- Ifeffit - millenia.cars.aps.anl.gov

Re: [Ifeffit] using Artemis
by Bruce Ravel 17 Oct '02

17 Oct '02

John, I think you replied to me rather than to the list, so I am answering to list. You said: jjr> It's great to have the hints on artemis usage. My friendly jjr> suggestion would be to complement this with sample input/output jjr> so one can follow along a worked example. The "examples" in the jjr> artemis source are somewhat useful in this respect, but hacking jjr> one's way wasn't completely straightford for me. I have been thinking about how to provide useful, interactive examples and documents for the programs. It's difficult. The example projects for Artemis are certainly incomplete works-in- progress. There is a README file in the examples directory for Athena that is helpful, but should, I guess, be an html file. The project files in both programs' examples directories do have journal entries that help explain what's going on and give suggestions for other things to do. The journals are accessible from the Edit menu in either program and are a space for writing notes about the project. The journal is saved in the project file along with all the data. The idea is that you have a space to record note so that, in 6 months, you can recall why you did all the wacky things in the project. Not using the journals? You should be ;-) So, I agree that the examples are not all they could be. It is actually hard for me to make good examples since I already know how the programs work. Good examples are something the people on this list could put together and contribute. That would be extremely welcome and an excellent, non-programmer's way of giving something back to Matt and I. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Athena disappears instantly if a new graph is being presented.
by Bruce Ravel 15 Oct '02

15 Oct '02

Kotoro, This is a question of broad interest. I hope you don't mind that I forward it to the ifeffit mailing list. > On Tue, 15 Oct 2002, "Kotaro Sasaki" <ksasaki(a)bnl.gov> said: KS> Dear Bruce, I was an attender at EXAFS workshop at NSLS last KS> month; I have just updated the syetem of my computer from WINDOW KS> 98 to XP. Now ATHENA seems to run on this system. Yay! Sorry for the hassle. There are just too many operating systems and too few of us working on the software! The situation with 9x/ME is fragile. KS> However I encountered the following problem. When I try to replot KS> a new graph after closing a previous graph, the program is KS> suddenly shot down. This is a known problem with PGPLOT on windows. At this time neither Matt nor I know any better solution than "don't close the plot window." Just get in the habit of NEVER closing the plot window unless you are done with Athena (Same holds true for Artemis) and things should work OK. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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using Artemis
by Bruce Ravel 14 Oct '02

14 Oct '02

Hi folks, Based on feedback from last months EXAFS course at NSLS and on some email I received last week, I decided there was a need to start working on a beginner's guide to using Artemis and Ifeffit for fitting data. Here is the URL for this new document: http://leonardo.phys.washington.edu/~ravel/software/exafs/startfitting.html Please feel free to send me comments. Feel free to edit it heavily or add material. I would like this to develop into a collaborative, community document. This is not meant to be a comprehensive guide to fitting. Nor is it intended to replace my book of analysis tricks at http://leonardo.phys.washington.edu/~ravel/course/notes/ It is intended to get people over the initial potential barrier of using Artemis and Ifeffit and start them down the road of using them cleverly and intelligently. B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Athena 0.8.003 released
by Bruce Ravel 14 Oct '02

14 Oct '02

Hi! I just updated the source code tarball and the windows executable for Athena. I added several features last week while I was at the synchrotron and wanted to get them out there. New features include: 1. Energy calibration using the mouse. See the end of the Group menu. 2. Data smoothing. The Fourier filter smoothing is flaky and smoothing is a suspicious thing to do in any case. Take this feature with a grain of salt. 3. Save many marked groups as columns in a single data file. See the File menu. This is handy for exporting much data from Athena to a plotting program 4. Fixed a bug whereby the pre-edge line energy range was not being respected. 5. Athena will now tell you how many spline knots it intends to use. See the Data menu. Thanks to Shelly Kelly for the pre-edge bug and thanks to Dean Hesterberg, Suzanne whose-last-name-I-can't-remember, Kumi Pandya, and Mali Balasubramanian for several good suggestions. There are some new notes on the download page for Windows 9x/ME users and a new page about how to write a good bug report. Check 'em out! B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Re ifeffit and Mac OS X
by Jeff Terry 11 Oct '02

11 Oct '02

Hi all, fink is not that hard to use. I believe that the firewall problem is due to the APS blocking the cvs port. I forget which one it is. Jeff

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new release of Athena
by Bruce Ravel 01 Oct '02

01 Oct '02

Hi folks, This morning I posted a new version of the source code package and a new windows executable for Athena on my web site. The changes in Athena include: 1. The ability to read a data file from a multi-element detector and have each channel be made into a separate group. This allows you to examine and discard individual channels before making a summation. 2. Added a simple log-ratio/phase-difference analysis. This can be accessed from the "Analysis" menu. It is currently undocumented, but if you already know how log-ratio works, it should be fairly clear what is going on. 3. Fixed (I think!) a bug in which reading in data and selecting the raw detector data type would crash the program on Windows. 4. Fixed a bug that made it impossible to save chi(q) data correctly. There are some outstanding problems with both the multi-element thing and the log-ratio thing. The most serious of these is one that effects a multi-element file with very many columns. It is quite possible for most of the columns not to be displayed in the column selection dialog. This will be fixed next time. I want to thank Dale Brewe and Oded Kleifeld for their useful bug reports. I also want to thank all of the participants and instructors of the recent EXAFS course at NSLS for putting Athena and Artemis through their paces. Several issues, mostly with Artemis, surfaced at the course and will get my serious attention this fall. *** For those of you receiving this who are not subscribed to the ifeffit mailing list, please consider subscribing. Go to http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit/ and follow the instrctions. *** For those of you wanting to use the new Windows executable of Athena, grab it from the downloads page of my website (URL below in my .sig) and drop it on top of the old one in the C:\Program Files\Ifeffit folder. Please note that the installer has NOT been updated to include it. *** For those of you having strange problems on Windows 98, there are some links on my downloads page that may help you deal with certain inherent limitations of that charming operating system. Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Re: Ifeffit digest, Vol 1 #60 - 1 msg
by Grant Bunker 30 Sep '02

30 Sep '02

Hi, Matt - you might also add that if the energy resolution is small enough (<3 eV say), differences in resolution don't affect the EXAFS, because the EXAFS oscillates much more slowly than the energy width, except perhaps right near the edge. Only in cases where the resolution (or core hole lifetime) is really large (>5 eV) will you see any noticeable effect, and the effect is smaller the farther above the edge that you go. The effect is always important for XANES though, and that can cause a slight change in the EXAFS analysis. If the resolution is large for one scan, and small for another, the detailed shape of the edge can be altered. If the edge position is judged by the first derivative maximum or some other metric of the edge shape, the nominal edge position could be shifted an eV or two. This isn't an issue as long as people don't overinterpret the edge positions, but it could confuse those who do. Similar things happen with thickness effects and particle size effects and self-absorption effects. It is of course straightforward to compensate for spectral the differences by convolution/deconvolution. thanks - grant On Mon, 30 Sep 2002 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-admin(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. experimental resolution (Matt Newville) > > --__--__-- > > Message: 1 > Date: Mon, 30 Sep 2002 10:09:06 -0500 (CDT) > From: Matt Newville <newville(a)cars.uchicago.edu> > To: Irina Pirog <pirog(a)ip.rsu.ru> > cc: ifeffit(a)millenia.cars.aps.anl.gov > Subject: [Ifeffit] experimental resolution > > Dear Irina, > > On Wed, 25 Sep 2002, Irina Pirog wrote: > > > > Dear Dr. M. Newville. I'm a researcher of X-Ray department at > > Physical Research institute of Rostov State university. In our > > laboratory we use UWXAFS code treating experimental data. I will be > > very gratitude to you, if you would answer me: how is experimental > > resolution is taken into account in UWXAFS. > > > > Sincerely yours > > > > Irina Pirog. > > This is an excellent question that I'm sure other people may have, so > I hope it's OK with you that I am responding to the Ifeffit mailing > list, which we've set up to share such questions about EXAFS and > Feff, Feffit, Ifeffit, etc. > > By itself, the UWXAFS programs (atoms, autobk, and feffit) don't know > what the experimental resolution is. In principle, the experimental > resolution is important only to the extent that it is different > between two measurements or between a measurement and a theoretical > calculation. For the UWXAFS programs, the only place this becomes > important is when comparing Feff calculations to data in feffit. > > Generally speaking, Feff includes terms that effect the resolution > and all other loss terms in the mean-free-path, lambda. Feff > includes contributions from the core-hole lifetime and some many-body > electron loss terms in lambda, but it does not explicitly put in an > experimental resolution. But Feff usually has a little too much loss > (ie, lambda is a little smaller than it should be), which turns out > to be fine for experiments , with a resolution of ~1eV or so. > > But sometimes you know what the experimental resolution is and > want to include it in the analysis. To account for that, > Feffit has an energy-broadening Path Parameter, ei, that gives > an additional broadening term in the EXAFS equation through > p^2 = (k_real + i/lambda)^2 + ei * 2m / hbar^2 > > where k_real and lambda are taken from the feff0001.dat file for > each path (though they are the same for any one Feff calculation), > and then, the k and lambda terms used in the EXAFS equation are: > k = Re[sqrt(p)] > lambda = 1/Im[sqrt(p)] > > To use this, you would have a feffit.inp with something like this: > > Path 1 feff0001.dat > id 1 path 1 > s02 1 amp_factor > ei 1 1.0 # add 1 eV broadening to Feff calc. > ... > > I mention the s02 parameter here because ei will be very highly > correlated with s02 (and sigma2). In fact, I'd guess that much of > the variation in the observed s02 parameter for different > measurements is actually due to differences in energy resolution. > > > Finally, you may be interested in using the greatly revised versions > of the UWXAFS programs, including graphical user interfaces for data > processing and fitting: > http://cars.uchicago.edu/ifeffit > > Ifeffit also uses a Path Parameter called ei with the same effect, > though the syntax would be slightly different: > > path(1, file=feff0001.dat, s02=amp_factor, ei= 1.) > > Anyway, I hope that answers the question, > > --Matt > > |= Matthew Newville mailto:newville@cars.uchicago.edu > |= GSECARS, Bldg 434A voice: (630) 252-0431 / 1713 > |= Argonne Natl Lab fax: (630) 252-0436 > |= 9700 South Cass Ave http://cars9.uchicago.edu/~newville/ > |= Argonne, IL 60439 USA > > > > > --__--__-- > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > End of Ifeffit Digest >

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experimental resolution
by Matt Newville 30 Sep '02

30 Sep '02

Dear Irina, On Wed, 25 Sep 2002, Irina Pirog wrote: > > Dear Dr. M. Newville. I'm a researcher of X-Ray department at > Physical Research institute of Rostov State university. In our > laboratory we use UWXAFS code treating experimental data. I will be > very gratitude to you, if you would answer me: how is experimental > resolution is taken into account in UWXAFS. > > Sincerely yours > > Irina Pirog. This is an excellent question that I'm sure other people may have, so I hope it's OK with you that I am responding to the Ifeffit mailing list, which we've set up to share such questions about EXAFS and Feff, Feffit, Ifeffit, etc. By itself, the UWXAFS programs (atoms, autobk, and feffit) don't know what the experimental resolution is. In principle, the experimental resolution is important only to the extent that it is different between two measurements or between a measurement and a theoretical calculation. For the UWXAFS programs, the only place this becomes important is when comparing Feff calculations to data in feffit. Generally speaking, Feff includes terms that effect the resolution and all other loss terms in the mean-free-path, lambda. Feff includes contributions from the core-hole lifetime and some many-body electron loss terms in lambda, but it does not explicitly put in an experimental resolution. But Feff usually has a little too much loss (ie, lambda is a little smaller than it should be), which turns out to be fine for experiments , with a resolution of ~1eV or so. But sometimes you know what the experimental resolution is and want to include it in the analysis. To account for that, Feffit has an energy-broadening Path Parameter, ei, that gives an additional broadening term in the EXAFS equation through p^2 = (k_real + i/lambda)^2 + ei * 2m / hbar^2 where k_real and lambda are taken from the feff0001.dat file for each path (though they are the same for any one Feff calculation), and then, the k and lambda terms used in the EXAFS equation are: k = Re[sqrt(p)] lambda = 1/Im[sqrt(p)] To use this, you would have a feffit.inp with something like this: Path 1 feff0001.dat id 1 path 1 s02 1 amp_factor ei 1 1.0 # add 1 eV broadening to Feff calc. ... I mention the s02 parameter here because ei will be very highly correlated with s02 (and sigma2). In fact, I'd guess that much of the variation in the observed s02 parameter for different measurements is actually due to differences in energy resolution. Finally, you may be interested in using the greatly revised versions of the UWXAFS programs, including graphical user interfaces for data processing and fitting: http://cars.uchicago.edu/ifeffit Ifeffit also uses a Path Parameter called ei with the same effect, though the syntax would be slightly different: path(1, file=feff0001.dat, s02=amp_factor, ei= 1.) Anyway, I hope that answers the question, --Matt |= Matthew Newville mailto:newville@cars.uchicago.edu |= GSECARS, Bldg 434A voice: (630) 252-0431 / 1713 |= Argonne Natl Lab fax: (630) 252-0436 |= 9700 South Cass Ave http://cars9.uchicago.edu/~newville/ |= Argonne, IL 60439 USA

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Fixed a major bug in Athena
by Bruce Ravel 20 Sep '02

20 Sep '02

Well, it took a mere two days for someone to find a serious bug in my "great" new release of Athena. Sigh.... ;-) In 0.8.000, there is a serious bug associated with deleting data groups ("Delete group" or "Delete marked groups" in the "Group" menu). The bug makes it impossible to select one or more of the remaining groups. The unselectable groups are below the group that was deleted, unless you have rearranged the list with Alt-u and Alt-d, in which case the unselectable groups will be hard to predict. I posted a source tarball (horae-002.tar.gz) and a new athena.exe for you Windows users. I strongly encourage upgrading if you installed the release from earlier this week. For those of you Windows users who are new to the ifeffit world, when I update my codes I usually post updated windows executables on my web site. Usually I do NOT rebuild the entire Windows installer. The way to use the updated executable is to download the .exe file from the Windows section of http://feff.phys.washington.edu/~ravel/software/exafs/download.html and replace the .exe file in C:\Program Files\Ifeffit (or where ever you actually installed Ifeffit on your computer) with the new one. Many thanks to Adam Webb for pointing out the problem and for *not* waiting until next week to tell me about it! B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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ifeffit 1.0074, new windows installer
by Matt Newville 18 Sep '02

18 Sep '02

Hi Everyone, As Bruce promised, there's a new windows installer for Ifeffit available that includes his latest versions of athena and artemis. There are also some fixes to ifeffit for phase-corrected FTs, and to both ifeffit and Feffit for semi-related bugs in which values from the debye() and eins() functions not always being updated, especially in 'no fit' mode. Ifeffit is now at version 1.0074. The standalone source code for the Feffit program has also been fixed, and is now at version 2.98. Hopefully, we'll get some Mac updates of these fairly soon. Let me know if there are any questions or problems, --Matt

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