This is an archive copy of the SinCris component of the IUCr web site dating from 2008. For current content please visit the RESOURCES section of https://www.iucr.org.

SinCris

Crystallographic Software Database

Last updated 08.01.2010

A	B	C	D	E	F	G	H	I
J	K	L	M	N	O	P	Q	R
S	T	U	V	W	X	Y	Z	0 - 9

Entered: Wed Dec 4 16:47:52 NFT 1996
Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Chemistry.
Description: Fortran program for the
References: /sincris-top/logiciel/prg-parst96.html

Entered: Mon Jun 21 11:47:13 DFT 1999
Operating systems: Unix, MacOS, Windows, VMS, .
Type: Binary.
Languages: CGI Web interface.
Distribution: Free
Application fields: Biology.
Description: Validation/analysis tool for macromolecular structure refinements which include anisotropic displacement parameters (ADPs). Normally this means proteins refined at atomic or near-atomic resolution, using programs such as SHELX, REFMAC or RESTRAIN.
References: http://www.bmsc.washington.edu/parvati/

Entered: Fri Oct 22 8:55:25 DFT 1999
Operating systems: Unix.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Powder.
Description: Extracts powder pattern information from GSAS files and outputs the observed, calculated, difference plots and reflection positions in a form that can be used by graphing software. It can handle multiple histograms (including time-of-flight) and multiple phases.
References: http://www.ccp14.ac.uk//ccp/web-mirrors/scott-belmonte-software

Entered: Mon Jan 12 9:15:04 NFT 1998
Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Bibliography: J.Appl.Cryst. 27, 860-861 (1994)
Description: An automatic program to generate theoretical Patterson peaks and to compare them with experimental peaks
References: mailto:chevrier@igbmc.u-strasbg.fr

Entered: Wed Sep 29 9:55:16 DFT 1999
Operating systems: Unix.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Bibliography: Egert,E., Sheldrick,G.M.; Acta Cryst. A41, 262-268, 1985
Description: Structure solution program. Location of a fragment of known geometry by integrated Patterson, packing, and direct methods
References: http://www.org.chemie.uni-frankfurt.de/egert/patsee

Entered: Mon Nov 3 9:56:58 NFT 1997
Operating systems: Irix.
Distribution: Free
Application fields: Diffraction, Graphics, visualization, virtual reality.
Description: This is a program to plot a diffraction pattern from a dataset (any ascii format reflection file) on laserprinter, Silicon Graphics or ESV window by generating a postscript file. The picture is in a style of precession film.
References: http://gamma.mbb.ki.se/~guoguang/pattern.html

PC Convolution

Entered: Wed Dec 4 16:47:52 NFT 1996
Operating systems: Windows.
Distribution: Free
Application fields: Teaching.
Description: educational software
References: UMR EE Free Software

Entered: Fri Mar 7 20:01:34 NFT 1997
Operating systems: Windows.
Type: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Biology.
Description: Molecular graphics program used for displaying
References: PCMolecule2 and MacMolecule2 Molecular Graphics Software

Entered: Mon Jan 27 10:59:28 NFT 1997
Operating systems: MacOS.
Distribution: Free
Application fields: Biology.
Description: Program PDB is free software for the Macintosh for analysis of 3D
References: Program PDB: Basic PDB Analysis

Entered: Wed Dec 4 16:47:57 NFT 1996
Operating systems: .
Distribution: Free
Application fields: Biology, Graphics, visualization, virtual reality.
Description: PDB to VRML converter for 3D examination of
References: PDB to VRML Converter

Entered: Wed Dec 4 16:47:56 NFT 1996
Operating systems: Unix.
Distribution: Free
Application fields: Biology.
Bibliography: http://www.iucr.org/journals/jac
Description: Macromolecular Geometry Browser and Analyzer. (Unix).
References: PDBtool - Macromolecular Structure Browsing and Verification - v1.0

Entered: Wed Apr 7 13:14:43 DFT 1999
Operating systems: Unix, HPUX, AIX, Linux, VMS.
Type: Source.
Languages: Fortran, C.
Distribution: Free academic
Application fields: Structure determination.
Description: Full profile structural refinement of the atomic pair distribution function (PDF). Allows the refinement of multiple data sets and/or structural phases. Provides a complimentary tool to traditional Rietveld by probing the local rather than long range structure of a material.
References: http://www.pa.msu.edu/cmp/billinge-group/discus/pdffit.html

Entered: Wed Oct 25 17:15:31 DFT 2000
Operating systems: Unix, Windows, OSF1, Linux.
Type: Binary.
Distribution: Free
Application fields: Diffraction, Scattering.
Bibliography: J. Appl. Phys. (2000) 33, 1192
Description: Data analysis package used to generate pair distributions functions (PDF's) using neutron powder diffraction data collected at neutron spallation sources
References: http://www.pa.msu.edu/cmp/billinge-group/programs/PDFgetN/

Entered: Thu Sep 20 9:27:33 DFT 2001
Operating systems: Windows, Linux.
Type: Source.
Languages: Yorick.
Distribution: Free
Application fields: Powder.
Bibliography: J. Appl.Cryst. (2001),34, 4, 536
Description: Computation of the pair distribution function (PDF) from X-ray powder diffraction data. Gives the total scattering structure function, S(Q), from the X-ray powder diffraction data by applying corrections for experimental effects such as multiple scattering, absorption, polarization effects and Compton scattering.
References: http://www.pa.msu.edu/cmp/billinge-group/programs/PDFgetX/

Entered: Mon Jan 6 13:32:21 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Plotting program
References: Transfer of PGPLOT Software

Entered: Wed Dec 4 16:50:18 NFT 1996
Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Peak fitting, see CCP14
References: CCP14 Program Suite

Entered: Thu Oct 22 12:52:47 DFT 1998
Operating systems: Unix, HPUX, Irix, AIX, Solaris, OSF1, Linux.
Type: Source, Binary.
Languages: Fortran, C.
Distribution: Free academic
Application fields: Structure determination.
Description: Versatile SHELX97 compatible multipurpose crystallographic tool implementing the following features: standard geometrical calculations, descriptors, tests, utilities, graphics....
References: http://www.cryst.chem.uu.nl/platon/

Entered: Thu Jun 26 14:34:38 DFT 1997
Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Minerals, Materials Science, Structure, Topology, symmetry.
Bibliography: J. Appl. Cryst. (1997) 30, 26-207
Description: Generation of Perovskite Structures distorted by tilting of rigid octahedra
References: mailto:pat@pix7a.phy.bnl.gov

POWDER/PWCDS

Entered: Wed Dec 4 16:50:20 NFT 1996
Operating systems: .
Application fields: Minerals, Powder, Chemistry.
Description: Indexation of Debye-Scherrer Powder diagrams
References: The various freewares made by Laboratoire de Physique des Solides Orsay

POWDIS-POWUTL

Entered: Fri Mar 6 16:11:16 NFT 1998
Operating systems: Windows.
Distribution: Free academic
Application fields: Minerals, Powder.
Description: Display and simulation of powder patterns
References: http://www.ucg.ie/cryst/powder.htm

PREMOS91/REMOS

Entered: Tue Mar 31 15:21:49 DFT 1998
Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Powder.
Description: Programs for Modulated Structures 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.
References: http://www.nirim.go.jp/~yamamoto/ , http://www.dl.ac.uk/CCP/CCP14/ccp/web-mirrors/remos/%257Eyamamoto/

Entered: Mon Jan 20 9:33:38 NFT 1997
Operating systems: Irix.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality, Biology.
Description: PREPI is a molecular graphics program which can be used to EASILY
References: http://bonsai.lif.icnet.uk/people/suhail/prepi.html

Entered: Mon Mar 8 13:15:59 NFT 2004
Operating systems: Windows.
Distribution: Free academic
Application fields: diffusion, scattering
Description: Perfoms manipulations with experimental small-angle scattering data files such as: averaging, subtraction, merging, extrapolation to zero concentration and curve fitting and evaluates the integral parameters from Guinier and Porod plots such as radius of gyration
References: http://www.embl-hamburg.de/ExternalInfo/Research/Sax/index.html

Entered: Mon Jan 6 13:15:59 NFT 1997
Operating systems: .
Operating systems: .
Application fields: Materials Science, Structure determination.
Description: Yamamoto's software for modulated structures
References: Wellcome to the Superspace

Entered: Wed Dec 4 16:53:13 NFT 1996
Operating systems: .
Application fields: Biology.
Description: Checks the stereochemical quality of a protein structure
References: PROCHECK - protein structure checks

Entered: Mon Jun 2 16:53:26 NFT 2003
Operating systems: Windows.
Distribution: Free academic
Application fields: Chemistry, Graphic visualization, modelling
Description: Modeling package. Includes Molecular Mechanics(MMX)and Semi-emprical(Mopac 6.0) for geometry optimization,conformationnal research(using recent techniques as genetic algorithms),Lipophicity calcs(Logp..),Qsar and datamining(Factorial analysis,neuronal network&genetic algorithm)
References: http://pro.chemist.online.fr

Entered: Wed Dec 4 16:53:26 NFT 1996
Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Rietveld method, see CCP14
References: CCP14 Program Suite

Entered: Tue Dec 28 18:28:47 NFT 1999
Operating systems: Windows.
Type: Binary.
Languages: C.
Distribution: Free
Application fields: Powder.
Bibliography: Crystallography Report, Vol. 42, No.2, pp.202-206
Description: GUI programm for X-ray and neutron powder data treatment. Peak fitting. Overlapping reflections. Permits to process total pattern part by part. DOS and WINDOWS operating systems.
References: http://cc.nifhi.ac.ru/~zhurov/

Entered: Thu May 21 11:23:40 DFT 1998
Operating systems: Unix.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Powder.
Bibliography: J.A.C. (1998) 31,111
Description: functions to calculate powder-pattern peak profiles with axial-divergence asymmetry
References: ftp://cryst.ciw.edu/profile/

Entered: Tue Oct 10 17:28:48 NFT 2006
Operating systems: Irix, Linux.
Type: Binary.
Distribution: Free academic
Application fields: Biology.
Description: Aimed at the determination of a protein's native fold. Assists you in protein structure quality control. It calculates a score for your input-structure. Scores of native protein folds are in a characteristic range.
References: http://www.came.sbg.ac.at/typo3/index.php?id=prosa

Entered: Thu Sep 10 9:25:37 DFT 1998
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder.
Description: Set of popular programs for powder diffraction data analysis: PRMAIN maintains data files and prepares input files, APPLE refinement of unit cell parameters, DICVOL indexing, LATCON refinement of unit cell parameters, LAZY diffraction pattern simulation, NEWPEAK diffraction pattern analysis, POWDER, TREOR,VISSER indexing...
References: ftp://trurl.ch.uj.edu.pl/proszki/

Entered: Mon Jan 6 13:12:33 NFT 1997
Operating systems: Unix, VMS.
Application fields: Biology.
Description: Integrated collection of crystallographic programs designed for
References: /sincris-top/logiciel/prg-protein.html

Entered: Mon Jan 6 13:12:33 NFT 1997
Operating systems: .
Application fields: Biology.
Description: Protein Sequence Analysis
References: Protein Sequence Analysis (PSA) E-mail Server

Entered: Rhu Nov 22 13:12:33 NFT 2007
Operating systems: Web.
Distribution: Free
Application fields: Biology.
Bibliography: J.A.C. (2007) 40,773
Description: A web based suite for protein structure analysis. Calculate and display various hidden structural and functional features of three-dimensional protein structures.
References: http://iris.physics.iisc.ernet.in/cgi-bin/psap/index.pl

Entered: Fri Jan 08 11:47:54 DFT 2010
Operating systems: Windows.
Type: Binary, Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Diffraction.

Bibliography: J.Appl.CrysT; (2003), 36, 1098-1100
Description: Calculation and graphical representation of multiple diffraction patterns (intensity dependent psi-lambda peak location plot). Version 01.01
References: http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html

Entered: Mon Jan 27 10:55:56 NFT 1997
Operating systems: Unix, Windows, MacOS.
Languages: Java.
Distribution: Free
Application fields: Biology.
Description: Java based vizualization tool for viewing PSdb entries. The
References: PSdbView - Availability

Entered: Mon Mar 12 12:16:04 NFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Powder.
Bibliography: Sergio Bruckner, Powder Diffraction, 15(4), 218-219 (2000)
Description: Analysis of powder diffraction patterns. Allows cell refinement, peak search and indexing, background estimation, peak fitting. Allows also the use of diffractograms collected with CPS 120 detectors. A calibration procedure is available to convert "channel" units into "2-theta" units.
References: ftp://ftp.cc.uniud.it/pulwin/

Entered: Mon Nov 24 9:25:59 NFT 1997
Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Languages: Perl.
Distribution: Free
Application fields: Biology.
Description: Perl library for reading and writing PDB format coordinate files. The PdbRead subroutine is hacked/translated from the CCP4 fortran library PDBREAD (in RWBROOK.F). It's useful for writing perl jiffies.
References: http://www.biochem.usyd.edu.au/~charlieb/tools.html

Entered: Fri May 1 10:35:37 DFT 1998
Operating systems: Windows.
Distribution: Commercial
Application fields: Materials Science.
Description: Analysis of pairs of rocking curves to give strain, relaxation, and composition information for ternary alloy layers.
References: http://www.bede.com/peak.html

Entered: Wed Apr 2 9:58:41 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: On-line calculation of Fourier trnasforms. Allowa EM operator to see the image and the FT on the same screen.
References: http://www.calidris-em.com/pentacle.htm

Pepinsky's Machine

Entered: Tue Mar 13 16:34:17 NFT 2001
Operating systems: Irix, Solaris, OSF1, Linux.
Type: Source, Binary.
Languages: C.
Distribution: Free
Application fields: Diffraction, Teaching.
Bibliography: Glykos, N.M., J.Appl.Cryst.(2000), Vol.32, 821-823
Description: Both a teaching aid to illustrate the principles and the application of the Fourier series in crystallography, and a research tool to permit the systematic calculation of permutation syntheses for all centrosymmetric plane groups.
References: http://origin.imbb.forth.gr/~glykos/

Entered: Tue Jan 7 11:18:57 NFT 1997
Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry.
Description: Use of diffraction patterns for chemical identification
References: Calidris - Home Page

Photon Scattering Software

Entered: Wed Dec 4 16:48:58 NFT 1996
Operating systems: .
Application fields: Scattering.
Description: Photon Scattering Software
References: Synchrotron Scattering Software List

Piotr Marczuk reflectivity calculator

Entered: Thu May 27 9:40:26 DFT 1999
Operating systems: Unix, MacOS, Windows, VMS, .
Type: Binary.
Distribution: Free
Application fields: Materials Science.
Description: GUI to calculate the neutron or x-ray reflectivity from a (repetitive) multilayered sample, i.e. a Langmuir-Blodgett film.
References: http://piotr.chem.tu-berlin.de/cgi-bin/parratt.pl

Entered: Mon Dec 21 10:42:57 NFT 1998
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Biology, Graphics, visualization, virtual reality.
Description: Draw vector maps and perform DNA sequence analysis. Integrated web browser and ability to instantly convert sequence files from the Internet into fully labeled graphical maps.
References: http://www.redasoft.com/products.htm

Plasmid Processor

Entered: Wed Dec 4 16:50:18 NFT 1996
Operating systems: Windows.
Distribution: Free
Description: Tool for plasmid presentation for
References: Plasmid Processor Homepage

Point Group Tutorial

Entered: Wed Nov 8 9:32:28 NFT 2000
Operating systems: MacOS, Windows.
Type: Binary.
Languages: Authorware.
Distribution: Free
Application fields: Chemistry, Graphics, visualization, virtual reality, Minerals, Topology, symmetry, Teaching.
Description: Multimedia program designed to help students identify symmetry elements and assign point groups to molecules. Includes example molecules for each point group and an interactive tutorial based on the traditional flow-chart method for assigning point groups.
References: http://www.emory.edu/CHEMISTRY/pointgrp/

Entered: Fri Sep 9 13:14:11 NFT 2005
See dSNAP

Powder Diffraction

Entered: Mon Jan 6 13:14:11 NFT 1997
Operating systems: VMS, Unix, Windows.
Application fields: Chemistry, Minerals, Powder.
Description: Powder Diffraction programmes (World Directory)
References: /sincris-top/logiciel/prg-powder.html

Entered: Thu Feb 8 18:43:46 NFT 2001
Operating systems: Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Bibliography: http://www.iucr.org/journals/jac
Description: Displays crystal structures, uses different data formats... The aim of this program is the intuitive generation of initial structure models to use them in refinement procedures, e.g. in so called Rietveld programs. l structures, uses different structure data import formats,
References: http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html

Entered: Thu Sep 20 9:20:36 DFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Powder.
Bibliography: J. Appl. Cryst. (2001),34, 4,535
Description: Suite of applications designed to ease the treatment of X-ray powder diffraction. Development of the earlier program Convert for Windows.
References: http://www.ccp14.ac.uk

Entered: Mon Feb 1 12:36:24 NFT 1999
Operating systems: Windows.
Type: Source, Binary.
Languages: Fortran, Visual Basic.
Distribution: Free academic
Application fields: Powder.
Description: Graphical display of the diffraction pattern, smoothing, K-alpha2 elimination, background strip, peak search, automatic correction of the zero-angle error, indexing of the Powder x patterns and data format conversion prepare data files for EXPO, DBWS, FULLPROF, GSAS, SIMPRO progams and much more.
References: mailto:chengdon@aphy.iphy.ac.cn

Entered: Mon Apr 11 8:50:21 NFT 2005
Operating systems:Windows, Linux, MacOS.
Application fields: Mineralogy, Powder
Distribution: Free academic
Description: A multi-pattern data reduction and graphical presentation software
References: http://www.fkf.mpg.de/xray/html/powder3d.html

Entered: Tue Jan 7 16:50:21 NFT 2003
Operating systems:Windows.
Application fields: Mineralogy.
Description:A program to convert powder diffraction datafile formats
References: http://www.crystal.vt.edu/crystal/software.html

Entered: Wed Oct 7 10:50:21 NFT 2009
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Biology, Graphics, visualization
Description: Protein visualisation tool. Aims to provide a powerful, extensible environment in which users can easily customise the program to view the data exactly how they want
References: http://members.iinet.net.au/~lahg/procreate/

Entered: Wed Dec 4 16:50:21 NFT 1996
Operating systems: Unix.
Application fields: Biology.
Description: Data conversion program provided as part of the
References: PreQuest

Entered: Wed Dec 4 16:51:47 NFT 1996
Operating systems: Windows.
Distribution: Commercial
Application fields: Biology.
Description: To choose primer for PCR or oligonucleotide probes.
References: PrimerDesign Welcome Page

Entered: Wed Dec 4 16:53:13 NFT 1996
Operating systems: Windows.
Distribution: Free
Application fields: Biology.
Description: Multiple protein
References: /sincris-top/logiciel/prg-proanwin.html

ProcessDiffraction

Entered: Mon Jan 13 17:12:33 NFT 2004
Operating systems:Windows
Distribution: Free
Application fields: Mineralogy, Powder, Electron Microscopy
bibligoraphy: Proceedings of EUREM 12, Brno (L Frank and F Ciampor, eds.), Czechoslovak Society for Electron Microscopy, Brno, 2000, pp. I379-I380)
Description: To process electron diffraction patterns from polycrystalline or amorphous samples
References: http://www.mfa.kfki.hu/~labar/ProcDif.htm

Entered: Tue Jan 6 13:12:33 NFT 1997
Operating systems: .
Distribution: Free academic
Application fields: Biology.
Description: Protein Fold Identification Tool. Combines an aminoacid sequence
References: /sincris-top/logiciel/prg-profit.html

Entered: Fri Mar 7 20:01:15 NFT 1997
Operating systems: .
Type: Binary.
Distribution: Free academic
Application fields: Biology.
Description: ProMSED2 is the enhancement of ProMSED made according to user's
References: ftp://ftp.ebi.ac.uk/pub/software/dos/promsed/ , ftp://iubio.bio.indiana.edu/molbio/ibmpc/

ProcessDiffraction

Entered: Fri Sep 8 12:34:11 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Electron microscopy.
Bibliography: Proc. EUREM 12, (2000) Czech. Soc. Electr. Mic., Brno, pp. I379-I380
Description: Transforms selected area electron diffraction (SAED) ring patterns into XRD-like distributions by integrating intensity around complete circles (or ellipses if a distortion is present) and shows it as a function of the radius of the circle. Rings in the measured pattern are automatically detected and d-values together with line-intensities are automatically listed. Correction for elliptical distortion has been added to the possibilities. Markers show on the distribution the positions and intensities of the diffraction lines of known phases. And more...
References: http://www.mfa.kfki.hu/~labar/ProcDif.htm

Entered: Mon Jan 6 13:14:11 NFT 1997
Operating systems: .
Application fields: Structure determination.
Description: Basic search engine for the CSD. It allows the user to
References: The Cambridge Structural Database System

Entered: Tue Sep 14 10:42:12 DFT 2004
Operating systems: Unix.
Distribution: Free
Application fields: Powder.
Bibliography: J. Appl. Cryst. (2001). 34, 392-397
Description: Quantitative phase analysis of polycrystalline mixtures by means of the Rietveld method.
References: http://www.ic.cnr.it/

Quantum Image

Entered: Mon Jan 6 13:39:12 NFT 1997
Operating systems: Windows.
Application fields: Graphics, visualization, virtual reality.
Description: Image Processing software
References: Quantum Image

Entered: Mon Jan 27 10:56:39 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Topology, symmetry.
Description: QuasiTiler draws Penrose tilings and their generalizations. This
References: About QuasiTiler version 3.0

Queen of Spades

Entered: Tue Mar 13 16:36:36 NFT 2001
Operating systems: Irix, Solaris, OSF1, Linux.
Type: Source, Binary.
Languages: C.
Distribution: Free
Application fields: Structure determination.
Bibliography: Glykos, N.M. & Kokkinidis, M. (2000)Acta Cryst., D56, 169-174
Description: Implementation of a Molecular Replacement method which simultaneously determines the rotational and translational parameters of all copies of a search model in the crystallographic asymmetric unit of a target structure.
References: http://origin.imbb.forth.gr/~glykos/

Quick and Dirty Program Collection

Entered: Fri Feb 21 19:15:01 NFT 1997
Operating systems: Unix, VMS.
Distribution: Free
Description: The Q & D program collection represents some of the "quick and
References: program listing

Entered: Mon Jan 6 13:14:18 NFT 1997
Operating systems: Unix, Windows.
Application fields: Biology.
Description: Sequence/Structure Search and Display. (i) Find a
References: Applet QuickPDB

Entered: Mon Apr 12 7:49:21 DFT 1999
Operating systems: MacOS.
Type: Binary.
Distribution: Free
Application fields: Modelling, Mathematics.
Description: Tool to reconstruct source data by tracing them from plotted diagrams
References: http://servermac.geologie.uni-frankfurt.de/QuickTrace.html

Entered: Tue Nov 28 15:37:49 NFT 2000
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Materials Science.
Bibliography: J. Appl.Cryst.22 (1989) 387.
Description: Radial distribution function analysis of X-ray diffraction data.
References: http://www.pa.msu.edu/~petkov/software.html

Entered: Fri May 1 10:52:31 DFT 1998
Operating systems: Windows.
Type: Binary.
Application fields: Materials Science.
Description: Characterization of samples using X-ray rocking curve data, by simulation of the diffracted intensity profile using a dynamic simulation package
References: http://www.bede.com/rads.html

Entered: Mon Jan 6 13:14:29 NFT 1997
Operating systems: Windows, MacOS, Unix, .
Distribution:
Application fields: Biology, Graphics, visualization, virtual reality.
Description: molecular graphics visualisation tool
References: RasMol Home Page , RasMol

Entered: Mon Jan 6 13:14:39 NFT 1997
Operating systems: .
Application fields: Biology, Chemistry, Graphics, visualization, virtual reality.
Description: photorealistic molecular graphics
References: Raster3D (photorealistic molecular graphics)

Entered: Mon Jan 6 13:14:53 NFT 1997
Operating systems: .
Distribution: Free
Application fields: .
Description: Notes and FTP Services
References: ftp://rose.bmc.uu.se

RAYFLEX - ANALYZE

Entered: Mon Dec 15 13:04:30 NFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Scattering, Surface.
Description: rocking curves of simple layer structures, curves of superlattices for 001, 111 and 220 oriented substrates. Part of Seifert package.
References: mailto:ROENTGENSEIFERT@t-online.de

Entered: Mon Feb 22 8:57:48 NFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Materials Science.
Description: Simulates high-resolution diffraction (rocking) curves for practically any diffraction geometry. Simulation based on dynamical diffraction theory.
References: http://www.accesscom.com/~xray/radicon/

Entered: Wes Apr 9 8:57:48 NFT 2008
Operating systems: Windows.
Type: Binary.
Language: Fortran
Distribution: Free Academic
Description: Single crystal data reduction program. Corrects Lp, absorption and background intensities. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp, absorption and background corrected structure factors.. Similar to DATARED. GUI version as reducewin.
References: http://www.saraxraygroup.net/computer-programs.html

Entered: Mon Jan 6 13:15:22 NFT 1997
Operating systems: .
Application fields: Materials Science, Structure determination.
Description: Yamamoto's software for modulated structures
References: Wellcome to the Superspace

Entered: Wed Nov 15 10:50:33 NFT 2000
Operating systems: Unix.
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Structure, Structure determination, Topology, symmetry.
Description: leastsquares program for the refinement of modulated structures for a single crystal.
References: http://www.nirim.go.jp/~yamamoto/

Entered: Wed Jan 22 17:19:55 NFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Shareware
Application fields: Structure determination.
Description: Graphic interface for SHELXS-86, SHELXL-93, XS and XL
References: Len's Page

Entered: Mon Jan 6 13:16:00 NFT 1997
Operating systems: .
Application fields: Structure determination.
Description: ICSD interrogation software
References: ICSD/RETRIEVE

Entered: Thu Jun 8 11:52:06 DFT 2007
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Electron Microscopy
Bibliography: J.A.C. 2007, 40, 3, p614 Description: For exit-wave reconstruction and experimental high-resolution transmission electron microscopy image alignment. While the exit-wave reconstruction is performed mainly using the maximum-likelihood method, image alignments may be carried out using several algorithms, including the time-consuming but robust genetic algorithm.
References: lmpeng@pku.edu.cn

Entered: Fri Oct 9 11:52:06 DFT 1998
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Minerals.
Bibliography: IUCR Web: /comm/cpd/Newsletters/no20summer1998/art15/art15.htm
Description: Rietveld program that allows interaction with the refinement process on a cycle by cycle basis using a graphic interface. The program is derived from the LHPM program which has its origins in the DWBS2.9/3.2 program of Wiles and Young, that in turn is a weak descendant of Rietveld?s original code and Alan Larsons space group code.
References: ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/ , http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/ansto/pub/physics/neutron/rietveld/Rietica_LHPM95/

Entered: Wed Jan 29 10:22:02 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Materials Science.
Description: Reverse Monte-Carlo modelling. Suite for analysis and modelling of disordered materials - liquids, glasses, amorphous materials, disordered crystals - based on experimental data from neutron diffraction, X-ray diffraction and EXAFS.
References: RMC modelling

Entered: Wed Oct 15 8:52:06 DFT 1997
Operating systems: Windows.
Type: Binary.
Languages: C.
Distribution: Free
Application fields: Materials Science.
Bibliography: http://www.studsvik.uu.se/rmc/rmchome.htm
Description: Reverse Monte Carlo Modelling. PC Windows version of the RMC suite. There are two differences with the original RMCA software. The .his file is not created, and the timelim and timesav parameters have different significations.
References: http://fluo.univ-lemans.fr:8001/glasses/rmca/rmcaw95.html

Entered: Mon Oct 11 10:47:56 DFT 1999
Operating systems: Unix, Windows, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: Calculates R-Factors to assess quality of X-Ray data.
References: http://www.imb-jena.de/www_sbx/projects/sbx_qual.html

Entered: Thu Apr 3 10:44:28 DFT 2003
Operating systems: Windows, MacOS.
Type: Binary.
Distribution: Free
Application fields: Mineralogy, Structure determination.
Description: determines quantitative mineralogy in powdered samples by comparing the integrated X-ray diffraction (XRD) intensities of individual minerals in complex mixtures to the intensities of an internal standard.
Refeences: ftp://brrcrftp.cr.usgs.gov/pub/ddeberl/RockJock/

Entered: Fri Mar 31 16:44:28 DFT 2000
Operating systems: Windows.
Type: Binary.
Languages: C.
Distribution: Free
Application fields: Materials Science, Surface.
Bibliography: J. Appl. Cryst. (2000) 33, 2, 401-405
Description: Refinment of surface structures. All main features one encounters on surfaces, like roughness, relaxations, reconstructions and multiple domains, are taken into account.
References: mailto:vlieg@sci.kun.nl

Entered: Wes Oct 15 13:16:31 NFT 2003
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Structure, Modeling.
Description:Determine Twin Matrix from Fo/Fc Data
References: http:www.ccp14.ac.uk/ccp/web-mirror/rotax/

Entered: Mon Jan 6 13:16:31 NFT 1997
Operating systems: Windows.
Application fields: Minerals, Powder, Chemistry.
Description: Printing utility for Rietveld data and powder diffraction
References: RSDPLOT

Entered: Tue Jan 7 16:08:00 NFT 2003
Operating systems: Windows.
Type: Binary.
Languages: Turbo-Pascal 7.0.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Bibliography: J. Appl. Cryst. (1997) 30, 84-85
Description: Plot of data from Rietveld method programs. Read FAT-Rietan files as well as DBWS, GSAS Output Postscript.
References: http://www.jcrystal.com/steffenweber/

Entered: Mon Jan 6 13:14:53 NFT 1997
Operating systems: .
Application fields: Biology.
Description: Creates restrictions sites.
References: RecMap

Entered: Mon Mar 22 22:41:23 NFT 1999
Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Shareware
Application fields: Diffraction.
Description: Diffraction patterns editor and analyzer. Specifically designed to works with overlapped peaks and "non-ideal" or "noisy" patterns. May be used with any angle-dispersive X-Ray and Neutron Powder diffraction patterns files. Drag-and-drop WYSIWYG approach.
References: http://www.chat.ru/~meola/

Resources for developers

Entered: Wed Oct 14 15:48:35 DFT 1998
Operating systems: Unix, MacOS, Windows.
Type: Source.
Distribution: Free
Application fields: Mathematics, computing.
Description: Collaborative computational project: list of resources, compilers... for developpers.
References: http://www.ccp14.ac.uk/recomm/index.html

Entered: Mon Jan 6 13:16:14 NFT 1997
Operating systems: MacOS.
Application fields: Biology, Graphics, visualization, virtual reality.
Description: image analysis
References: Rhinolyzer

Entered: Mon Jan 6 13:16:31 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Description: Rietveld programs
References: /sincris-top/logiciel/prg-rietpc.html

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Copyright IUCr and UPMC, Paris, France, Please send your comments and your suggestions to Yves Epelboin,Yves.Epelboin@lmcp.jussieu.fr