The CCP14: Freely Available Crystallographic Software for Academia

 

(Overheads supporting the Oral Talk at the ILL Powder Diffraction Workshop, 22nd-23rd March, 1999)

 

(This document represents the views and opinions of the author. The author has sole responsibility for its contents)

 

Lachlan M. D. Cranswick

CCP14 for Single Crystal and Powder Diffraction

CLRC, Daresbury Laboratory X-ray Synchrotron

Daresbury, Warrington, Cheshire, WA4 4AD, UK

E-mail: L.Cranswick@dl.ac.uk

Web: http://www.ccp14.ac.uk

 

(Submitted to the Web on Thursday, 24 March 1999)

 

Funding Base, Infrustructure and Aims of the CCP14

 

Auto-Mirroring Internet Based Resources

 

Single Crystal and Powder Diffraction Resources

 

Importance of Scientific Programmers

 

Resources for Programmers

Crystallographic Source Code

Publically Available Compilers (but not a Fortran 90/Fortran 95!)

 

 

CCP14 - History, Aims and Funding Base

CCPs (Collaborative Computational Projects)

 

The British research councils fund a number of service projects to serve UK academics with freely available resources. Some of these include:

Data Bases (commercial and Freeware)

CDS - (chemical database service)

http://www.dl.ac.uk/CDS/cds.html

ICSD Inorganic, Cambridge Organic, Metals & Alloys, etc

CHEST (http://www.chest.ac.uk/)

HENSA - Higher Education National Software Archives (http://www.hensa.ac.uk/)

Biological resources - Seqnet, Bionet, etc.

 

One branch includes the CCPs (Collaborative Computational Projects)

http://www.dl.ac.uk/CCP/

 

Overall Aims are based around providing specialist software to academics or a framework around which specialist academic software can be developed and distributed to users.

 

Most of the full-time staff for each CCP projects tend to be located at the CLRC Daresbury Laboratory, X-ray Synchrotron (near Manchester)

http://www.dl.ac.uk/

 

CCP1 The electronic structure of molecules

CCP2 Continuum states of atoms and molecules

CCP3 Simulation of physical and electronic properties of surfaces and interfaces

CCP4 Protein Crystallography

CCP5 Computer simulation of condensed phases

CCP6 Heavy particle dynamics

CCP7 Analysis of astronomical spectra

CCP8

CCP9 Computational studies of the electronic structure of solids

CCP10

CCP11 Biosequence and structure analysis

CCP12 High Performance Computing in Engineering

CCP13 Fibre and polymer diffraction

CCP14 Powder Diffraction

 

CCP14 for Single Crystal and

Powder Diffraction

 

History:

Initiated in 1994 as part of a 3 year Grant from the EPSRC

(Engineering and Physical Sciences Research Council)

http://www.epsrc.ac.uk

 

CCP14 Secretary: Tony Holland up to May 1997

 

Grant renewal by the EPSRC - 1998 to 2001

CCP14 Chairman: Jeremy Cockcroft, Berbeck College, London

CCP14 Secretary: Lachlan Cranswick, Daresbury Laboratory

 

Aims:

 

Get single crystal, powder diffraction and related software/information resources to the academic community in a convenient to access form.

 

Subject to available resources and code, link much of the this software together. (not started)

 

 

AutoMirroring of Resources

 

The Main problem in accessing some software is that is it either not available on the internet or is available on painfully slow internet links.

For example: downloading of a 2 Meg Zip file from Australia might take hours.

 

Lack of a Home Website:

For software authors without their own web-area, the CCP14 Site has space where software can be deposited.

 

Automirroring at CCP14:

Using a combination of "mirroring" software, (WGET ftp and http mirroring - http://sunsite.auc.dk/wget/ ; http://www.ccp14.ac.uk/mirror/wget.htm) and (Rsync - rsync algorithm mirroring - http://rsync.samba.org/ http://www.ccp14.ac.uk/ccp14admin/rsync/)

 

Each morning, automatically incremental mirror scripts are run to update the remote "home" web and ftp sites with the CCP14 auto-mirror site ensuring

 

Thus obtaining the mirrored files may now only take seconds or minutes. As much scientific software is still under development, it can be updated quite often and thus is quite important to be able to access easily and regularly.

 

What Software/Resources Does CCP14 Accept or Reject?

 

Generally it is important for the user to pick software that is best matched towards "the problem" they are trying to solve.

More variety of software to choose from is better than less.

 

 

Thus with this in mind, CCP14 accepts any software or code that authors will make available and allow to be mirrored.

 

 

 

Recent Trends in Readily Available Crystallographic Software

 

Linking of a lot more graphics for immediate user feedback

 

GUIs (Graphical User Interfaces) and Menus Systems for more intuitive introduction and use of the software.

 

NB to Software Authors: Can be quite easy to enhance functionality and ease of use of software by providing links into other packages:

e.g. for structure viewing: Shelx, Ortep, Platon, Struplo

Fourier Maps: Shelx, Platon, WinGX

 

 

No Time to Go into any specific detail of all the packages so following are five Examples of Software to give an idea of the things to expect if you explore any of the software:

 

PowderX for Windows

Graphical evaluation, backtground stripping, smoothing, alpha stripping, peak find and pass to treor indexing

Full GUI Operation

 

Alpha2 Strip, Background Strip, Peak Find

 

 

Compute Zero Shift, Pass onto Treor Indexing

 

 

Fullprof Rietveld:

Manually Setup and control the Rietveld refinement by an ASCII input file.

Red Text are code-words to release parameters.

Carefully tweak the refinment into full convergence.

Part of a control (pcr) file follows:

Comes with a Graphical Interface program - Winplotr

GUI being written in Java by Alain Bouvet of ILL, Grenoble

 

COMM Corundum Al2O3 - IUCr CPD Round Robin, et.al- Philips XRD

! Files => DAT-file: co-phil, PCR-file: co-phil

!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor

0 5 1 9 2 0 1 1 0 0 1 0 0 1 0 0 0

!

!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 Syo Prf Ins Rpa Sym Hkl Fou Sho Ana

0 0 1 0 1 0 0 0 1 1 0 1 0 1 2 0 0

!

! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz

1.540560 1.544390 0.5000 90.0000 12.0000 0.7998 0.0000 90.00 0.5000

!

!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0

20 0.01 0.20 0.60 0.60 0.60 5.0000 0.0200 150.0000 0.000 0.000

!

! 2Theta/TOF Background

4.754 178.022

8.604 83.077

16.808 35.604

49.285 23.736

106.875 23.736

93.035 25.274

120.281 20.879

139.031 34.065

140.000 30.989

!

! Excluded regions (LowT HighT)

27.00 28.00

140.00 150.00

!

!

14 !Number of refined parameters

!

! Zero Code Sycos Code Sysin Code Lambda Code MORE

-0.0963 11.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0

!-------------------------------------------------------------------------------

! Data for PHASE number: 1 ==> Current R_Bragg: 4.04

!-------------------------------------------------------------------------------

Corundum

!

!Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More

2 0 0 1.0 0.0 0.0 0 0 0 0 0 0.00 0 5 0

!

R -3 C <--Space group symbol

!Atom Typ X Y Z Biso Occ In Fin N_t /Codes

AL AL+3 0.00000 0.00000 0.35212 0.40736 0.33333 0 0 0

0.00 0.00 111.00 121.00 0.00

O O-2 0.30653 0.00000 0.25000 0.42684 0.50000 0 0 0

131.00 0.00 0.00 141.00 0.00

! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model

0.28375E-02 0.4320 0.0000 0.0000 0.0000 0.0000 0

21.00000 61.00 0.00 0.00 0.00 0.00

! U V W X Y GauSiz LorSiz Size-Model

0.00521 0.02560 0.02004 0.00000 0.00000 0.00000 0.00000 0

81.00 71.00 51.00 0.00 0.00 0.00 0.00

! a b c alpha beta gamma

4.757448 4.757448 12.987148 90.000000 90.000000 120.000000

31.00000 31.00000 41.00000 0.00000 0.00000 31.00000

! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4

1.00000 0.00000 0.01695 0.06817 0.00000 0.00000

0.00 0.00 91.00 101.00 0.00 0.00

! Hard limits for selected parameters:

1 -0.2000 0.2000

GSAS Rietveld:

Setup and control the Rietveld refinement by ASCII menu system.

 

 

 

GUI Interface being written in Tcl/Tk by Brian Toby of NIST.

 

Powder Cell for Windows:

Structure Visualisation Manipulation Software,

Powder Pattern Generation, Structure Based Profile Fitting

All GUI and Graphics Based

 

 

 

EXPO :

Direct Methods Structure Solution from Powder Data

Initially Run with an ASCII Input File

Then Controlled by the GUI Menu

 

Starting Information:

%struct cime

%job cimetidine -- Synchrotron data

%init

%data

range 8.01 84.99 0.01

pattern cime.pow

cont s 4 c 40 n 24 h 64

wave 1.52904

cell 10.6986 18.8181 6.8246 90.000 111.284 90.000

space p 21/n

sync

double

%extraction

%continue

 

Select the Control File and Start the Solution:

 

 

 

Profile Fitting/ Le Bail Extraction:

 

 

Starting the Direct Methods:

 

 

 

Starting the Direct Methods:

 

 

Presenting the Final Result for Evaluation:

 

 

CCP14 Based Resources

 

Single Crystal Software

Structure Solution

Structure Refinement

Structure Visualisation

Structure Quality Checking

 

Powder Diffraction Software

Powder Pattern Visualisation

Peak Find/PeakProfiling

Indexing

Unit Cell Refinement

Whole Pattern Profile Fitting

Pawley and Le Bail Fitting

Ab-initio Structure Solution from Powders

Structure Refinement

Rietveld Software

Texture Analysis

 

Crystallographic Source Code

Scattering Factor Calculations

Space Group Operations Code

General Crystallographic Code

 

Freely Available Compilers and OS Independent Software Development (GUI) Tools

GNU C/C++

wxWindows GUI builder for C/C++

V++ GUI BUilder for C/C++

GNU Fortran 77

 

Tutorials/Run-throughs for some of the above software

 

Examples of Single Crystal Software

(Contact Names are provided)

CRUNCH for UNIX

R. de Gelder - rdg@sci.kun.nl

Structure Solution Software

http://www-xtal.sci.kun.nl/xtal/documents/software/crunch.html

http://www.ccp14.ac.uk/ccp/web-mirrors/dirdif/xtal/documents/software/crunch.htm

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/dirdif/xtal/documents/software/crunch.html

 

Crystals for PC

David Watkin - david.watkin@chem.ox.ac.uk

Single Crystal Suite

http://www.xtl.ox.ac.uk/download/

 

Dirdif for UNIX and DOS

Paul T. Beurskens - ptb@sci.kun.nl

Structure Solution Software

http://www-xtal.sci.kun.nl/xtal/documents/software/dirdif.html

http://www.ccp14.ac.uk/ccp/web-mirrors/dirdif/xtal/documents/software/dirdif.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/dirdif/xtal/documents/software/dirdif.html

 

Fullprof for UNIX and PC

Juan Rodriguez-Carvajal - juan@bali.saclay.cea.fr

Combined Single Crystal and Powder Diffraction Refinement.

ftp://charybde.saclay.cea.fr/pub/divers/fullprof.98/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/

 

GSAS for UNIX and PC

Bob Von Dreele - vondreele@lanl.gov

Combined Single Crystal and Powder Diffraction Refinement.

ftp://mist.lansce.lanl.gov

http://www.ccp14.ac.uk/ccp14/ftp-mirror/gsas/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/gsas/

 

Jana for UNIX, VMS, DOS

Vaclav Petricek - petricek@fzu.cz

Single Crystal Suite including ability to handle incommensurate structures.

http://www-xray.fzu.cz/jana/jana.html

http://www.ccp14.ac.uk/ccp/web-mirrors/jana/jana/jana.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/jana/jana/jana.html

 

 

ORTEX for MS-Windows

P. McArdle - p.mcardle@ucg.ie

Single Crystal Suite - based around Shelx

http://www.nuigalway.ie/cryst/

http://www.ccp14.ac.uk/ccp/web-mirrors/ortex/cryst/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/ortex/cryst/index.html

 

PATSEE for UNIX and DOS

M. Bolte - bolte@indy1.org.chemie.uni-frankfurt.de

Structure Solution Software

http://www.org.chemie.uni-frankfurt.de/egert/patsee.html

http://www.ccp14.ac.uk/ccp/web-mirrors/patsee/egert/patsee.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/patsee/egert/patsee.html

 

Platon for UNIX/DOS

Ton Spek - a.l.spek@chem.ruu.nl

Graphical Crystallographic Toolkit, Structure Checking, links into Shelx

http://www.cryst.chem.uu.nl/platon/

http://www.ccp14.ac.uk/ccp/web-mirrors/platon-spek/platon/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/platon-spek/platon/index.html

 

Shelx for UNIX/VMS/PC

gsheldr@shelx.uni-ac.gwdg.de

Structure Solution and Refinement Software

http://shelx.uni-ac.gwdg.de/SHELX/index.html

 

Sirware/Sir92/Sir97 for UNIX/VMS/Windows

cryst@area.ba.cnr.it

Structure Solution and Refinement Software

http://www.ba.cnr.it/IRMEC/SirWare_main.html

http://www.ccp14.ac.uk/ccp/web-mirrors/sirware/IRMEC/SirWare_main.html

 

WinGX/Ortep-3, GUI WinStruplo, WinPlaton, THMA14c, WinDIRDIF

Louis Farrugia - louis@chem.gla.ac.uk

Single Crystal Suite - based around Shelx

http://www.chem.gla.ac.uk/~louis/software/

http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/farrugia/~louis/software/index.html

 

XTALView for UNIX/Linux

Duncan E. McRee - dem@scripps.edu

Crystallographic software package for fitting electron density maps - links into Shelx.

http://www.scripps.edu/pub/dem-web/

http://www.ccp14.ac.uk/ccp/web-mirrors/xtalview-mcree/pub/dem-web/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/xtalview-mcree/pub/dem-web/index.html

 

Examples of Non-Rietveld Powder Diffraction Software

(Contact Names are provided)

 

Data conversion, Data Evaluation,Peak Profiling Indexing, Unit Cell Refinment

 

AXES

Hugo Mandar - hugo@rubiin.physic.ut.ee

Can create various Rietveld input files, peak profiling, search-match

ftp://ftp.physic.ut.ee/pub/pc/axes/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/axes/pub/pc/axes/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/axes/pub/pc/axes/

 

CMPR for Tcl/Tk (UNIX/Windows, etc)

Brian Toby - Brian.Toby@NIST.gov

Graphical, manual indexing, peak profiling, toolkit

http://rrdjazz.nist.gov/~toby/

http://www.ccp14.ac.uk/ccp/web-mirrors/briantoby/~toby/index.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/briantoby/~toby/index.html

 

CRI Convert for DOS (new Windows version in Progress)

Mark Bowden - m.bowden@irl.cri.nz

Powder XRD Data Interconversion

http://www.ceramics.irl.cri.nz/Convert.htm

 

CRYS2RUN for DOS/PC

Robin Shirley - r.shirley@surrey.ac.uk

Indexing suite - ito, treor, dicvol, and Robin Shirley Utilities/Wrapper

http://www.ccp14.ac.uk/tutorial/crys/index.html

 

Dragon/Refcel (part of Profil/PDPL suite)

Jeremy Cockcroft - cockroft@gordon.cryst.bbk.ac.uk

HKL Calcuation/Unit Cell Refinement

ftp://img.cryst.bbk.ac.uk/pdpl/

http//www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/profil/PDPL/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/profil/PDPL/

 

EFLECH/INDEX

Joerg Bergmann - support@bgmn.de

BGMN style Fundamental Parameters Style Peak Find/Profiling and Indexing

http://www.bgmn.de

http://www.ccp14.ac.uk/ccp/web-mirrors/bgmn/index.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/bgmn/index.html

 

Sirware/EXPO for UNIX/VMS/Windows

cryst@area.ba.cnr.it

Structure Solution from Powder Diffraction Data - Direct Methods

http://www.ba.cnr.it/IRMEC/SirWare_main.html

http://www.ccp14.ac.uk/ccp/web-mirrors/sirware/IRMEC/SirWare_main.html

 

HKLGEN for Win95, ERACEL for Win95

Armel LeBail - armel@fluo.univ-lemans.fr

HKL Calcuation/Unit Cell Refinement

http://fluo.univ-lemans.fr:8001/new.html

http://www.cristal.org/new.html

http://www.ccp14.ac.uk/ccp/web-mirrors/armel/new.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/armel/new.html

 

POWDER CELL for Windows

Gert Nolze - gert.nolze@bam.de

Structure Manipluation and Powder Pattern Calculation, Unit Cell Refinement

http://www.bam-berlin.de/a_v/v_1/powder/g_cell.html

http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html

 

Powder for Windows

Nita Dragoe - tdragoe@hongo.ecc.u-tokyo.ac.jp

Powder Data Analysis, Background Subtraction, Peak Find, Indexing, Data Interconversion

http://www.hongo.ecc.u-tokyo.ac.jp:10080/~tdragoe/soft.html

http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/~tdragoe/soft.html

 

PowderX for Windows

Powder Data Inspection, Background Subtraction, Peak Find, Indexing

Contact Cheng Dong at E-mail: chengdon@aphy.iphy.ac.cn

http://www.ccp14.ac.uk/tutorial/powderx/index.html

 

VALIST for Windows

Andrew Wills - willsas@netscape.net

Bond Valence Software - can read common file formats

ftp://ftp.ill.fr/pub/dif/valist/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/ill-hewat/pub/dif/valist/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/ill-hewat/pub/dif/valist/

 

UNIT CELL for Windows and Mac

Simon Redfern - satr@esc.cam.ac.uk

Unit Cell Refinement

http://www.esc.cam.ac.uk/astaff/holland/

http://www.ccp14.ac.uk/ccp/web-mirrors/crush/astaff/holland/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/crush/astaff/holland/index.html

 

 

WinFit

Stefan Krumm - krumm@geol.uni-erlangen.de

Peak Profiling and Data Conversion

http://www.geol.uni-erlangen.de/html/software/soft.html

http://www.ccp14.ac.uk/ccp/web-mirrors/krumm/html/software/soft.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/krumm/html/software/soft.html

 

WinPlotR

T. Roisnel - roisnel@llb.saclay.cea.fr

Graphics for Fullprof, Background Peak Selection, Profiling, link to WinDicvol, etc

http://www-llb.cea.fr/plotr/plotr.htm

http://www.ccp14.ac.uk/ccp/web-mirrors/plotr/plotr/plotr.htm

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/plotr/plotr/plotr.htm

 

XFIT (other half of Koalariet)

Peak Profiling/Fundamental Parameters Peak Profiling

http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm

(includes tutorials)

 

XLAT

Bernhard Rupp - rupp1@llnl.gov

Unit Cell Refinement

http://www-structure.llnl.gov/

http://www.ccp14.ac.uk/ccp/web-mirrors/llnlrupp/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/llnlrupp/index.html

 

XRDA

Serge Desgreniers - serge@physics.uottawa.ca

Peak Find/Peak profiling - includes Energy Dispersive Data

http://www.physics.uottawa.ca/~lpsd/xrda/xrda.htm

http://www.ccp14.ac.uk/ccp/web-mirrors/xrda/~lpsd/xrda/xrda.htm

 

Rietveld Plot Viewers

 

DMPLOT for DOS

Stanislaw Gierlotka - xray@iris.unipress.waw.pl

Rietveld Plot Viewer

ftp://iris.unipress.waw.pl/pub/dmplot/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/dmplot/pub/dmplot/

 

RSD-PLOT for DOS

Steffen Weber - weber@nirim.go.jp

Rietveld Plot Viewer

http://www.nirim.go.jp/~weber/

http://www.ccp14.ac.uk/ccp/web-mirrors/weber/~weber/index.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/weber/~weber/index.html

 

 

Image Plate Analysis Software

 

Fit2D for UNIX/Windows

Andy Hammersley - hammersl@esrf.fr

Image Plate X-ray Diffraction Software

http://www.esrf.fr/computing/expg/subgroups/data_analysis/FIT2D/

http://www.ccp14.ac.uk/ccp/web-mirrors/fit2d/computing/expg/subgroups/data_analysis/FIT2D/index.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/fit2d/computing/expg/subgroups/data_analysis/FIT2D/index.html

 

SimPA

Serge Desgreniers - serge@physics.uottawa.ca

Image Plate X-ray Diffraction Software

http://www.physics.uottawa.ca/~lpsd/simpa/

http://www.ccp14.ac.uk/ccp/web-mirrors/xrda/~lpsd/simpa/

 

X-ray for Windows

Didier Villers - didier.villers@umh.ac.be

Image Plate X-ray Diffraction Software

http://www.umh.ac.be/~poly/XRay/X-Ray.htm

http://www.ccp14.ac.uk/ccp/web-mirrors/xray-villers/~poly/XRay/X-Ray.htm

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/xray-villers/~poly/XRay/X-Ray.htm

 

Pole Figure, Texture Analysis

 

popLA

John Bingert - bingert@lanl.gov

Texture Analysis and Modeling.

http://www.mst.lanl.gov/cms/poplalapp.html

http://www.ccp14.ac.uk/ccp/web-mirrors/popla/cms/poplalapp.html

 

BEARTEX for Windows

Rudy Wenk - wenk@seismo.berkeley.edu

Texture, Pole figure, Calculates Orientation Distribution

http://www.seismo.berkeley.edu/~wenk/beartex.htm

http://www.ccp14.ac.uk/ccp/web-mirrors/beartex/~wenk/beartex.htm

 

Freely Available Rietveld Software

(Contact Names are provided)

ARITVE

Armel Le Bail - armel@fluo.univ-lemans.fr

Refinement of Glasses, ASCII Control file

http://fluo.univ-lemans.fr:8001/aritve.html

http://www.cristal.org/aritve.html

http://www.ccp14.ac.uk/ccp/web-mirrors/armel/aritve.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/armel/aritve.html

 

BGMN

Joerg Bergmann - support@bgmn.de

Fundamental Parameters Rietveld

http://www.bgmn.de

http://www.ccp14.ac.uk/ccp/web-mirrors/bgmn/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/bgmn/index.html

 

DBWS

Ray Young - r.young@physics.gatech.edu

DBWS Style Control File, Includes a DB2dI program for converting a Rietveld output into an appropriate D/I format suitable for submission to the ICDD.

Contact the author on the above E-mail address.

 

DEBVIN

Sergio Bruckner - sergio.bruckner@dstc.uniud.it

Rietveld refinement with generalized coordinates subjected to geometrical restraints. Applications in refinement of polymers.

ftp://ftp.cc.uniud.it/DEBVIN/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/debvin/DEBVIN/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/debvin/DEBVIN/

 

EXPO

Sirware Group - cryst@area.ba.cnr.it

While mainly for Structure Solution, also has menu driven Rietveld.

http://www.ba.cnr.it/IRMEC/SirWare_main.html

http://www.ccp14.ac.uk/ccp/web-mirrors/sirware/IRMEC/SirWare_main.html

 

Fullprof for UNIX and PC

Juan Rodriguez-Carvajal - juan@bali.saclay.cea.fr

DBWS Style Control file with large variety of functionality.

ftp://charybde.saclay.cea.fr/pub/divers/fullprof.98/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/

WinPlotr Graphics link into Fullprof with enhanced functionality:

http://www-llb.cea.fr/winplotr/winplotr.htm

http://www.ccp14.ac.uk/ccp/web-mirrors/plotr/winplotr/winplotr.htm

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/fullprof/pub/divers/plotr/

 

GSAS for UNIX and PC

Bob Von Dreele - vondreele@lanl.gov

Menu driven interface with large vareity of functionality including Fourier map generation and viewing, ORTEP

ftp://charybde.saclay.cea.fr/pub/divers/fullprof.98/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/

EXP Tcl/Tk GUI - new GUI replacement of expedit being developed by Brain Toby:

http://rrdjazz.nist.gov/~toby/

http://www.ccp14.ac.uk/ccp/web-mirrors/briantoby/~toby/index.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/briantoby/~toby/index.html

 

Koalariet

Alan Coelho - CCP14 Contact - L. Cranswick (l.cranswick@dl.ac.uk)

Fundamental Parameters Rietveld - sequel is called "TOPAS" by Bruker

http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm

 

LHPM/Rietica for Win95/NT

Brett Hunter - bah@ansto.gov.au

Full GUI and/or DBWS ASCII file driven, Fourier Maps, I.D. Brown bond-valence analysis.

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/

 

MAUD for Java

Luca Lutterotti - Luca.Lutterotti@ing.unitn.it

Sequel to Rietquan and all menu driven; concentrating on size/strain/stress analysis

http://www.ing.unitn.it/~luttero/

http://www.ccp14.ac.uk/ccp/web-mirrors/lutterotti/~luttero/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lutterotti/~luttero/index.html

 

PREMOS/REMOS

Akiji Yamamoto - yamamoto@nirim.go.jp

Modulated Structure Refinement

http://www.nirim.go.jp/~yamamoto/

http://www.ccp14.ac.uk/ccp/web-mirrors/remos/~yamamoto/

 

Profil

Jeremy Cockcroft - cockroft@gordon.cryst.bbk.ac.uk

Part of the PDPL Powder Diffraction Suite

ftp://img.cryst.bbk.ac.uk/pdpl/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/profil/PDPL/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/profil/PDPL/

 

 

Riet7/SR5

Ian Madsen - ian.madsen@minerals.csiro.au

DBWS Style Control File, Variable Count Time Data

ftp://ftp.minerals.csiro.au/pub/xtallography/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/csirominerals-anon-ftp/pub/xtallography/

 

RIETAN

Fujio Izumi - izumi@nirim.go.jp

Structure Refinement, Interpreted ASCII File

http://www.nirim.go.jp/~izumi/

http://www.ccp14.ac.uk/ccp/web-mirrors/rietan/~izumi/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/rietan/~izumi/index.html

 

Rietquan for Windows

Luca Lutterotti - Luca.Lutterotti@ing.unitn.it

Menu driven; concentrating on size/strain/stress analysis. Superceded by MAUD for Java.

http://www.ing.unitn.it/~luttero/

http://www.ccp14.ac.uk/ccp/web-mirrors/lutterotti/~luttero/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lutterotti/~luttero/index.html

 

Simref

Harold Ritter - harald.ritter@uni-tuebingen.de

Simultaneous Rietveld Refinement with Multible Powder Datasets High temperature experiment; Incommensurate structure refinement

Simpro Pawley software and MEED Maximum entropy also available.

http://www.ccp14.ac.uk/ccp/web-mirrors/pki/uni/pki/index.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/pki/uni/pki/index.html

 

XND

Jean-Francois Berar - berar@polycnrs-gre.fr

Simultaneous Rietveld Refinement with Multible Powder Datasets High temperature experiment; Incommensurate structure refinement, Can handle "parasitic emission lines" such as CukB, Tungsten

http://RX-Crg1.polycnrs-gre.fr/public/xnd/xnd.html

ftp://labs.polycnrs-gre.fr/pub/xnd/

http://www.ccp14.ac.uk/ccp/web-mirrors/xnd/public/xnd/xnd.html

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/xnd/pub/xnd/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/xnd/public/xnd/xnd.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/xnd/pub/xnd/

 

XRS-82/DLS-76

Christian Baerlocher - baerlocher@kristall.erdw.ethz.ch

Structure Refinement, ASCII Control Files

http://kristall.erdw.ethz.ch/software/soft.html

http://www.ccp14.ac.uk/ccp/web-mirrors/ethz/software/soft.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/ethz/software/soft.html

 

The Importance of Scientific Programmers

 

Overall, a very ominous trend is the lack of emphasis on the importance of new research software and software programmers. Without the arduous research conducted by scientific and crystallographic programmers, the ability to routinely analyse diffraction data would be non-existent. With new areas of crystallography still being developed and refined, a continous stream of new software is very important.

 

Though a potential impetis for users of software to start creating their own customized crystallographic applications:

Unless if the research objective is to be following someone else you are limited by other people's ideas as they are implemented into their software.

 

 

Though for most generic diffraction analysis, all you have to do is download the software and start using it in a competant manner.

 

But to have a good chance at staying or becoming state of the art in these analytical techniques, it is pretty much mandatory that relevant on-going in-house software development also occurs. (This might answer queries why the large variety of Rietveld Packages??)

 

Thus to be state in the art in many of the techniques relevant to powder diffraction analysis, in-house software development is very important.

 

Distribution of "in-house" software:

Software authors generally benefit from Distributing their software in obtaining a variety of ideas, critical mass of users to help elliminate bugs, accelerate development of the software.

 

Thus CCP14 also mirrors crystallographic source code and various free Compilers and OS independent GUI building tools.

 

Examples of Freely Available Crystallographic Source Code

 

Scattering Factor Calculations

 

Atominfo

Ralf W. Grosse-Kunstleve - rwgk@laplace.csb.yale.edu

ftp://atb.csb.yale.edu/pub/local/rwgk/atominfo/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/ralf_grosse_kunstleve/pub/local/rwgk/atominfo/

 

Brennan and Cowan Code

Bren@slac.stanford.edu

ftp://apollo.apsl.anl.gov/pub/cross-section_codes/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/cross-section-sfac/pub/cross-section_codes/

 

Fhkl

Alain Soyer - soyer@lmcp.jussieu.fr

http://www.lmcp.jussieu.fr/~soyer/Fhkl.html

http://www.ccp14.ac.uk/ccp/web-mirrors/sincris/~soyer/Fhkl.html

 

Fprime (at GSAS Site)

Bob von Dreele - vondreele@lanl.gov

ftp://mist.lansce.lanl.gov/dos/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/dos/

 

Space Group Operations Code

 

GETSPEC

I.David Brown - idbrown@mcmaster.ca

Deposited at CCP14

http://www.ccp14.ac.uk/ccp/web-mirrors/valence/getspec/

 

SGINFO

Ralf W. Grosse-Kunstleve - rwgk@laplace.csb.yale.edu

http://kristall.erdw.ethz.ch/software/sginfo/

http://www.ccp14.ac.uk/ccp/web-mirrors/ethz/software/sginfo/

 

 

Freely Available Compilers and OS Independent GUI Builders

 

GNU Software and Compilers

UNIX Bent

http://www.gnu.org/ - ftp://ftp.gnu.org/pub/gnu/

http://gnu.ccp14.ac.uk - http://gnuftp.ccp14.ac.uk/pub/gnu/

 

djgpp C/C++

DOS GNU C/C++ environment and compilers

http://www.delorie.com/djgpp/

ftp://ftp.simtel.net/pub/simtelnet/gnu/djgpp/

http://programming.ccp14.ac.uk/ftp-mirror/programming/djgpp/pub/simtelnet/gnu/djgpp/

Cygwin C/C++ (gnu-Win32)

Windows GNU C/C++ environment and compilers

http://www.cygnus.com

ftp://sourceware.cygnus.com/pub/cygwin/

http://programming.ccp14.ac.uk/ftp-mirror/programming/cygwin/pub/cygwin/

Mumit Khan C/C++ and Fortran 77 for Windows

Windows GNU C/C++ and Fortran 77 environment/compilers

http://www.xraylith.wisc.edu/~khan/

http://programming.ccp14.ac.uk/mumit-khan/~khan/

J J Vanderheijden C/C++ Resources

Development tools based on the GNU C compiler - binaries

http://agnes.dida.physik.uni-essen.de/~janjaap/mingw32/

http://programming.ccp14.ac.uk/mingw32/~janjaap/mingw32/

 

Michael Holzapfel Fortran 77 Compilers for PC

Fortran 77 environment/compilers

http://www.ime.rwth-aachen.de/~michael/os2/g77/gnu_fortran.html

http://programming.ccp14.ac.uk/g77-fortran/~michael/os2/g77/gnu_fortran.html

Clive Page Fortran 77 Compilers for DOS and Fortran Resources

Fortran 77 environment/compilers and Resources

http://www.star.le.ac.uk/~cgp/

http://programming.ccp14.ac.uk/fortran-resources/~cgp/

 

wxWindows

OS portable C++ GUI toolkit

http://web.ukonline.co.uk/julian.smart/wxwin/

http://programming.ccp14.ac.uk/wxwindows/julian.smart/wxwin/

Object Central - V GUI C++ Framework

OS portable C++ GUI toolkit

http://objectcentral.com/

http://programming.ccp14.ac.uk/objectcentral/

 

And Others including Java, Tcl/Tk, etc.

 

Where are the GNU Fortran 90 and Fortran 95 Compilers?

 

Small Print of Personal E-mails deleted from relevent GNU based Fortran experts.

 

 

 

Summary: The people with the skills and history of doing these types of things are no longer content with a 6 pack of beer as payment.

 

 

Downloading of Software

 

On the whole, the above software and resources can be downloaded via the CCP14 site:

 

http://www.ccp14.ac.uk

 

If any queries, E-mail:

ccp14@dl.ac.uk

or:

L.Cranswick@dl.ac.uk