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 0.00O 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