plate and film data.
• Original at ftp://codon.nih.gov/pub/nih-image/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Convert for Windows data interconversion, unit cell refinement, data processing/background, peak find, and creation of input files for various Indexing programs (treor, ito, dicvol) (also refines energy-dispersive x-ray diffraction (EDXD))
• Original at ../ccp/web-mirrors/ndragoe/html/software.html
• [CCP14 UK Web Mirror] |
• CCP14 Based Powder Tutorial Pages

• Program download at ../ccp/web-mirrors/ndragoe/zip/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• Deposited source code
• BMFIT.for - as cited in i) Yuen, P. S. & Nyburg, S. C. (1979). The matching of rigid bodies; a program using Kabsch's procedure. J. Appl. Cryst. 12, 258 and ii) Nyburg, S. C. (1974). Some uses of a best molecular fit routine. Acta Cryst. B30, 251-253
• Original at ../ccp/web-mirrors/stanley_nyburg/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Various Operating Systems and Source Code
• Thermal Ellipsoid Plotting Software
• Topology Tutorial
• Original at http://www.ornl.gov/ortep/ortep.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• Various Operating Systems and Source Code
• Original at ftp://ftp.ornl.gov/pub/ortep/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• ORTEP Structure viewing and plotting binaries for Linux
• Original at http://ruby.chemie.uni-freiburg.de/~martin/ortep/ortep.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Single Crystal Suite based around Shelx and multiple structure solution programs (Shelxs, Sir, Dirdif and Patsee). Full GUI Interface - can read a variety of file formats.
• Original at http://www.chem.gla.ac.uk/~louis/software/
• [CCP14 UK Web Mirror] |
• CCP14 Based WinGX Tutorial Pages

• Contact: [email protected]
• WEB SITE
• Single Crystal Suite Incorporating Shelx, Absen, etc. Powder Diffraction software (Powdis, Powutl) for display and calculation of powder patterns from Shelx files
• Original at http://www.nuigalway.ie/cryst/software.htm
• [CCP14 UK Web Mirror] |
• CCP14 Based Ortex Tutorial Pages

• Contact: [email protected]
• 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] |

• Contact: [email protected] and [email protected]
• WEB SITE
• Reference: "E. Egert, K. Wagner, J. Hirschler, Structure solution with PATSEE, Zeitschrift f�r Kristallographie, 2001, Volume 216, Issue 11, p. 565-572". A Windows version is also distributed with the WinGX suite.
• Original at http://www.org.chemie.uni-frankfurt.de/egert/html/patsee.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• UNIX, VMS, DOS and Windows
• Manual at http://img.cryst.bbk.ac.uk/www/cockcroft/profil.htm
• Original at ftp://img.cryst.bbk.ac.uk/PDPL/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Pearson 7 peak profiling of Powder X-ray Diffraction data using an Excel Spreadsheet
• Original at http://www.rit.edu/~skgeme/Xray/pearson.xls
• [CCP14 UK Web Mirror] |

• Contact: Archived due to project being completed and the author stopping further work.
• WEB SITE
• Excellent free ASCII text editor for MS-Windows
• Original at http://www.lancs.ac.uk/people/cpaap/pfe/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE - website at http://www.pkware.com
• Shareware/Evaluation Versions of this very useful ZIP/UNZIPPING utility software
• Original at ftp://ftp.pkware.com
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror]

• Contact: [email protected]
• WEB SITE
• Powder diffraction data conversion software for Windows and dynamic link library
• Original at http://users.uoi.gr/nkourkou/
• [CCP14 UK Web Mirror] |

Lauecell and Strategy - Raimond Ravelli

• Contact: [email protected]
• FTP SITE
• Multiple Operating Systems
• Original at ftp://ftp.chem.uu.nl/pub/ravelli/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

ObjCryst++ and FOX - Vincent Favre-Nicolin

• Contact: [email protected]
• 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

  • Contact: [email protected]
  • ObjCryst++ and FOX - Free Objects for Xtallography
  • Source code and executables
  • [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

  • Test versions at ftp://ftp.unige.ch/pub/soft/crystal/fox/test/

• Contact: [email protected]
• Web SITE
• Single Crystal toolkit (UNIX and Windows) with System S single crystal suite for UNIX
• Original at http://www.cryst.chem.uu.nl/platon/
• CCP14 Based Platon Tutorial Pages
• [CCP14 UK Web Mirror] |

Platon - Ton Spek

• Contact: [email protected]
• FTP SITE
• Multiple Operating Systems
• Original at ftp://xraysoft.chem.uu.nl/pub/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• POFINT is a MS-DOS based program developed in Turbo-Pascal. It provides simple tools for pole figure interpretation and corrections, file transformations for many experimental purposes, and without having necessity to work with large exploitation systems.
• Original at http://www.ensicaen.ismra.fr/~chateign/qta/pofint/
• [CCP14 UK Web Mirror] |

QTA Internet Course - Daniel Chateigner

• Contact: [email protected]
• WEB SITE
• Learn how to Quantitatively Determine the Crystallographic Texture of materials using x-ray and neutron diffraction
• Original at http://www.ensicaen.ismra.fr/~chateign/qta/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Texture Analysis and Modeling.
• Original at http://www.lanl.gov/orgs/mst/cms/poplalapp.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Powder Indexing of High Symmetry phases. For PC, UNIX and VAX. Also is in Robin Shirley's Crysfire powder indexing suite.
• Original at ftp://ftp.lps.u-psud.fr/pub/powder/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• PC/UNIX, etc Ray Tracing software
• Original at http://www.povray.org

Povray - Persisence of Vision Ray Tracing

• Contact: [email protected]
• FTP SITE
• PC/UNIX, etc Ray Tracing software
• Original at ftp://ftp.povray.org/pub/povray
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror]

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

• Contact: [email protected]
• FTP SITE
• PC/UNIX, etc Ray Tracing software
• Original at ftp://ftp.informatik.uni-oldenburg.de/pub2/pov-ray/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror]

• Contact: [email protected]
• Data processing/background, peak find, comes with WinTreor Powder Indexing and unit cell refinement. Will handle energy-dispersive x-ray diffraction (EDXD)
• Located at CCP14. Contact the author for the password to extract the ZIP files.
• [CCP14 UK Web Mirror] |
• CCP14 Based PowderX Tutorial Pages

LAPODS - J. Ian Langford and Cheng Dong

• Contact: [email protected] and [email protected]
• Unit Cell Refinement - DOS executable
• Deposited at CCP14
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• Web SITE
• EQUIV: a program for the analysis of equivalent reflections from single crystal data collection. Equiv an aid in the estimation of the quality of single crystal data collections, and allows some pre-treatments of the data, before the refinement stage.
• Website at http://www.prencipe.net/nuova_cartella/equiv.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Rietveld refinement program, PRODD. This program is a descendant of the RAL/CCSL profile refinement codes. Based on the CCSL profile refinement routines, PRODD allows refinement of crystal and magnetic structures from powder data. Currently supports time of flight and constant wavelength neutron data as well as synchrotron x-ray. (No lab x-ray as yet). Allows multiple histograms of data to be fitted which contain multiple crystallographic phases.
• Maintained at the CCP14 UK Website
• [CCP14 UK Web Mirror] |
• CCSL Manual http://www.isis.rl.ac.uk/Crystallography/documentation/CCSL/CCSLguideFramePage.htm

• Contact: [email protected]
• FTP SITE
• Anharmonic refinement software for single crystal data. (U.H. Zucker, E. Perenthaler, W.F. Kuhs, R. Bachmann, and H. Schulz, (1983), J. Appl.Cryst.16, 358)
• Website at http://kristall.uni-mki.gwdg.de/prometheus.htm
• Original FTP Site at ftp://kristall.uni-mki.gwdg.de/PROMETHEUS/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• FTP SITE
• Indexing/Powder Diffraction Toolkit (contains ito, dicvol, treor, etc)
• Original at ftp://trurl.ch.uj.edu.pl/PRG/PUB/
• Not Mirrored

• Contact: [email protected]
• Web SITE
• PSSP is "used to solve molecular crystal structures from X-ray powder diffraction data using the simulated annealing algorithm. The molecules can be rigid or flexible and the asymmetric unit can contain of one or more molecules."
• Website at http://powder.physics.sunysb.edu/programPSSP/pssp.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• 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] |

• Contact: [email protected]
• FTP SITE
• GSAS Utilities - source code and scripts, includes building GSAS raw files, extracting GSAS FWHM, converting EXPNAM.Phh files to ascii files, converting EXPNAM.REFnnP files to ascii files.
• Also, atominfo - scattering factors etc for ANSI C, fft, kriber and wulff net
• Original at ftp://atb.csb.yale.edu/pub/local/rwgk/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• Web SITE
• Structure Viewing
• Original at http://www.umass.edu/microbio/rasmol/
• Not Mirrored

• Contact: [email protected]
• Web SITE
• Structure Viewing
• Original at http://www.dkfz-heidelberg.de/spec/rasmol2ab2/
• Not Mirrored

• Contact: [email protected]
• 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

• Contact: [email protected]
• 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] |

• Contact: [email protected]
• WEB SITE
• Latest RIETAN-2000 released under the GNU General Public License
• New features include: Le Bail method, Whole-pattern fitting based on the maximum-entropy method (MEM) and Meed
• Original at http://homepage.mac.com/fujioizumi/rietan/angle_dispersive/angle_dispersive.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• 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] |

Original Hugo M. Rietveld Report - RCN-104 - Reactor Centrum Nederland - April 1969
• Contact: [email protected]
• Deposited at CCP14
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Software, Fortran, VAX, PC, Perl
• DATSEE, CIF Converter, Space Group Frequencies, Space Groups the BIG 5, Space Groups the little 5, Table of common include solvents.
• Original at http://www.chem.tamu.edu/xray/

• Contact: [email protected]
• Web SITE
• Source Code, UNIX and PC - MCGR, RMCA, RMCSPIN, RMCMOL, RMCPOW, RMCX
• Original at http://www.studsvik.uu.se/software/rmc/rmc.htm
• [CCP14 UK Web Mirror] |
  • Contact: [email protected]
  • FTP SITE
  • Web site at - http://www.studsvik.uu.se/software/rmc/rmc.htm
  • Source Code, UNIX and PC - MCGR, RMCA, RMCSPIN, RMCMOL, RMCPOW, RMCX
  • Original at ftp://www.studsvik.uu.se/pub/rmc_mcgr/
  • [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• 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 [email protected]
• Edinburgh Crystallography Research Group website: http://www.crystal.chem.ed.ac.uk
• Rotax deposited at the CCP14 UK Website
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• Web SITE
• In French. Includes Spacegroups Java applet in International Tables format.
• Original at: http://www.univ-lemans.fr/enseignements/physique/02/
• [CCP14 UK Web Mirror] |

• Andrew Wills ([email protected])
• Web SITE
• Solving magnetic crystal structures using direct space methods
• [Andrew Wills' homepage]

• Egbert Keller ([email protected])
• Web SITE
• Structure Drawing Program
• Original at http://www.krist.uni-freiburg.de/~kell/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Commercial Software: Atoms, Shape, et. al - DOS, Windows, Mac. Shareware CRYSCON software for Windows.
• Original at http://www.shapesoftware.com
• [CCP14 UK Web Mirror]

• Contact: [email protected]
• WEB SITE
• Commercial Quantitative Analysis Software for Windows
• Original at http://www.sietronics.com.au/siroqnt/siroqnt.htm
• [CCP14 UK Web Mirror]

• Contact: [email protected]
• WEB SITE
• Commercial Seller of Hardware and Software
• Original at http://www.roentgenseifert.com
• [CCP14 UK Web Mirror]

• Contact: [email protected]
• WEB SITE
• Shelx Single Crystal Software
• Original at http://shelx.uni-ac.gwdg.de/SHELX/index.html
• Shelxl FAQ at http://shelx.uni-ac.gwdg.de/~trs/shelxl_faq/shelxlfaq_index.html
• No Auto-Mirror
• Shelxd manuals in PDF file in Germany and HTML in the USA

• Contact: [email protected]
• WEB SITE
• Software and Manuals. Includes Maximum-Entropy Program MEED, MEEDCAB and MEND
  Rietveld Software, including real-time(changing temperature) and incommensurate refinement of Powder data
• Original at http://www.uni-tuebingen.de/uni/pki/
• [CCP14 UK Web Mirror] |

• Another MEED page in Japanese at: http://www.bk.tsukuba.ac.jp/~kumazawa/Software/Software.html

• Contact: [email protected]
• WEB SITE
• Fhkl, laueX, Triton, XmVoxe, etc
• Original at http://www.lmcp.jussieu.fr/~soyer/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• Crystallographic software available via ftp
• Original at ftp://ftp.lmcp.jussieu.fr/pub/sincris/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• 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

• Contact: [email protected]
• WEB SITE
• Single Crystal Direct Methods Structure Solution for Large Structures. ("This program has been used in a routine fashion to solve difficult structures, containing as many as 1000 unique non-H atoms, that could not be solved by traditional reciprocal-space routines based on the tangent formula alone.")
• Original at http://www.hwi.buffalo.edu/SnB/
• [CCP14 UK Web Mirror] |
• CCP14 Based SnB Tutorial Pages

• Contact: [email protected]
• WEB SITE
• Specon for Windows Spectrometry / Spectroscopy data conversion software: Specon is a converting utility between various spectrum files having various binary formats (SPEctrum CONversion). Includes plotting, zooming, etc of Spectra.
• Original at http://www.hongserver.com/Specon/Specon.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• 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: [email protected]
• 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] |

• Contact: [email protected]
• WEB SITE
• Commercial Crystallographic Company
• Original at http://www.stoe.com
• [CCP14 UK Web Mirror]

• Contact: [email protected]
• FTP SITE
• Crystallographic software and soruce code
• Original was at ftp://xray.alfred.edu
• CCP14 Web Mirror | CCP14 FTP Mirror
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Including "Ian Swainson's Fireside Guide to Rigid Bodies in GSAS"
• Deposited at CCP14
• [CCP14 UK Web Mirror] |

• WEB SITE
• For DOS/PC, works under Windows. Pole figure software optimised for Neutron data but can handle X-ray diffraction data.
• Deposited at UK CCP14 Mirror
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• SYMMOL symmetrizes a group of atoms whose coordinates, either orthogonal or oblique, are given in input.
• Original at http://www.csrsrc.mi.cnr.it/~pila/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• SYSTER is a program for the evaluation of systematic errors in single-crystal X-ray diffraction data.
• Original at http://www.sci.kun.nl/xtal/documents/software/syster.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Texture and pole figure software for Windows.
• Webpage at http://www.ceramics.nist.gov/webbook/TexturePlus/texture.htm
• Original Download at ftp://www.ceramics.nist.gov/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Includes PDFIT, Xtal Tutorial, Discus, Fourdem, et. al.
• Original at http://www.pa.msu.edu/~proffen/
• Original at http://www.uni-wuerzburg.de/mineralogie/crystal/discus/discus.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Program package for multipurpose geometrical and topological analysis of crystal structures - primarily inorganic structures. Includes: Dirichlet, ADS, IsoCryst, DiAn, AutoCN, IsoTest, StatPack.
• Original at http://www.topos.ssu.samara.ru/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• No Web Site. Contact the above authors via Email to obtain this freely available program.
• Twin3.0: Single crystal data sets can be tested if they are subject to twinning by merohedry. The volume fractions of the different twin domains can be estimated..
• Volker Kahlenberg's homepage: http://www.uibk.ac.at/c/c7/c714/staff/kahlenberg0.html

• Contact: [email protected]
• WEB SITE
• A program for calculation and graphical representation of multiple diffraction, forbidden reflections, etc
• Original at http://www.rrz.uni-hamburg.de/mpi/rossmanith/
• [CCP14 UK Web Mirror] |

UMWEG-98 - Demonstration Version - Elisabeth Rossmanith

• Contact: [email protected]
• FTP SITE
• A program for calculation and graphical representation of multiple diffraction, forbidden reflections, etc
• Original at ftp://ftp.uni-hamburg.de/pub/unihh/mineralogie/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected] and [email protected]
• WEB SITE
• Unit cell (also refines energy-dispersive x-ray diffraction (EDXD)), THERMOCALC, hb-plag, ax.
• Original at http://www.esc.cam.ac.uk/astaff/holland/
• [CCP14 UK Web Mirror] |

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

• Contact: [email protected]
• FTP Site
• Unit cell, THERMOCALC, hb-plag, ax.
• Original at ftp://www.esc.cam.ac.uk/pub/minp/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• Deposited on 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] |

• Contact: [email protected]
• FTP SITE (presently part of the ILL site)
• Bond Valence Software for Windows; can read common file formats.
• Original at ftp://ftp.ill.fr/pub/dif/valist/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Powder indexing and Rietveld software
• [UK CCP14 Mirror] |

• Contact: [email protected] and [email protected]
• Web SITE
• Automirroring Software by Hrvoje Niksic - UNIX and reference to Windows
• Original at http://sunsite.auc.dk/wget/
• [CCP14 UK Web Mirror] |

WGET - Automirroring Software by Hrvoje Niksic

• Contact: [email protected]
• FTP SITE
• UNIX
• Original at ftp://gnjilux.cc.fer.hr/pub/unix/util/wget/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

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

• Contact: [email protected]
• WEB SITE
• MS-Windows
• Original at http://www.interlog.com/~tcharron/wgetwin.html
• [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

WGET 1.4.5 for MS-Windows - compiled by Darko Budor

• Contact: ???
• WEB SITE
• MS-Windows
• Original at http://diana.zesoi.fer.hr/~dbudor/wget/
• [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

• Contact: [email protected]
• WEB SITE
• Windows based Unit cell refinement software. Subprograms are: Win_Correl, WinCrysdr, Win_Afmail, Win_celref. Interlayer spacing included in the Win_Correl subprogram.
• Original via http://fazil.rajabalee.free.fr/delphi_an.htm
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Windows based sequel to Mprof Rietveld software (originally by Andy Murray and Andy Fitch)
• Original at http://lpec.univ-lemans.fr/WinMProf/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE - website at http://www.winzip.com
• Evaluation Version of this very Useful Utility Software
• Original at ftp://ftp.winzip.com
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror]

• Contact: [email protected]
• WEB SITE
• Explanation of the Powder Diffraction Bank.
• Original at http://pobox.LeidenUniv.nl/~sgorter/
• [CCP14 UK Web Mirror] |

World Directory of Powder Programs

• Contact: [email protected]
• FTP SITE
• Database and Archive of Available Powder Programs for many Operating Systems
• Original at ftp://ftp.dl.ac.uk/wdpp/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• 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] |

• Contact: [email protected]
• WEB SITE
• Rietveld Software, including real-time (changing temperature) incommensurate and anharmonic refinement of Powder data
• Original at http://www-cristallo.grenoble.cnrs.fr/xnd/xnd.html
• [CCP14 UK Web Mirror] |
• CCP14 Based XND Tutorial Pages

XND Rietveld FTP Site - Jean-Francois Berar

• Contact: [email protected]
• FTP SITE
• Rietveld Software, including real-time (changing temperature) incommensurate and anharmonic refinement of Powder data
• Original at ftp://ftp.grenoble.cnrs.fr/xnd/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB/Tutorial SITE
• Robust Peak fitting for Windows 95 and NT - includes Koalariet fundamental parameters rietveld for Win95. The related Fourya for Windows "Line Profile Fourier Analysis" program is also available.
• Deposited at the CCP14 website
• [CCP14 UK Web Mirror] |
• CCP14 Based XFIT Tutorial Pages

• Contact: [email protected]
• WEB SITE
• DOS (runs as a DOS program under Windows)
• Interactive computer graphics program that displays, manipulates and analyzes ball and stick, polyhedral and thermal ellipsoid colored drawings of any crystal structure or molecule.
• Original at http://www.infotech.ns.utexas.edu/crystal/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• FTP SITE
• Interactive computer graphics program that displays, manipulates and analyzes ball and stick, polyhedral and thermal ellipsoid colored drawings of any crystal structure or molecule.
• Original at ftp://www.aces.utexas.edu/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Image Plate Software. Treatment of X-Ray diffraction patterns especially for polymers.
• Original at http://www.umh.ac.be/~poly/XRay/X-Ray.htm
• [CCP14 UK Web Mirror] |

X-ray for Windows - Didier Villers

• Contact: [email protected]
• FTP SITE
• Image Plate Software. Treatment of X-Ray diffraction patterns especially for polymers.
• Original at ftp://umhsp02.umh.ac.be/pub/ftp_polymers/X-Ray/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Indexing suite - (can do cubic, tetragonal, orthorhombic, hexagonal) can handle spurious peaks as given 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
• Original at http://phyhp.phy.ncku.edu.tw/~hjs/hjseng.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Energy Dispersive and/or Angular Dispersive X-ray Diffraction Analysis Software
• Original at http://www.physics.uottawa.ca/~lpsd/xrda/xrda.htm
• [CCP14 UK Web Mirror] |

XRDA FTP Site - Serge Desgreniers

• Contact: [email protected]
• FTP SITE
• Energy Dispersive and/or Angular Dispersive X-ray Diffraction Analysis Software
• Original at ftp://joule.physics.uottawa.ca/pub/lpsd/xrda/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Format conversion software for converting XY format into GSAS for Mac OS, Linux and Windows platforms.
• Original at ../ccp/ccp14/ftp-mirror/espeso/Contents

• Contact: [email protected]
• WEB SITE
• Simplified Imaging Plate Analysis Software for Windows
• Original at http://www.physics.uottawa.ca/~lpsd/simpa/
• [CCP14 UK Web Mirror] |

SImPA FTP Site - Serge Desgreniers

• Contact: [email protected]
• FTP SITE
• Simplified Imaging Plate Analysis Software for Windows
• Original at ftp://joule.physics.uottawa.ca/pub/lpsd/simpa/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] |

• Contact: [email protected]
• WEB SITE
• Single Crystal suite with Source code released under the GNU Public Licence. refinement of small to large-molecules.
• Original at http://xtal.sourceforge.net/

• Contact: [email protected]
• WEB SITE
• Crystallographic software package for fitting electron density maps and solving structures by MIR and MAD. Real-space / direct-space refinement of proteins and small-molecules.
• Original at http://www.scripps.edu/pub/dem-web/
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• 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] |

• Contact: [email protected]
• WEB SITE
• Graphical Software - The support of XPMA and ZORTEP is discontinued due to the death of the author.
• Original at http://www.rzuser.uni-heidelberg.de/~v54/xpm.html
• [CCP14 UK Web Mirror] |

• Contact: [email protected]
• WEB SITE
• Tierra like Artificial Life Simulation - Windows Executable Included
• Original at http://www.krl.caltech.edu/avida/
• CCP14 Web Mirror

• Contact: [email protected]
• FTP SITE
• Tierra like Artificial Life Simulation
• Original at ftp://ftp.krl.caltech.edu/pub/avida/
• CCP14 Web Mirror | CCP14 FTP Mirror

• Contact: [email protected]
• WEB SITE
• References
• Original at http://ai.iit.nrc.ca/baldwin/bibliography.html
• CCP14 Web Mirror

• Contact: [email protected]
• WEB SITE
• A-life simulations and references
• Original at http://www.soc.surrey.ac.uk/research/simsoc/simsoc.html
• CCP14 Web Mirror

• Contact: [email protected]
• WEB SITE
• THE HITCH-HIKER'S GUIDE TO EVOLUTIONARY COMPUTATION
• Original at http://research.de.uu.net:8080/encore/
• CCP14 Web Mirror

• Contact: [email protected] FTP SITE
• THE HITCH-HIKER'S GUIDE TO EVOLUTIONARY COMPUTATION
• Original at ftp://ftp.de.uu.net/pub/research/ci/EC/
• CCP14 Web Mirror | CCP14 FTP Mirror

• Contact: [email protected]
• WEB SITE
• Links to Apple Mac Alife software
• Original at http://www.ccnet.com/~bhill/elsewhere.html
• CCP14 Web Mirror

• Contact: [email protected]
• WEB SITE
• Links to Apple Mac Alife software
• Original at http://www.kasprzyk.demon.co.uk/www/ALHome.html
• CCP14 Web Mirror

• Contact: [email protected]
• WEB SITE
• References
• Original at http://www.aic.nrl.navy.mil/~aha/research/machine-learning.html
• Original at http://www.aic.nrl.navy.mil/~aha/research/alone.html
• CCP14 Web Mirror
• CCP14 Web Mirror

• Contact: [email protected]
• WEB SITE
• References
• Original at http://www.densis.fee.unicamp.br/~moscato/memetic_home.html
• CCP14 Web Mirror

• Contact: [email protected]
• WEB SITE
• Developmental Shoot'em'up Game using A-life techniques
• Original at http://www.krl.caltech.edu/~charles/alife-game/
• CCP14 Web Mirror

• Contact: [email protected]
• FTP SITE
• Developmental Shoot'em'up Game using A-life techniques
• Original at ftp://ftp.krl.caltech.edu/pub/alife-game/
• CCP14 Web Mirror | CCP14 FTP Mirror

• Contact: [email protected]
• WEB SITE
• Software package for multi-agent simulation of complex systems
• Original at http://www.swarm.org
• Not Mirrored
• Part of the A-life projects http://www.santafe.edu/projects/

• Contact: [email protected] FTP SITE
• Software package for multi-agent simulation of complex systems
• Original at ftp://ftp.santafe.edu/pub/swarm/
• Not Mirrored

• Contact: [email protected]
• WEB SITE
• Pointers to Artificial Life Resources
• Original at http://research.de.uu.net:8080/zooland/
• CCP14 Web Mirror

• Contact: [email protected]
• FTP SITE
• Artificial Life Programs/Animations
• Original at ftp://ftp.de.uu.net/pub/research/ci/Alife/
• CCP14 Web Mirror | CCP14 FTP Mirror

• Contact: [email protected]
• WEB SITE
• GUI Scripting Language
• Original at http://www.tclconsortium.org
• Not Mirrored

• Contact: [email protected]
• FTP SITE
• FTP Site for downloading Tcl/Tk Interpreters and other resources
• Original at ftp://ftp.scriptics.com/pub/tcl/
• CCP14 Web Mirror | CCP14 FTP Mirror

• Contact: [email protected]
• WEB SITE
• Toolkit for Tcl/Tk
• Original at http://math.nist.gov/mcsd/Staff/RLipman/tcl/tcl.html
• Not Mirrored

• Contact: [email protected]
• WEB SITE
• Expect is a tool for automating interactive application using Tcl/Tk
• Original at http://expect.nist.gov/
• CCP14 Web Mirror

• Contact: [email protected]
• WEB SITE
• DOS GNU based C/C++ environment and compilers
• Original at http://www.delorie.com/djgpp/
• Not Mirrored

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

• Contact: [email protected]
• FTP SITE
• DOS GNU based C/C++ environment and compilers
• Original at ftp://ftp.simtel.net/pub/simtelnet/gnu/djgpp/
• CCP14 Web Mirror | CCP14 FTP Mirror

• Contact: [email protected]
• FTP SITE
• Windows GNU based C/C++ environment and compilers
• Original at ftp://sourceware.cygnus.com/pub/cygwin/
• CCP14 Web Mirror | CCP14 FTP Mirror

• Contact: [email protected]
• WEB SITE
• Website with code and algorithms links - Includes EGCS C and Fortran compilers for Gnu-Win32 b19 and Mingw32
• Original at http://www.xraylith.wisc.edu/~khan/
• Original at http://www.xraylith.wisc.edu/~khan/software/gnu-win32/index.html
• CCP14 Web Mirror - Homepage
• CCP14 Web Mirror - GNU Compilers for Windows

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

• Contact: [email protected]
• FTP SITE
• FTP with code and algorithms links - Includes Out of the Box EGCS 1.1 C and Fortran compilers for Gnu-Win32 b19 and Mingw32
• Original at ftp://ftp.xraylith.wisc.edu/pub/khan/
• Original at ftp://ftp.xraylith.wisc.edu/pub/khan/egcs/mingw32/
• CCP14 Web Mirror
• CCP14 Web Mirror - EGCS Distribution

• Contact: [email protected]
• WEB SITE
• GNU based fortran compiler binaries for PC
• Original at http://www.ime.rwth-aachen.de/~michael/os2/g77/gnu_fortran.html
• CCP14 Web Mirror

• Contact: [email protected]
• WEB SITE
• Force is a free IDE (Integrated Development Environment) for FORTRAN 77 language that integrates the GNU Fortran 77 compiler (G77.
• Original at http://www.forceproject.hpg.ig.com.br/
• CCP14 Web Mirror

• Contact: [email protected]
• FTP SITE
• Practical co-operative guide
• Original at ftp://vms.huji.ac.il/fortran/index.html
• CCP14 Web Mirror

• Contact: [email protected]
• FTP SITE
• Links to Binaries ready to go for DOS/PC - just type g77 filename.f
• Plus Programmers guide to Fortran 77 as a Postscript file
• Original at http://www.star.le.ac.uk/~cgp/
• CCP14 Web Mirror

G77 Standalone Fortran Executables for DOS/PC - Clive Page

• Contact: [email protected]
• FTP SITE
• Binaries ready to go for DOS/PC - just type g77 filename.f
• Plus Programmers guide to Fortran 77 as a Postscript file
• Original at ftp://ftp.star.le.ac.uk/pub/fortran/
• CCP14 Web Mirror

• Contact: [email protected]
• 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/

• Contact: [email protected]
• 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/

• Contact: [email protected]
• WEB SITE
• Development tools based on the GNU C compiler - binaries
• Original at http://agnes.dida.physik.uni-essen.de/~janjaap/mingw32/
• CCP14 Web Mirror

• Contact: [email protected]
• FTP SITE
• Development tools based on the GNU C compiler - binaries
• Original at ftp://agnes.dida.physik.uni-essen.de/home/janjaap/mingw32/
• CCP14 Web Mirror | CCP14 FTP Mirror

• Contact: [email protected]
• WEB SITE
• Free portable C++ GUI toolkit UNIX/Windows (Mac/OS-2)
• Original at http://www.wxwindows.org
• Not Mirrored

• Contact: [email protected]
• FTP SITE
• Free portable C++ GUI toolkit UNIX/Windows (Mac/OS-2)
• Original at ftp://biolpc22.york.ac.uk/pub/
• CCP14 Web Mirror | CCP14 FTP Mirror

• Contact: [email protected]
• WEB SITE
• GUI analysis of signals and time series data made using wxWindows
• Executables for Windows, Linux, SGI, Sun, etc
• Original at http://datan.de/dataplore/
• Not Mirrored

• Contact: [email protected]
• WEB SITE
• Free portable C++ GUI toolkit UNIX/Windows (Mac/OS-2)
• Original at http://objectcentral.com/
• CCP14 Web Mirror

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

• Contact: [email protected]
• FTP SITE
• Free portable C++ GUI toolkit UNIX/Windows (Mac/OS-2)
• Original at ftp://objectcentral.com/
• CCP14 Web Mirror | CCP14 FTP Mirror

• Contact: [email protected]
• WEB SITE
• This page provides a comprehensive reference on toolkits for building graphical user interfaces (GUIs), with emphasis on resources for free software.
• Original at http://home.pacbell.net/atai/guitool/
• CCP14 Web Mirror

• Contact: [email protected]
• WEB SITE
• A repository of mathematical software, data, documents, address lists, and other useful items
• Original at http://www.netlib.org
• CCP14 Web Mirror

• Contact: [email protected]
• 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

• Contact: [email protected]
• WEB SITE
• On-line statistical software for astronomy and related fields
• Original at http://www.astro.psu.edu/statcodes/
• CCP14 Web Mirror

• Contact: [email protected]
• Web SITE
• Public domain fast fourier transform code and other links
• FFT code in the transform directory
• Original at http://www.numis.nwu.edu/
• Feasible Set Direct Methods Code for TEM: http://www.numis.nwu.edu/fs98/index.html
• Not Mirrored

• Contact: [email protected]
• WEB SITE
• On-line statistical software for astronomy and related fields
• Original at http://www.ph.tn.tudelft.nl/PRInfo/
• Not Mirrored

• Contact: [email protected]
• WEB SITE
• Mass analysis of data project.
• Original at http://www-rnc.lbl.gov/GC/
• CCP14 Web Mirror

• Contact: [email protected]
• WEB SITE
• UNIX GPL'd Open Source FTP Server Deamon
• Original at http://www.proftpd.org/
• CCP14 UK Web Mirror

• Contact: [email protected]
• FTP SITE
• UNIX GPL'd Open Source FTP Server Deamon
• Original at ftp://ftp.proftpd.org/
• CCP14 UK Web Mirror | CCP14 UK FTP Mirror

• Download: at ftp://ftp.proftpd.org/distrib/
• Download: CCP14 UK Web Mirror | Download: CCP14 FTP Mirror