Crystallography source code museum

1965

Stephen L. Lawton and Robert A. Jacobson

Ames Laboratory, Iowa State University of Science and Technology

Program to locate the reduced cell in a lattice, to calculate its parameters and to derive the matrix for the transformation of the original cell to the reduced cell.

R. Shiono

Departments of Crystallography and Medicinal Chemistry, U. Pittsburgh, Pittsburgh, Pennsylvania

Structure factor least-squares refinement program

P. Coppens, modified by W.C. Hamilton

Dept. of Chem. Brookhaven National Laboratory, Upton, New York

Data processor for integrated intensities (neutron and X-ray)

13 Nov 1968

D. J. Hunt

York, UK

Calculates the least-squares plane or line through a set of specified atoms and the angles

Oct 1969

W. R. Busing, K. O. Martin & H. A. Levy; adapted by Shiono, adapted by R. Snyder

Oak Ridge National Laboratory

Oak Ridge Fortran crystallographic least-squares refinement

R. L. Snyder

A general program for calculating and plotting a two-dimensional Patterson map projected along one of the three principal crystallographic axes.

3/1969

Bob Snyder

General program for determining an idealized weighting scheme for least squares based on the premise that (Fo-Fc)/σ should equal 1.0 for all ranges of Fo or sin θ/λ (stol)

RCN-104 April 1969

Hugo Rietveld

Reactor Centrum Nederland

Rietveld, H. M. (1967). Acta Cryst. 22, 151-152.

Original Hugo Rietveld Algol code

Oct 1970

S. L. Lawton

Mobil Research and Development Corp

Lattice transformation - cell reduction program

Jan 1974

Philip Coppens, Leslie Leiserowitz and Dubby Rabinovich, modified by W. C. Hamilton, modified by J. A. Ibers

Checking for multiple reflections / multiple diffraction

Howard Flack

University of Geneva

Flack, H. D. (1977). Acta Cryst. A33, 890-898.

Automatic absorption correction using intensity measurements from azimuthal scans

Howard Flack

University of Geneva

Flack, H. D. (1972). Acta Cryst. A30, 569-573.

Automatic absorption correction using intensity measurements from azimuthal scans

20/10/78

Jean Laugier & Alain Filhol

Unit-cell refinement software from powder diffraction data

Ch. Baerlocher and A. Hepp, revised by Bruno Guigas, IBM version by S. L. Lawton and E. L. Wu

Distance least-squares program

Nov 78 2980

A. Zalkin and various others

Modified Zalkin FORDAP Fourier contour map generation; modified by Ibers for BNL System Aug 1962, modified by Bright, Jan 1969

Apr 1970

A. Zalkin, modified by J. Ibers, modified by R. Shiono

FORDAP contour map generation and peak find

Version 8 Last update 08/01/74.

J. Howell, A. Rossi, D. Wallace, K. Haraki & R. Hoffmann

Performing extended Hückel calculations with or without charge iteration.

Aug 1975

D. Schwarzenbach

U. Lausanne, Switzerland

General program for the LS-refinement of lattice constants

1 Dec 1977

Klaus Yvon, Wolfgang Jeitschko and Erwin Parthé

University of Geneva

Yvon, K, Jeitschko, W. & Parthé, E. (1977). J. Appl. Cryst. 10, 73-74.

Calculate theoretical X-ray and neutron diffraction powder patterns

Pierre J. Becker and Philip Coppens

Extinction correction

D. Louër & M. Louër

Louër D. & Louër, M.(1972). J. Appl. Cryst. 5, 271-275.

Powder indexing software

Feb 1971

Carroll K. Johnson, modified by R.S. Zhou

Alfred Version from ORTEP-II in Oak Ridge National Laboratory in February, 1971

Oak Ridge Thermal Ellipsoid Plot Program

12

Deane K. Smith, modified by M. A. Holomany

Pennsylvania State University

Program to compute powder patterns for a particular crystal structure.

Dec 1971

W. H. Baur

Calculates bond distances and bond angles in crystal structures, Texas A&M version of December, 1971

1.7.77

George Sheldrick

Single-crystal program including least-squares refinement by George Sheldrick

Rehovot, Israel, 1979

George Sheldrick

VAX SHELX-76 400 atoms, updated by D. Rabinovich and K. Reich (and subsequently modified by G. M. Sheldrick)

6/20/79

Larry Finger

Calculation of polyhedral volumes and distortion parameters. Original program by L. W. Finger, 9/21/71, modified 10/24/73 by Y. Ohashi, modified 6/20/79 by L. W. Finger

8/72

R. Shiono, adapted by R. Snyder

Preparation of normalized structure factors

Mark 2 Jun 1973

Paul Roberts and George Sheldrick

Performs a variety of crystallographic calculations based on the coordinates of the atoms in the unit cell

May 1977

G. M. Brown, R. D. Ellison, W. C. Hamilton, J. A. Ibers, C. K. Johnson & W. E. Thiessen

Single-crystal least-squares modification of ORFLS by W. R. Busing, K. O. Martin & H. A. Levy

Jun 1985

I. D. Brown

McMaster University

Altermatt, U. D. & Brown, I. D. (1987). Acta Cryst. A43, 125-130.

Calculates the symmetry operators (general positions) and special positions for any setting of any space group

20 Sep 87

Appleman, D. E and Evens H. T. Jr

Powder diffration indexing and least-squares unit-cell refinement

Apr 1985

Paul R. Mallinson

University of Glasgow

Atom block-diagonal least-squares program

890911

D. B. Wiles and R. A. Young, modified by S. A. Howard

Wiles, D. B. & Young, R. A. (1981). J. Appl. Cryst. 14, 149-151.

Rietveld refinement software

30-09-1982

D Louer

Université de Rennes

Louër D. & Louër, M.(1972). J. Appl. Cryst. 5, 271-275.

Trial and error method for the automatic unit cell indexing of powder patterns

8.08

Nigel Walker; modified by K. Muir

Chemistry Dept., Queen Mary College, London

Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158-166.

Empirical absorption correction program

11-01-88

Jeremy Karl Cockcroft, modifications by A. D. Murray

Generate h,k,l reflection lists for powder diffraction

Jan 1980

L. F. Ten Eyck

Fast Fourier transform program

Apr 1985

L. F. Ten Eyck modified by K. W. Muir

Fast Fourier transform program - modification of program by L. F. Ten Eyck

Apr 1989, mod Le Bail

J. Rodriguez

Rietveld refinement software

Apr 1985

Paul R. Mallinson

University of Glasgow

Geometry program

Apr 1985

C. J. Gilmore, P. R. Mallinson and K. W. Muir.

University of Glasgow

Collection of compatible programs for crystal structure determination

1 Apr 1986 - service version

A. J. De Kok

Calculates holes in structures

13

J. W. Visser

Visser, J. W. (1969). J. Appl. Cryst. 2, 89-95.

Ab-initio powder diffraction unit cell indexing

11

J. W. Visser

Visser, J. W. (1969). J. Appl. Cryst. 2, 89-95.

Ab-initio powder indexing software

22 Nov 1985

Camden R. Hubbard, Steve M. Lederman and Nikos P. Pyrros, modified by M. K. Pagoaga, modified by Jerry Johnson

Powder diffraction least-squares unit-cell refinement program

VAX-FORTRAN version 8801

P. Lacorre and J. Pannetier

Lacorre, P. & Pannetier, J. (1987). J. Magn. Magn. Mater. 71, 63-82.

Simulate magnetic models from postulated coupling constants

Andy Murray and Andy Fitch

Mprof Rietveld software

Jan 1980

Peter Main and others

University of York

Direct-methods structure solution software

Jan 1980

Peter Main

University of York

Calculation of normalised structure factors

Oct 1981

Stanley Nyburg

Yuen, P. S. & Nyburg, S. C. (1979). J. Appl. Cryst. 12, 258; Nyburg, S. C. (1974). Acta Cryst. B30, 251-253.

Stanley Nyburg Crystallographic Fortran Kit including BMFIT

11 May 1984

W. R. Busing, K. O. Martin and H. A. Levy; with modifications by G. M. Brown, C. K. Johnson and W. E. Thiessen; modified for Vax by J.-O. Lundgren; modified by Kenny Ståhl

Crystallographic function and error program including bond angles and bond lengths

Apr 1985

Paul R. Mallinson

University of Glasgow

Crystal structure illustration program ORTEP

Ernst Egert

Single-crystal structure solution using fragment search by integrated Patterson and direct methods

Jun 87

G. S. Pawley, modified by M. S. Lehmann, modified by Juan Rodriguez

Whole-profile intensity extraction from powder diffraction data using the Pawley method

Sam Motherwell; modified by Bill Clegg

structure display software

AWH Feb 87

Hugo Rietveld, modified by Alan Hewat

Hugo Rietveld and Alan Hewat Fortran source code for Rietveld profile refinement

1.22

Hideo Toraya

Toraya, H. (1986). J. Appl. Cryst. 19, 440-447.

Powder diffraction peak profiling

Apr 1985

Paul R. Mallinson

University of Glasgow

Rigid-group least-squares program

F. Izumi

Rietveld refinement program

Jan 1980

Peter Main

University of York

Automatic search and interpretation of E-maps

Apr 1985

K.W. Muir

University of Glasgow

Electron density peak location and interpretation

860822

S. A. Howard

University of Missouri - Rolla

Powder diffraction pattern analysis program

George Sheldrick

Crystal structure solution

Apr 1985

K.W. Muir and P.R. Mallinson

University of Glasgow

Reflection sort-merge program

Le Mans, May 1989

Reinhard X. Fischer

Crystal structure plotting

4

P. E. Werner

University of Stockholm

Werner, P-E. (1964). Z. Kristallogr. 120, 375-387.

Ab-initio powder unit-cell indexing

12

J. W. Visser with acknowledgements to Robin Shirley and Gerald G. Johnson Jr

Ab-initio powder indexing software

1.1

H.Toraya

Toraya, H. (1986). J. Appl. Cryst. 19, 440-447.

Whole-powder-pattern decomposition / Pawley fitting

Apr 1985

Paul R. Mallinson and K.W. Muir

University of Glasgow

Weighting analysis program

Sep 1984

Christian Baerlocher

ETH Zürich

Ch. Baerlocher, The X-RAY Rietveld System - version of Sept. 1982. Institut für Kristallographie und Petrographie, ETH, Zürich.

X-ray Rietveld system based on the X-RAY system of crystallographic programs version of June 1972 edited by J. M. Stewart

Ralf W. Grosse-Kunstleve

Scattering factors etc. for ANSI C

1.1

Pat Walters and Matt Stahl

University of Arizona

The original BABEL software for translating between computational chemistry file formats (now superseded by OpenBabel)

Mar 1996

Larry Finger and Martin Kroeker

Program to make ball-and-stick, or polyhedral crystal structure drawings

Jul 1995

Larry Finger and Martin Kroeker

Routine to read crystallographic information such as unit cell, space group, atom positions, and thermal ellipsoid parameters to generate polyhedron, sphere, ellipsoid and bond geometry POV and VRML scenes

2.5

Roger Sayle

Molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules; includes Windows version raswin

Patrick McArdle Benchmarks (PCs, Alphas and SGIs) based on a structure run within Shelx (Acentric Structure RD11): http://www.nuigalway.ie/cryst/speed.htm | [CCP14 UK Mirror]

• Patrick McArdle has kindly allowed the rd11 dataset and Shelx control file to be distributed from the IUCr CompComm site for people to benchmark their own systems. Interesting results not presently part of the above benchmark file can be E-mailed to Professor McArdle at [email protected].

RD11 benchmark dataset:

• RD11: [DOS and UNIX ASCII formats in ZIP]
• RD11: [UNIX ASCII format in tar.gz file]
  to extract, use gzip -d < rd11.tar.gz | tar xvof -
• RD11: [UNIX ASCII format in tar.Z file]
  to extract, use gzip -d < rd11.tar.Z | tar xvof -

Ralf W. Grosse-Kunstleve

Comprehensive collection of ANSI C Routines for the handling of space-group symmetry

1.10

J.-François Bérar

Bérar, J.-F. and Baldinozzi, G. (1998). IUCr Commission on Powder Diffraction Newsletter No. 20, pp. 3-5.

Rietveld refinement for incommensurate modulation and multiple diffraction patterns

Marco Falcioni and Michael W. Deem

Falcioni, M. and Deem, M. W. (1999). J. Chem. Phys. 110, 1754-1766.

A biased Monte Carlo scheme for zeolite structure solution

The software is written in C with some Bourne shell and Perl scripts. It should compile and run in a command-line environment on any common Unix-like operating system with a suitable C compiler, Perl interpreter and common shell tools.

D. R. Stampf

5 May 1993

Sean Brennan, with help from T. Cox, P. Cowan, C. Chantler. Original version by D. T. Cromer

SSRL

Absorption calculations based on Cromer and Liberman and McMasters

Dec 1994

Armel Le Bail

Le Bail, A. (1995). J. Non-Cryst. Solids, 183, 39-42.

Program for modelling amorphous structures by a Rietveld-type refinement

20/07/1997

R. Spagna and M. Camalli

Spagna, R. & Camalli. M. (1999). J. Appl. Cryst. 32, 934-942; Camalli, M. & Spagna, R. (1994). J. Appl. Cryst. 27, 861-862.

Crystal analysis operating system single-crystal suite

7 Sep 92

J. C. Matthewman, P. Thompson and P. J. Brown

Matthewman, J. C., Thompson, P. & Brown, P. J. (1982). J. Appl. Cryst. 15, 167-173.

Cambridge Crystallographic Subroutine Library

Jun 1997

Louis J. Farrugia

University of Glasgow

Converts structures within a CIF file to Shelx INS/RES file

David J. Duchamp, Richard E. Marsh, Jean Westphal and many co-workers

California Institute of Technology

Duchamp, D. J., Trus, B. L. & Westphal, B. J. (1964). CRYM Crystallographic Computing System. Duchamp, D. J., Marsh, R. E., Westphal, J. et al. (1991). The CRYM Crystallographic Computing System. California Institute of Technology, Pasadena, California, USA.

Single-crystal suite

911, Jan 1994

J. Rollett, K. Prout, J. R. Carruthers, P. W. Betteridge and D. J. Watkin

Oxford University

Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. & Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.

Single-crystal data processing and structure refinement

Jul-Oct 1994

R. A. Young, D. B. Wiles and A. Sakthivel; modified by T.S. Moss

Rietveld refinement

19/03/93

A. Boultif and D. Louër

Université de Rennes I

Boultif, A. & Louër, D. (1991). J. Appl. Cryst., 24, 987-993.

Ab-initio powder indexing

5 Feb 1997

H. D. Flack, E. Blanc, D. Schwarzenbach and J. Hester

Flack, H. D., Blanc, E. & Schwarzenbach, D. (1992). J. Appl. Cryst., 25, 455-459.

Single-crystal diffractometer output-conversion software

13 Feb 1997

P. T. Beurskens, G. Beurskens, W. P. Bosman, R. de Gelder, S. Garcia-Granda, R. O. Gould, R. Israel and J. M. M Smits

Beurskens, P. T., Beurskens, G., Bosman, W. P., de Gelder, R., Garcia-Granda, S., Gould, R. O., Israel, R. & Smits, J. M. M. (1996). The DIRDIF96 Program System, Techn. Rep. Crystallography Laboratory, University of Nijmegen, The Netherlands.

Patterson based automatic structure solution

2.01 Oct 1999

Armel Le Bail

Le Bail, A. (2001). Mater. Sci. Forum, 378-381, 65-70

Monte Carlo code used for ab initio structure determination (single crystal and powder diffraction)

18 Jan 97

Juan Rodriguez-Carvajal and others

Rodriguez-Carvajal, J. & Roisnel, T. (1998). IUCr Commission on Powder Diffraction Newsletter No. 20, pp. 35-36.

Rietveld refinement software

11 Jan 1995

Bart Hazes

Extract space-group related data

1.0

Armel Le Bail

Program for preparing VRML-1 files for 3D visualization of RMCA (reverse Monte Carlo) modelling

Jan 1999

M. Nardelli

Modelling hydroxyl and water hydrogens: how to localize hydroxyl and water hydrogens when diffraction data are not good enough

18-12-98

Louis J. Farrugia

University of Glasgow

Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.

CIF validation according to IUCr algorithms

17 May 1999

J. Ian Langford, modified by Ron Pflaumer

University of Birmingham

Langford, J. I. (1971). J. Appl. Cryst., 4, 259-260; Langford, J. I. (1973). J. Appl. Cryst., 6, 190-196.

Least-squares refinement of cell dimensions from powder data by Cohen's method

Jul 1997

L. J. Farrugia

Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.

Examination of Laue symmetry from SHELX .HKL file

LH 4 Jul 1, 1996

C. J. Howard and R. J. Hill; modified by Brett Hunter

Rietveld refinement software

Version X16.1 23-6-94

H. M. Rietveld, modified by A. W. Hewat, modified by P. J. Clarke, modified by P. J. Bendall and M. W. Thomas, modified by A. D. Murray and A. N. Fitch, modified by A. Jouanneaux

Rietveld program derived from the original Rietveld Fortran

1.0

Carroll K. Johnson and Michael N. Burnett

Oak Ridge National Laboratory

Oak Ridge Thermal Ellipsoid Plot Program

Jun 1994

Mario Nardelli

Nardelli, M. (1983). Comput. Chem. 7, 95-97. Nardelli, M. (1995). J. Appl. Cryst. 28, 659.

Fortran routines for calculating molecular structure parameters from the results of crystal structure analyses

Sam Motherwell, modified by Bill Clegg, modified by S. Gorter

Molecule plotting program

Daniel Taupin

Taupin, D. (1968), J. Appl. Cryst. 1, 178-181.

Ab-initio powder indexing

Jan 1999

A. Gavezzotti

Program for the generation of possible crystal structures from the molecular structure of organic compounds

26 May 1992

Malcolm Howe

Reverse Monte Carlo code used for fitting to diffraction data or g(r)'s and incorporating coordination number constraints

2 Jun 1993

Thomas Wieder

Evaluates the full strain or stress tensor of a material from X-ray reflection positions

13 Nov 1992

L. M. Gelato and E. Parthé

Gelato, L. M. & E. Parthé, E. (1987). J. Appl. Cryst. 20, 139-143.

Program to standardize structure data.

93.1

I. D. Brown and D. Altermatt; modified by C. Carr, S. Urquhart, S. Healy

Tools for modelling structures of inorganic materials

beta-4 test version Apr 1998

R. X. Fischer, modified by A. Le Lirzin, modified by D. Kassner, modified by Tim McCarthy, modified by A. Le Bail

Fischer, R. X. (1985). J. Appl. Cryst. 18, 258-262.

Structure drawing program recognizing tetrahedra and octahedra; includes drawing in VRML

1997.04.23

Victor Luana

A 3D "compiler" to produce crystal and molecular models, parametric surfaces and several forms of sphere tesselations

11 Mar 1999

K. N. Trueblood and E. M. Maverick, modified by Louis Farrugia

Schomaker, V. & Trueblood, K. N. (1968) Acta Cryst. B24, 63-76. Dunitz, J. D. & White, D. N. J. (1973). Acta Cryst. A29, 93-94.

Thermal motion analysis, including internal torsion

DECEMBER, 1992

Armel Le Bail

Le Bail, A. (1992). Unpublished tmacle program.

Crystal structure refinement program designed for crystals with twinning by twin lattice symmetry (TLS)

June 1995

P.-E. Werner

University of Stockholm

Werner, P.-E., Eriksson, L. & Westdahl, M. (1985), J. Appl. Cryst. 18, 367-370.

Ab-initio powder indexing

21-10-97

Guy Orpen, modified by Louis Farrugia

Orpen, A. G. (1980). J. Chem. Soc. Dalton Trans. 2509-2516.

Uses crystallographically determined molecular parameters to infer the positions of hydride ligands in metal cluster complexes

4.2

B. Rupp

B. Rupp, (1988). Scripta Metallurgica 22, 1

Powder-diffraction unit-cell refinement software

Feb 1992

K. W. Muir and P.R. Mallinson; modified by Girdwood and Muir

Mallinson, P. R. & Muir, K. W. (1985). J. Appl. Cryst. 18, 51-53.

Various manipulations of crystal-structure coordinates

93.02

Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla M. C., Polidori G., Camalli M.

Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993). J. Appl. Cryst. 26, 343-350.

Direct-methods structure solution

Rel. 92

Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla M.C., Polidori G., Camalli M.

Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435-436.

Direct-methods structure solution for powder diffraction

2

A. Dosche, R. Puchta and M. Reichenbächer

University of Erlangen

A shell that allows conversion of semi-empirical data (from programs like MOPAC, AMPAC and VAMP) into several 3d graphic formats, thus enabling the user to visualize the resulting molecular geometry.

2009

R. Spagna and M. Camalli

Spagna, R. & Camalli. M. (1999). J. Appl. Cryst. 32, 934-942; Camalli, M. & Spagna, R. (1994). J. Appl. Cryst. 27, 861-862.

Crystal analysis operating system single-crystal suite

1.807: 29 Aug

Michael M. J. Treacy and Michael W. Deem

Treacy, M. M. J., Newsam, J. M. & Deem M. W. (1991). Proc. R. Soc. London Ser. A, 433, 499-520.

Program calculates the powder diffraction spectrum of a crystal formed from layers which stack coherently, but not deterministically

3.50 Jul 2000

Armel Le Bail

Le Bail, A. (2001). Mater. Sci. Forum, 378-381, 65-70

Monte Carlo code used for ab initio structure determination (single crystal and powder diffraction)

2.00: Mar-Apr 2006

Armel Le Bail

Le Bail, A. (2005). J. Appl. Cryst. 38, 389-395.

Geometrically restrained inorganic structure prediction

Scott A. Belmonte

Routines to read Bruker-Nonius kcd CCD frame files

4.00

Armel Le Bail

Le Bail, A. (2006). Powder Diffr. 19, 249-254.

A Monte Carlo and grid search code for indexing powder patterns

1.0.3: 31 Jan 2000

Carroll K. Johnson and Michael N. Burnett

Oak Ridge National Laboratory

Oak Ridge Thermal Ellipsoid Plot Program

18 Dec 2009

A. L.Spek

University of Utrecht

Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

Crystal structure validation and advanced crystallographic toolkit

1.0

Scott A. Belmonte

Collection of routines for reading binary files in FORTRAN and C

1.1: 9 Aug 2004

Scott A. Belmonte

Collection of routines for writing binary files in FORTRAN and C

Jean Laugier and Bernard Bochu

Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble

LMGP suite of programs for the interpretation of X-ray experiments, by Jean Laugier and Bernard Bochu, ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. http://www.lmgp.grenoble-inp.fr/

Powder-diffraction unit-cell refinement software with Windows graphical interface

Jean Laugier and Bernard Bochu

Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble

LMGP suite of programs for the interpretation of X-ray experiments, by Jean Laugier and Bernard Bochu, ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. http://www.lmgp.grenoble-inp.fr/

Powder-diffraction graphical unit-cell indexing tool with Windows graphical interface. Interlinks with the Crysfire indexing suite and McMaille indexing

Jean Laugier and Bernard Bochu

Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble

LMGP suite of programs for the interpretation of X-ray experiments, by Jean Laugier and Bernard Bochu, ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. http://www.lmgp.grenoble-inp.fr/

Grenoble thermal ellipsoids plot program

3.3

Jean Laugier

Laugier, J. & Filhol, A. (1983). J. Appl. Cryst. 16, 281-283; LMGP suite of programs for the interpretation of X-ray experiments, by Jean Laugier and Bernard Bochu, ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. http://www.lmgp.grenoble-inp.fr/

Orient a single crystal of known unit cell dimensions from a single Laue pattern

Jean Laugier and Bernard Bochu

Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble

LMGP suite of programs for the interpretation of X-ray experiments, by Jean Laugier and Bernard Bochu, ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. http://www.lmgp.grenoble-inp.fr/

Powder pattern calculation

3.7

Syd Hall, James Stewart, Howard Flack, Geoff King, Doug du Boulay, Roeli Olthof-Hazekamp and many others

Hall, S. R., du Boulay, D. J. & Olthof-Hazekamp, R. (2000). Eds. Xtal3.7 System. University of Western Australia.

Single-crystal software suite