Dear colleagues, enclosed is your feedback to the Rietveld-list survey on powder diffraction software usage/preferences, which was conducted Nov 2003.
Your replies were very helpful, as we are working on a detailed scope of
diffraction software to be developed under the proposed DANSE project.
We have received 31 email replies to the survey, but we would like to
reach a wider community. In order to do that, we have recreated this
survey online at
http://danse.cacr.caltech.edu/polls/survey.php?sid=22
We would really appreciate if you could fill out this survey and help us
determine the software needs of the diffraction community. Those of you
who have already submitted email replies don't need to do that; we will
re-enter your replies for you.
Thanks,
Simon J.L. Billinge,
Pavol Juhas
PS: If you want to learn more about the DANSE project, please visit
http://wiki.cacr.caltech.edu/danse/index.php/Main_Page
########################################################################
Results of Rietveld email-list survey from 2003-11-11 conducted on
software preferences and usage of the powder diffraction community.
========================================================================
COUNTRY:
========================================================================
UK 7/31 (23%)
USA 6/31 (19%)
France 6/31 (19%)
Germany 4/31 (13%)
Italy 2/31 (6%)
Switzerland 1/31 (3%)
Portugal 1/31 (3%)
Norway 1/31 (3%)
India 1/31 (3%)
Canada 1/31 (3%)
Austria 1/31 (3%)
========================================================================
AFFILIATION TYPE
========================================================================
Academia 21/31 (68%)
National lab 9/31 (29%)
Other institution 2/31 (6%)
Industry 1/31 (3%)
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TYPE OF POWDER DIFFRACTION INSTRUMENTS USED
========================================================================
In-house x-ray 28/31 (90%)
Synchrotron x-ray 22/31 (71%)
Reactor neutrons 14/31 (45%)
Spallation neutrons 14/31 (45%)
========================================================================
POWDER DIFFRACTION SOFTWARE USED FOR
========================================================================
-------------------------------------------------------------------
Rietveld refinement: 31/31 (100%)
-------------------------------------------------------------------
GSAS 28/31 (90%)
FullProf 11/31 (35%)
TOPAS 4/31 (13%)
FullProf/WinPlotr 2/31 (6%)
Rietica 2/31 (6%)
CCSL codes 1/31 (3%)
DBWS9411 1/31 (3%)
Materials Studio 1/31 (3%)
MAUD 1/31 (3%)
MPRODD 1/31 (3%)
Rietan 1/31 (3%)
WinCSD 1/31 (3%)
WinMProf 1/31 (3%)
-------------------------------------------------------------------
Peak indexing/unit cell determination: 29/31 (94%)
-------------------------------------------------------------------
Crysfire 14/29 (48%)
Dicvol 7/29 (24%)
TREOR 6/29 (21%)
ITO 3/29 (10%)
Stoe WinXPow 2/29 (7%)
UFIT 2/29 (7%)
WinPlotr 2/29 (7%)
CheckCell 1/29 (3%)
CMPR 1/29 (3%)
DASH 1/29 (3%)
DiffracPlus 1/29 (3%)
EVA 1/29 (3%)
Jade 1/29 (3%)
SVD 1/29 (3%)
TOPAS 1/29 (3%)
WinCSD 1/29 (3%)
-------------------------------------------------------------------
Peak integration: 17/31 (55%)
-------------------------------------------------------------------
custom code 3/17 (18%)
TOPAS 3/17 (18%)
FullProf 2/17 (12%)
Jade 2/17 (12%)
PeakFit 2/17 (12%)
Stoe WinXPow 2/17 (12%)
CMPR 1/17 (6%)
EXPO 1/17 (6%)
GSAS lebail 1/17 (6%)
PowderCell 1/17 (6%)
WinCSD 1/17 (6%)
WinPlotr 1/17 (6%)
Xfit 1/17 (6%)
-------------------------------------------------------------------
Peak fitting: 22/31 (71%)
-------------------------------------------------------------------
Jade 3/22 (14%)
TOPAS 3/22 (14%)
Xfit 3/22 (14%)
GSAS 2/22 (9%)
Shadow 2/22 (9%)
Stoe WinXPow 2/22 (9%)
WinPlotr 2/22 (9%)
CMPR 1/22 (5%)
custom code 1/22 (5%)
FullProf 1/22 (5%)
GSAS rawplot 1/22 (5%)
Materials Studio 1/22 (5%)
PeakFit 1/22 (5%)
Peakoc 1/22 (5%)
WinCSD 1/22 (5%)
Winfit 1/22 (5%)
-------------------------------------------------------------------
Powder pattern simulation from a structural model: 29/31 (94%)
-------------------------------------------------------------------
PowderCell 10/29 (34%)
GSAS 6/29 (21%)
FullProf 4/29 (14%)
Stoe WinXPow 3/29 (10%)
Crystallographica 3/29 (10%)
Lazy (web-ICSD) 3/29 (10%)
Atoms 2/29 (7%)
Pulverix 2/29 (7%)
TOPAS 2/29 (7%)
FOX 1/29 (3%)
Materials Studio 1/29 (3%)
Platon 1/29 (3%)
Pulverix (web-ICSD) 1/29 (3%)
SIRWARE 1/29 (3%)
Stoe THEO 1/29 (3%)
-------------------------------------------------------------------
Structure solution from powder: 21/31 (68%)
-------------------------------------------------------------------
EXPO 7/21 (33%)
FOX 7/21 (33%)
GSAS 3/21 (14%)
SHELX 4/21 (19%)
TOPAS 3/21 (14%)
SIRPOW 2/21 (10%)
checkcell 1/21 (5%)
Crysfire 1/21 (5%)
DASH 1/21 (5%)
DIRDIF 1/21 (5%)
direct methods 1/21 (5%)
Endeavour 1/21 (5%)
Espoir 1/21 (5%)
Materials Studio 1/21 (5%)
Patterson 1/21 (5%)
POSSUM 1/21 (5%)
POWDERSOLVE 1/21 (5%)
shelxl 1/21 (5%)
shelxs 1/21 (5%)
Shelxtl 1/21 (5%)
SIR 1/21 (5%)
WinCSD 1/21 (5%)
-------------------------------------------------------------------
Peak search/match/phase identification: 23/31 (74%)
-------------------------------------------------------------------
Jade 5/23 (22%)
EVA 4/23 (17%)
PC-PDF 3/23 (13%)
Stoe WinXPow with ICDD 3/23 (13%)
Crystallographica 2/23 (9%)
custom code 1/23 (4%)
DiffracPlus 1/23 (4%)
DMSNT 1/23 (4%)
Highscore 1/23 (4%)
Oxford SM (ICDD-PDF-2) 1/23 (4%)
Pcpdfwin (icdd) 1/23 (4%)
PDF-db via B.Toby interface 1/23 (4%)
Philips Xpert 1/23 (4%)
SCINTAG software 1/23 (4%)
Stoe Graphics 1/23 (4%)
-------------------------------------------------------------------
Total scattering/PDF data analysis: 9/31 (29%)
-------------------------------------------------------------------
Crystallographica 2/9 (22%)
PDFGetX 2/9 (22%)
DISCUS 1/9 (11%)
ISIS code 1/9 (11%)
Martin Dove's code 1/9 (11%)
PDFFit 1/9 (11%)
RAD&FIT 1/9 (11%)
-------------------------------------------------------------------
Total scattering/PDF modeling: 5/31 (16%)
-------------------------------------------------------------------
PDFFit 2/5 (40%)
RMC code (ISIS, cambridge) 1/5 (20%)
RMCPOW 1/5 (20%)
-------------------------------------------------------------------
Data visualization/plotting: 29/31 (94%)
-------------------------------------------------------------------
GSAS 6/29 (21%)
WinPlotr 6/29 (21%)
Origin 4/29 (14%)
Crystallographica 3/29 (10%)
Excel 3/29 (10%)
FullProf 3/29 (10%)
Atoms 2/29 (7%)
Diamond 2/29 (7%)
EVA 2/29 (7%)
Stoe WinXPow 2/29 (7%)
XYplot 2/29 (7%)
APD (Philips) 1/29 (3%)
CMPR 1/29 (3%)
custom code 1/29 (3%)
DMSNT 1/29 (3%)
GENIE 1/29 (3%)
Gnuplot 1/29 (3%)
IrisExplorer for 3d 1/29 (3%)
Jade 1/29 (3%)
Jmap3D 1/29 (3%)
KaleidaGraph 1/29 (3%)
Kuplot 1/29 (3%)
Materials Studio 1/29 (3%)
PowderCell 1/29 (3%)
Stoe Graphics 1/29 (3%)
TOPAS 1/29 (3%)
WinCSD 1/29 (3%)
Xfit 1/29 (3%)
-------------------------------------------------------------------
Structure visualization: 28/31 (90%)
-------------------------------------------------------------------
Atoms 10/28 (36%)
Diamond 9/28 (32%)
Ortep 8/28 (29%)
Materials Studio 2/28 (7%)
Mercury 2/28 (7%)
Platon 2/28 (7%)
PowderCell 2/28 (7%)
XTALdraw 2/28 (7%)
Cameron 1/28 (4%)
Carine Crystallography 1/28 (4%)
CrystalMaker 1/28 (4%)
ICSD 1/28 (4%)
MSI 1/28 (4%)
SCHAKAL 1/28 (4%)
SMILE 1/28 (4%)
Swiss PDB viewer 1/28 (4%)
VRweb 1/28 (4%)
X-TAL 3d vrml 1/28 (4%)
Xshel 1/28 (4%)
-------------------------------------------------------------------
Other software: 5/31 (16%)
-------------------------------------------------------------------
SHELX 2/5 (40%)
CONVX 1/5 (20%)
EscherSketch 1/5 (20%)
Excel, extinction rules 1/5 (20%)
GADDS 1/5 (20%)
GSAS 1/5 (20%)
GUFI phase quantification 1/5 (20%)
Materials Studio 1/5 (20%)
Platon 1/5 (20%)
PowderCell 1/5 (20%)
RepTiles 1/5 (20%)
WINGX 1/5 (20%)
XCIF 1/5 (20%)
ZCIF 1/5 (20%)
========================================================================
DESIRED UPGRADES, NEW CAPABILITIES; ANY OTHER COMMENTS:
========================================================================
- single program which does everything mentioned above
- more software tailored for sdpd, esp. direct-space, e.g. software
allowing simple quantitative comparison of characteristics of
structures from structure solution programs, such as direct comparison
of torsion angles, planes on which molecules lie, etc.
- combined Lattice Energy + Rietveld Refinement, Combined Total
Scattering + Rietveld Refinement
- we obviously need a newly coded version of GSAS that uses all the
latest features of PC-based programming. As a crystallographic
package it is one of the most complete, but it could be much easier to
use than it is now. We also need a more sophisticated kind of
Rietveld package that specifically tackles parametric studies, with
large numbers of datasets. Being able to change starting variables as
a function of the intensive variable (such as temperature), or
actually refining the final equation of state directly from the raw
datasets would be useful. In general, I would like to see more tools
to integrate programs into packages, such as CRYSFIRE and WINGX.
- faster computers/software!
- it could be useful in the future if all the software editors (even if
i am really gratefull about their work) could take the same format to
describe a same profile function (for example) ! A new softxare, a new
formalism ! Is it possible for the future to envisage a standard like
de cif file for single crystal diffraction ?? This point is especially
a problem for new students trying to sollve structures by powders.
- as we are neophytes as users of PDFGetX and PDFFit (and also of GSAS)
we need to learn before suggesting new features.
- if you are starting a "large scale development project" we are better
able to benefit from it here at ESRF if the source is available.
- more flexibility between softwares, simpler data formats for
"swapping" from a program to an other and for plotting.
- it's hard to find a good reflectometry-modeling software in public
domain
