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 07.10.2009
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D  [top]

DASH
Entered: Thu Dec 28 8:56:21 DFT 2006
Operating systems: Windows.
Type: Binary.
Languages: Fortran .
Distribution: Commercial
Bibliography: JAC (2006) 39, 6, 910
Application fields: Structure, Structure determination, Powder.
Description: User-friendly graphical-user-interface-driven computer program for solving crystal structures from X-ray powder diffraction data, optimized for molecular structures.
References:http://www.ccdc.cam.ac.uk/
DATARED
Entered: Thu Apr 9 8:56:21 DFT 2008
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free Academic use
Application fields: Structure determination
Description: For the data reduction. 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. See also dremablp. Exists as a GUI version named dataredwin.
References:http://www.saraxraygroup.net/computer-programs.html
DATCOR
Entered: Thu Jun 19 8:56:21 DFT 1997
Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Structure determination.
Description: Semi-empirical absorption correction (North algorithm). Input azimuthal data with psi angles. Many novel smoothing and data display routines.
References: http://www.chem.tamu.edu/services/crystal/programs/
DATSEE
Entered: Tue Jan 7 11:19:56 NFT 1997
Operating systems: Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Instrumentation, Structure determination.
Description: companion program for the then
References: Crystal and Molecular Structures Laboratory
DBWS Tools
Entered: Sat Oct 13 17:04:16 DFT 2007
Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Free
Application fields: Minerals, Powder.
Bibliography: J. Appl. Phys. (2000) 33, 1189
Description: Graphical interface for DBWS, program for Rietveld
   refinements. Handles refinement jobs by compiling Input Control
   Files (ICF's) for DBWS, importing the CIF files from ICSD, running
   the program and showing the graphical results using the shareware
   program DMPlot, which plots diffraction patterns.
References: http://www.fisica.ufc.br/raiosx/dbws.html
DBWatcher
Entered: Fri Nov 15 17:40:02 NFT 1996
Operating systems: Solaris, Irix, VMS.
Application fields: Biology.
Description: Sequence analysis batch software
References: DBWatcher
DDMP
Entered: Fri Nov 15 17:40:02 NFT 1996
Distribution: Free
Application fields: Structure determination, Biology.
Description: Difference Distance Matrix display
References: Difference Distance Matrix Plot Description
DEBVIN
Entered: Fri Feb 6 16:36:24 NFT 1998
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder.
Bibliography: J. Appl. Cryst. (1997) 30, 207-208
Description: Rietveld refinment with generalized coordinates subjected to geometrical constraints.
References: http://www.uniud.it/~bruckner/debvin.html
DEF4
Entered: Fri Nov 15 17:40:14 NFT 1996
Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Materials Science, Diffraction.
Description: Simulation of plane wave topographs for dislocations
References: /sincris-top/logiciel/def4/
DEFW
Entered: Fri Nov 15 17:40:14 NFT 1996
Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Materials Science, Diffraction.
Description: Simulation of section topographs for dislocations
References: /sincris-top/logiciel/defw/
DEJAVU
Entered: Mon Jan 21 12:21:44 NFT 2002
Operating systems: Unix.
Languages: Perl.
Distribution: Free
Application fields: Biology.
Bibliography: JAC (2002) 35,1,137-139
Description: To recognize arrangements of secondary structure elements. Available as program (FTP server) or CGI-scipt (http server).
References: http://portray.bmc.uu.se/dejavu , ftp://xray.bmc.uu.se/pub/gerard/dejavu
DEMON
Entered: Fri Nov 22 8:25:57 NFT 1996
Operating systems: Irix, Unix.
Type: Source.
Distribution: Free
Application fields: Biology.
Description: Protein program suite. Name short for density modification
References: /sincris-top/logiciel/prg-demon.html
DENZO
Entered: Fri Nov 22 8:25:57 NFT 1996
Operating systems: Unix.
Type: .
Distribution: Commercial
Application fields: Biology.
Description: DENZO is the integration component of a set of programs, HKL, authored by Wladek Minor and Zbyszek Otwinowski.
References: /sincris-top/logiciel/prg-denzo.html
DIAMOND
Entered: Fri Oct 22 9:33:20 DFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry.
Bibliography: J. Appl. Cryst. (1999) 32, 5, 1028-1029
Description: Visual crystal structure information system for molecular and solid state chemists as well as for surface and material scientists.
References: http://www.crystalimpact.com/diamond/
DICVOL91
Entered: Fri Nov 22 8:25:57 NFT 1996
Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: part of the CCP14 suite. Indexing program
References: CCP14 Program Suite
DIFABS
Entered: Fri Mar 7 20:01:19 NFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Structure determination.
Description: PC version of the program by N.Walker with test files.
References: DIFABS
DIFFaX
Entered: Thu May 3 12:04:30 DFT 2001
Operating systems: Unix, MacOS, Windows, .
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Diffraction.
Bibliography: Proc. R. Soc. A (1991) 433, 499-520
Description: Calculates diffraction patterns from crystals that contain coherent planar defects, such as twins and stacking faults. Computes the average wave function from each layer occured in a faulted crystal and the incoherent intensity contribution
References: ftp://ftp.nj.nec.com/pub/treacy/DIFFaX_v1807/
DIFFRACplus TOPAS
EM>Entered: Mon Sep 27 09:33:48 NFT 2004
Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry, Mineralogy, Powder.
Description: Graphics based profile analysis program integrating various types of X-ray and neutron diffraction analyses by supporting all profile fit methods currently employed in powder diffractometry
References: http://www.bruker-axs.de/index.html?page=/products/gd/topas.php
DIMS
Entered: Tue Dec 11 17:33:48 NFT 2001
Operating systems: Windows, Linux.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: direct-method program for solving 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 ( 4D-modeling in VEC).
References: http://cryst.iphy.ac.cn/Project/cata_program/program.html#DIMS
DIRDIF
Entered: Thu Oct 14 9:20:55 DFT 1999
Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Bibliography: http://www.ccp14.ac.uk/tutorial/dirdif/installunix.html
Description: Computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors. Dirdif 99.2 enhancements over Dirdif 96 is that it is more powerful and can handle significant deviations from the correct cell contents.
References: http://www-sci.sci.kun.nl/xtal/documents/software/dirdif.html
DISCUS
Entered: Wed Apr 7 13:11:25 DFT 1999
Operating systems: Unix, HPUX, Linux.
Type: Source.
Languages: Fortran, C.
Distribution: Free academic
Application fields: Modelling, Materials Science, Scattering, Teaching.
Description: Diffuse Scattering and Defect-structure simulation. Simulates crystal structures and to calculate the corresponding Fourier transform.
References: http://www.uni-wuerzburg.de/mineralogie/crystal/discus/discus.html , http://www.pa.msu.edu/cmp/billinge-group/discus/discus.html
DLS-76
Entered: Mon Sep 28 11:24:00 DFT 1998
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Powder.
Description: Simulation of crystal structures by geometric refinement.
References: http://www.kristall.ethz.ch/LFK/software/xrs/
DOCK
Entered: Fri Nov 22 8:26:18 NFT 1996
Application fields: Biology.
Description: Docking of molecules. Generates many possible
References: DOCK Home Page
DOMAK
Entered: Tue Jan 7 11:08:12 NFT 1997
Operating systems: .
Application fields: Biology.
Description: Program to define domains in protein 3D structures.
References: The Barton Group Home Page
DPLOT
Entered: Mon Jan 6 13:31:02 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: 2D Graphing Utility
References: DPLOT
DPS
Entered: Thu Mar 19 15:33:43 NFT 1998
Operating systems: Unix, Irix, Linux.
Type: Binary.
Distribution: Free academic
Application fields: Biology.
Bibliography: J. Appl. Cryst. 30, 6, 1036, 1997
Description: Complete package for data processing of crystallographic area detector data. Special features will be a transparent networking environment with a Web-based graphical user interface and parallized code for the most time consuming computational methods.
References: http://bilbo.bio.purdue.edu/~viruswww/Rossmann_home/rstest.html
DRAGON
Entered: Mon Jun 2 12:09:21 DFT 1997
Operating systems: Irix.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: DRAGON is a protein modelling tool using Distance Geometry. DRAGON attempts to predict the tertiary structure of a smallDRAGON communicates with you through a simple command-line interface which is used to specify parameter values and input filenames. soluble protein, given its sequence, the secondary structure and possibly a set of interresidue distance restraints.
References: http://www.nimr.mrc.ac.uk/~mathbio/a-aszodi/dragon.html#moinfo , http://www.nimr.mrc.ac.uk/~mathbio/r-munro/dragon.html
DRAW
Entered: Fri Mar 7 20:01:17 NFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: The best and fastest way to get HPGL files into WORD 6 documents. This server does not answer anymore.
References: DRAW
DRAWHCA
Entered: Tue Jun 23 8:49:16 DFT 1998
Operating systems: Unix.
Type: Binary.
Languages: WWW cgi-bin.
Distribution: Free
Application fields: Biology.
Bibliography: Cell. Mol.Life Sci. (1997) 53, 621-645
Description: HCA drawing directly through the Web from amino-acids sequences
References: /sincris-top/logiciel/prg-hca.html
DRAWxtl
Entered: Mon Apr 2 16:24:36 DFT 2001
Operating systems: MacOS, Windows, Linux.
Type: Source, Binary.
Languages: C.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Display of crystal structures (ball-and-stick, polyhedra, thermal ellipsoids). Can import data in Shelx, Gsas, Cif and CSD fdat format. Produces output files in the Virtual Reality Modelling Language (VRML) or Persistence of Vision (POV-RAY) ray-tracing formats. The VRML format can be viewed locally or across the Internet, and the viewer can rotate and/or zoom the drawing in real time. Beginning with V2.4, the user can generate either VRML V1.0 or VRML97 (V2.0) format. In the latter form, it is possible to animate drawings as shown in the 'wrl' files included in the distribution.
References: http://www.lwfinger.net/drawxtl/
DREMABLP
Entered: wed Jul 18 19:00:51 NFT 2007
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free Academic Use
Application fields: Characterization, Powder.
Description: Single crystal data reduction program. Corrects Lp, absorption and background. Applicable to any system. To single crystal spheres. Exists as a GUI version named dremablpwin.
References: http://www.saraxraygroup.net/
DRXWin
Entered: Sat Feb 21 19:00:51 NFT 1998
Operating systems: Windows.
Distribution: Shareware
Application fields: Minerals.
Description: Graphical and Analytical Tools for XRD Powder Patterns. Let you work with X-Ray diffraction files coming from several diffractometers (Siemens, Philips, Rigaku, Stoe, Seifert, etc.), and Rietveld programs like FullProf and RIET7.
References: http://icmuv.uv.es/drxwin/default_eng.htm
DS
Entered: Fri Nov 22 8:26:19 NFT 1996
Application fields: Structure determination, Biology.
Description: 4-circle Diffractometer Simulation
References: ftp://indy.polymer.hokudai.ac.jp/pub
Datasqueeze
Entered: Tue Jan 04 8:53:19 DFT 2005
Operating systems: MacOS, Windows, Linux.
Type: Binary.
Distribution: commercial
Application fields: Diffraction, scattering, data analysis.
Description: graphical interface for analyzing data from 2D x-ray detectors (image plate, CCD, wire). Facilities for pixel-by-pixel examination of the raw data, re-centering and calibrating the image, correcting for detector tilt relative to the incident beam, producing x-y plots of intensity versus Q (the momentum transfer), 2-theta, Qx, Qy, chi, as a Porod or Guinier plot, or along an arbitrary line across the image. Useful for the analysis of powder diffraction data, diffuse scattering from polymers or liquid crystals, or small-angle scattering from colloids, polymers, gels, or solutions. Not well suited for extracting intensities from many sharp Bragg peaks in a single-crystal diffraction type experiment
References: http://www.datasqueezesoftware.com/
DataThief
Entered: Mon Apr 12 7:53:19 DFT 1999
Operating systems: MacOS.
Type: Binary.
Distribution: Free
Application fields: Modelling, Mathematics.
Description: Program to reverse engineer scanned graphs to datapoints.
References: http://www.nikhefk.nikhef.nl/~keeshu/keeshu.html
Desktop Microscopist
Entered: Mon May 31 12:05:01 DFT 1999
Operating systems: MacOS.
Distribution: Commercial
Application fields: Electron microscopy.
Description: Electron diffraction simulation in a number of cases : Selected Area Diffraction, HOLZ patterns, Kikuchi pattern and Kossel line, stereographic projection, phase diagram ...
References: http://www.easystreet.com/~lacuna
dSNAP
Entered: Fri Sep 9 12:05:01 DFT 2005
Operating systems: Windows 2000 or higher
Distribution: Free
Application fields: Powder, mineralogy
Description: to help users automatically classify and visualise the results of database searches using the Cambridge Structural Database.
References: http://www.chem.gla.ac.uk/snap/
E  [top]

EDM
Entered: Thu May 21 11:25:10 NFT 2004
Operating systems: Windows, MacOs, Unix.
Type: Binary, source.
Languages: Fortran, C, C++.
Distribution: Free
Application fields: Electron microscopy, Structure Determination.
Description: Set of programs intended to combine various aspects of image processing and manipulation of high resolution electron microscope images and diffraction patterns as well as direct methods. The intent is to make available to the general user a relatively simple user-interface mouse driven version of what has been to date research oriented code. Features include: * Crystallographic operations (e.g. symmetry averaging) on HREM images * Image processing options, including Wiener-filtering, masked/windowed Fourier Transforms and a Hanning Window Fourier Transform *Accurate cross-correlation based methods of measuring spot diffraction intensities and user-friendly symmetry averaging with or without Friedel symmetry * Accurate methods of extracting phases from HREM images * Includes Direct Methods code fs98 to solve structures, which can also be used with other types of data (e.g. surface x-ray diffraction)
References: http://www.numis.northwestern.edu/
EDtool
Entered: Wed Nov 14 11:25:10 NFT 2001
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Electron microscopy.
Description: package designed for analyses of SAED(selected area electron diffraction) data. Contains 6 binary programs (please check the readme file: Indexa and Indexr used to index the SAED( selscted area electron diffraction) data. Pangle and Vangle used to calcule angle between two planes or vectors in unit cell, Dhkl used to calculate the distance from the origin to any Miller plane.
References: http://www.blem.ac.cn/engindex.htm
EIKONA 3D
Entered: Fri May 1 10:23:30 DFT 1998
Operating systems: Unix, Windows.
Type: Source, Binary.
Languages: C.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: Integrated software package for 3D image processing, analysis and visualization. Based on an extensive library of routines for the manipulation of the specifically designed data structures and the multitude of the supported 3D processing, analysis and visualization algorithms. EIKONA3D Library can be used as a stand-alone Application Program Interface (API) for the development of custom 3D processing applications for both Windows and UNIX platforms using the C programming language.
References: http://www.alphatecltd.com/alphatec/eikona3d.html
ELD
Entered: Tue Jan 7 11:18:50 NFT 1997
Operating systems: Windows.
Distribution: Commercial
Application fields: Electron microscopy, Scattering.
Description: quantitative analysis of electron diffraction patterns
References: Calidris - Home Page
ELDIST
Entered: Tue Oct 23 11:18:50 NFT 2006
Operating systems: Windows.
Type: Binary.
Languages: Visual Basic.
Distribution: Free
Application fields: Electron microscopy, diffraction.
Description: Computer simulation of electron diffraction patterns and stereographic projections for single, twinned and two-phase crystals of any system. Contains 9 programs; 3 for electron diffraction and 6 for stereographic projections. Includes a program guide.
References: http://www.gtu.edu.ge/gtu/departments/rcsr/temur.htm
EMS
Entered: Mon Apr 17 12:58:14 DFT 2000
Operating systems: Irix.
Distribution: Free academic
Application fields: Electron microscopy.
Description: Package for electron diffraction analysis and HREM image simulation in material science.
References: http://cimesg1.epfl.ch/CIOL/ems.html
EPICS
Entered: Tue Jan 7 11:12:42 NFT 1997
Operating systems: Unix.
Distribution: Free academic
Application fields: Instrumentation.
Description: Experimental Physics Industrial Control System. set of
References: EPICS Documentation
ERACEL
Entered: Wed Jun 18 17:18:28 DFT 1997
Operating systems: Windows.
Type: Source, Binary.
Languages: Fortran, C.
Distribution: Free academic
Application fields: Powder.
Description: ERACEL refines cell parameters, zeropoint, wavelength from powder diffraction data. This is a locally modified version of an old software by Jean Laugier and Alain Filhol (1978). The package contains the executable for Win95, the FORTRAN source code, two manuals (one in French and one in English), and a test file. No symmetry restriction on possible cells.
References: http://fluo.univ-lemans.fr:8001/ftp/eracel.zip
ESPOIR
Entered: Fri Jun 11 17:05:22 DFT 1999
Operating systems: Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Powder.
Bibliography: R.L. McGreevy, Nucl.Instr. and Meth. in Phys. Res. A354 (1995) 1-16
Description: A special purpose Reverse Monte Carlo code for ab initio crystal structure determination by fitting to "|Fobs|" extracted by powder diffractometry. Version 2 available.
References: http://www.cristal.org/sdpd/espoir/
EXAFS 2001
Entered: Wed Jun 20 17:28:06 DFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Scattering.
Description: Traduction of the Macintosh program called "EXAFS pour le Mac", with some improvements (ie use of k scale for background removal).Able to extract EXAFS signal from raw data with several methods.
References: http://www.lure.u-psud.fr/LogicScient/exafs_2001.htm
EXPGUI
Entered: Tue Apr 3 13:56:15 DFT 2001
Operating systems: Irix.
Type: Binary.
Languages: Tcl/Tk.
Application fields: Graphics, visualization, virtual reality.
Bibliography: J. Appl. Cryst. (2001), 34,2, 210-213
Description: Graphical user interface (GUI) editor for GSAS experiment (.EXP) files and shell which allows all the other GSAS programs to be executed with a GUI. EXPGUI is not a replacement for the GSAS program EXPEDT. EXPGUI can do at best 10% of what EXPEDT can do -- but that 10% covers most of the actions that I use frequently (and that I could code without a major effort).
References: http://www.ncnr.nist.gov/xtal/software/expgui/expgui_intro.html
EXPHER
Entered: Fri Nov 22 8:27:21 NFT 1996
Operating systems: Unix.
Distribution: Free
Application fields: Biology, Chemistry, Minerals, Materials Science, Structure determination.
Description: Software for experimental data treatment
References: /sincris-top/logiciel/prg-expher.html
EXPO
Entered: Tue Sep 9 9:21:18 NFT 2004
Operating systems: Unix, MacOS, Windows, VMS.
Type: Binary.
Distribution: Free academic
Application fields: Minerals, Powder.
Description: EXTRA, a friendly program addressed to full pattern decomposition has been recently delivered. The integrated intensities provided by EXTRA for each reflexion are read by SIRPOW.92 , which applies direct methods for solving crystal structures.
References: http://www.ic.cnr.it/
eMap
Entered: Mon Jun 06 09:10:00 DFT 2005
Operating systems: Windows
Distribution: Commercial
Type: Binary
Language: C++
Application fields: Diffraction, Electron microscopy
Description: Package for calculations and 3D visualization in crystallography. Calculations of 3D or 2D electron density or electrostatic potential maps, theoretical structure factors for X-ray or electron crystallography with possibilities of editing the atom parameters, unit cell parameters and asymmetric unit; create images of a given section of calculated maps; perform a peak-search (atomic positions) within a calculated map; visualize calculated density maps in 3D...
References: http://www.analitex.com/eMap.html
enCIFer
Entered: Thur Apr 03 09:10:00 DFT 2003
Operating systems: Windows, Linux, Solaris
Distribution: Free
Application fields: Databases, Diffraction, Structure determination, Graphics
Language: C++
Description: Intuitive, user-friendly graphical interface for editing CIF files available for free download from the CCDC.
References: http://www.ccdc.cam.ac.uk/prods/encifer
EXTRAC
Entered: Mon Sep 28 11:11:29 DFT 1998
Operating systems: Unix.
Distribution: Free
Application fields: Minerals.
Description: To extract integrated intensities from powder
References: http://www.kristall.ethz.ch/LFK/software/xrs/
Educational survey BCA
Entered: Fri Nov 22 8:26:19 NFT 1996
Distribution: Free
Application fields: Teaching.
Description: Teaching software survey from BCA
References: Educational Software
Electron Diffraction
Entered: Tue Feb 20 15:05:54 NFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: Simulation of lines, spots, ring patterns, stereograms, structure unit cell... Also allows crystallographic calculations, kinematical intensity... For documentation apply to the author.
References: mailto:jean.paul.morniroli@univ-lille1.fr
Endeavour
Entered: Mon Apr 3 12:54:30 DFT 2000
Operating systems: Windows.
Type: Binary.
Languages: C++, C.
Distribution: Commercial
Application fields: Diffraction, Graphics, visualization, virtual reality, Powder, Structure, Structure determination.
Description: Crystal structure solution from powder diffraction diagrams based on a combined global optimization of the difference between calculated and measured diffraction pattern and of the potential energy of the system.
References: http://www.crystalimpact.com/endeavour/Default.htm
Entrez
Entered: Fri Nov 22 8:26:20 NFT 1996
Operating systems: Unix, VMS, Windows.
Application fields: Biology.
Description: From Genome to Structure.
References: Entrez Browser
Eosfit
Entered: Tue Jan 07 9:48:07 DFT 2002
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Mineralogy.
Description: To do fitting and other EoS calculations. Works in an MS-DOS box as a command-line interpreter (you have to type in commands). Still under development, so not all of the intended facilities are working yet! EosFit5.2 handles P-V-T and just P-V data and fits Murnaghan, Birch-Murnaghan, natural strain and Vinet equations of state.
References : http://www.crystal.vt.edu/crystal/software.html
Equiv
Entered: Fri May 9 9:48:07 DFT 2003
Operating systems: Unix, HPUX, Irix, Windows, Linux.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Diffraction.
Bibliography: Prencipe M. (1998) J. Appl. Cryst. 31, 109
Description: Provides information about the quality of single- crystal data collections and helps in the determination of the space group to which the crystal belongs. Provides more realistic estimates for standard deviations of structure factors (especially in the case of high symmetry systems). It can be also used to create lists of hkl indices, to be submitted to a diffractometer for data collections on set of particular reflections. Upgraded version (27/06/01) available for PC and Unix machines (Linux included).
References: http://www.prencipe.net/nuova_cartella/equiv.html
Erlangen geological archive
Entered: Tue Jan 7 11:11:56 NFT 1997
Operating systems: Unix, Windows, MacOS.
Distribution: Free
Application fields: Minerals.
Description: Geological software archive
References: Geological Software
Escher Web Sketch
Entered: Mon Jun 21 15:02:45 DFT 2004
Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Languages: Java.
Distribution: Free
Application fields: Topology, symmetry, Teaching.
Description: Escher Web Sketch allows you to draw repeating patterns. You can select the symmetry of the patterns by clicking on one of the icons in the bar above the drawing area. The drawing tools are selected from the icon bar under the drawing area. The scroll bar(s) on the left will change the pattern size. The right hand side of the drawing area is reserved for each drawing tool's usage. Typically it changes the pen size and color.
References: http:// marie.epfl.ch/escher
Exafs pour le Mac
Entered: Wed Jun 20 17:23:53 DFT 2001
Operating systems: MacOS.
Type: Binary.
Distribution: Free academic
Application fields: Scattering.
Description: EXAFS analysis on Mac Intosh
References: http://www.lure.u-psud.fr/sections/chimie/xafsmac/xafsmac.htm

F  [top]

FACELIFT
Entered: Fri Apr 27 16:41:31 DFT 2001
Operating systems: Unix, Linux.
Type: Source.
Languages: Fortran, C.
Distribution: Free academic
Application fields: Structure determination.
Description: Refinement of crystal shape against the intensities of multiple measured reflections coming from redundant area detector data for an analytical absorption correction. Needs the PLATON package. The program was developed to provide the highest possible flexibility (refinement of crystal volume and face distances, rotation of the crystal with respect to the crystal axes, and tilting of individual faces).
References: http://www.crystal.chem.uu.nl/distr/facelift
FANTOM
Entered: Thu Jul 16 10:07:44 DFT 1998
Operating systems: Unix.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Biology.
Bibliography: Fraczkiewicz, R. and Braun, W. (1998),J. Comp. Chem. 19, 319-333.
Description: Calculation of conformations of linear and cyclic polypeptides and proteins with low conformational energies including distance and dihedral angle constraints from nuclear magnetic resonance experiments or for modeling purposes.
References: http://www.scsb.utmb.edu/fantom/fm_home.html
FAQ Color space
Entered: Mon Oct 6 8:41:40 DFT 1997
Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: FREQUENTLY ASKED QUESTIONS ABOUT GAMMA AND COLOR
References: http://www.inforamp.net/~poynton/Poynton-color.html
FAST
Entered: Fri Nov 22 8:27:21 NFT 1996
Application fields: Mathematics.
Bibliography: http://www.iucr.org/journals/jac
Description: Compact general fast Fourier transform (FFT)
References: mailto:langs@hwi.buffalo.edu
FASTA
Entered: Fri Nov 22 8:27:21 NFT 1996
Operating systems: Unix, Windows, MacOS.
Application fields: Biology.
Description: database search program
References: ftp://ftp.virginia.edu/pub/fasta
FFT archive
Entered: Tue Jan 7 11:19:31 NFT 1997
Operating systems: .
Type: Source.
Languages: C, Fortran.
Distribution: Free
Application fields: Mathematics.
Description: FFT packages in Fortran and C as well as explanations
References: Jörgs useful and ugly FXT page
FFTW
Entered: Tue May 6 9:48:43 DFT 1997
Operating systems: Unix, Windows, VMS, .
Type: Source.
Languages: C.
Distribution: Free
Application fields: Mathematics.
Description: FFTW is a C subroutine library for performing the Discrete Fourier Transform (DFT) in one or more dimensions.
References: http://theory.lcs.mit.edu/~fftw/
FINDNCS
Entered: Mon Oct 13 9:26:30 DFT 1997
Operating systems: Unix, Irix, OSF1.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Biology, Graphics, visualization, virtual reality, Structure determination.
Description: FINDNCS is a program which automatically find out NCS operations from heavy atom sites, in order to help applying averaging technique in the MIR procedure. The program outputs the NCS operations (a rotation matrix and translation vector), RMS, polar angles and screw distance, matching sites and other useful information for users. Optinally, the program can also generate some files so that NCS operations can be displayed by the O program automatically.
References: http://gamma.mbb.ki.se/~guoguang/findncs.html
FIT
Entered: Tue Nov 28 15:57:08 NFT 2000
Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Free academic
Application fields: Powder.
Bibliography: J. Appl. Cryst. 23 (1990) 138.
Description: Decomposition of powder diffraction patterns and profile analysis of atomic distribution functions
References: http://www.pa.msu.edu/~petkov/software.html
FlexCryst
Entered: Tue Aug 29 15:53:46 NFT 2006
Operating systems: Linux
Type: binary
Languages: C++.
Distribution: free shareware,free academic
Application fields: Modelling, Structure determination, Graphics
Description: Consists of several modules for Crystal Structure Prediction, Crystal Structure Determination from X-ray powder diagrams, and Estimation of Sublimation energy. The programm has an interactive interface with graphical visualization
References: http://www.flexcryst.com/
FOCUS
Entered: Mon Nov 3 9:53:46 NFT 1997
Operating systems: Unix.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: This is a program which draw the atoms, bonds and their density maps using one or more various format coordinate file. Either single or stereo pictures can be ploted. Both "Ball and Spock" and "Space-filling" styles can work in this program.
References: http://gamma.mbb.ki.se/~guoguang/focus.html
FOUE
Entered: Fri Sep 8 12:40:23 DFT 2000
Operating systems: Windows.
Distribution: Free
Application fields: Structure determination.
Description: Extract/convert the information held in GSAS Fourier Map files. Can currently convert GSAS Fourier map files into ASCII, WinGX, Marching Cubes and Project XD Fourier map formats.
References: http://www.ccp14.ac.uk/ccp/web-mirrors/scott-belmonte-software
FOURDEM
Entered: Wed Apr 30 9:16:41 DFT 1997
Operating systems: MacOS, Windows.
Type: Source, Binary.
Languages: Fortran, Java.
Distribution: Free academic
Application fields: Teaching.
Description: FOURDEM is a demonstration program for Fourier synthesis techniques.
References: http://rschp2.anu.edu.au:8080/proffen/fourdem/fourdem.html
FOX
Entered: Mon Jan 21 16:42:42 NFT 2002
Operating systems: Windows, Linux.
Type: Source.
Distribution: Free
Application fields: Minerals, Powder.
Description: Ab initi structure determination from powder diffraction. The crystal structure can be described as any combination of atoms, molecules or polyhedras, without a priori information about the connectivity of these 'building block'.
Bibliography: J. Appl. Cryst. 35, 6, 734 (2002)
References: http://objcryst.sourceforge.net/Fox
FULLPAT
Entered:
Tue Jan 7 16:30:00 NFT 2003
Operating Systems:Windows, MacOS
Distribution: Free.
Application Field: Powder, Mineralogy
Language:Excel
Description: Quantitative X-ray diffraction methodology that merges the advantages of existing full-pattern fitting methods with the traditional reference intensity ratio (RIR) method. Like the Rietveld quantitative analysis method, it uses complete diffraction patterns, including the background.
Bibliography: J. Appl. Cryst. 35, 6, 744 (2002)
References: chipera@lanl.gov
FULLPROF
Entered: Fri Nov 22 8:27:22 NFT 1996
Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: Peak fitting, see CCP14
References: CCP14 Program Suite
Fhkl
Entered: Fri Nov 22 8:27:21 NFT 1996
Operating systems: Unix.
Distribution: Free
Application fields: Materials Science, Diffraction.
Bibliography: http://www.iucr.org/journals/jac
Description: Computation of diffraction dat (structure factors,
References: /sincris-top/logiciel/Fhkl/
Fiasco
Entered: Mon Nov 10 9:03:44 NFT 1997
Operating systems: Windows, Linux.
Languages: C.
Distribution: Free
Application fields: Mathematics, Statistics.
Description: Fiasco is a program for statistical analysis of sampled data. It interprets commands in the SPSS language and produces tabular output in ASCII or PostScript format. The name Fiasco stands for Fiasco Implements Accurate Statistical COmputations.
References: http://www.gnu.org/software/fiasco/fiasco.html
Fitting
Entered: Wed May 21 9:15:11 DFT 1997
Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source, Binary.
Languages: Fortran, C.
Application fields: Mathematics.
Description: Decision Tree for Optimization Software. Library of software in various languages. For curve fitting and other uses.
References: http://plato.la.asu.edu/guide.html
Fityk
Entered: Tue Jan 7 17:00:00 NFT 2003
Operating Systems: Linux, Windows.
Distribution: Free
Type: binary, source.
Application fields: Structure, Structure Determination
Description: General-purpose data fitting program
References: http://www.unipress.waw.pl/soft/crystallography/fityk/
Flex
Entered: Fri Nov 22 8:27:21 NFT 1996
Application fields: Graphics, visualization, virtual reality, Biology.
Description: Molecular graphics program
References: CCMS Software -- Flex
FoldIt
Entered: Fri May 12 9:33:47 DFT 2000
Operating systems: MacOS.
Type: Binary.
Distribution: Free
Application fields: Biology, Graphics, visualization, virtual reality.
Bibliography: J.Appl.Cryst. (1994) 27, 1075
Description: Molecular modelling program to visualize and manipulate interactively protein structure files from the Brookhaven Protein Data Bank (PDB) including their hetero-atoms and water molecules. Integrated environment in which statistical analysis as well as 3D observations can be realized.
References: http://www-timc.imag.fr/Jean-Claude.Jesior/

 

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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