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

Tk804.025_beta
by J. M. An 03 Nov '03

03 Nov '03

On Sunday 02 November 2003 06:43 pm, J. M. An wrote: >> (3) in using artemis, here is the problem >> >> Typing "artemis" brought up a window, but in "import a Feff calculaton" >> window under menu-bar "File", >> I couldn't move to any directory where "feff.inp" is, causing the >> following error message: >> >> Tk::Error: Can't locate Tk/Unselect.pm in @INC (@INC > > >Hi, >Yours is the second email this morning reporting this problem. I >don't know the answer, but I'll look into it and make an announcement >to the mailing list when I figure it out. Dear Bruce, As for the inability to move into/out of directories, the following error message may help to track down its cause: Tk::Error: Can't locate Tk/ListBrowse.pm in @INC (@INC contains: /usr/lib/perl5/5.8.0/i386-linux-thread-multi /usr/lib/perl5/5.8.0 /usr/lib/perl5/site_perl/5.8.0/i386-linux-thread-multi /usr/lib/perl5/site_perl/5.8.0 /usr/lib/perl5/site_perl /usr/lib/perl5/vendor_perl/5.8.0/i386-linux-thread-multi /usr/lib/perl5/vendor_perl/5.8.0 /usr/lib/perl5/vendor_perl /usr/lib/perl5/5.8.0/i386-linux-thread-multi /usr/lib/perl5/5.8.0 .) at /usr/lib/perl5/site_perl/5.8.0/i386-linux-thread-multi/Tk/Widget.pm line 270. I suspect that some ListBrowse.pm and Unselect.pm files are missing. Joon >From LBL

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Regarding IFEFFIT updates and WIN98
by k-kupiecki＠northwestern.edu 03 Nov '03

03 Nov '03

Hi, I've been using IFEFFIT etc. on a Win98 machine. When I went to use Artemis today I received the message regarding an IFEFFIT update being available. I went to install it but it froze... so I figured it might be because of it being Win98..... So I just uninstalled my old version of IFEFFIT and installed the new version - which works great.... But I'm still getting this IFEFFIT prompt for updates even though I have the updated version of everything.... I'm just wondering if there is a way for me to turn that off.... Thanks, Kristine Northwestern University

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Tk804.025_beta
by J. M. An 03 Nov '03

03 Nov '03

Dear helper, Sorry to interrupt to this installation procedure for questions, but it was definitely helpful to install horae-025 package. I'd like to report a problem in using artemis. I use RH 8.0 to install the package, following all your instructions. Log in as a normal user. (1) For Tk804.025_beta installation, xhost + localhost su export LANG=lang_us perl -MCPAN -e shell cpan>install Tk In the installation process, I encountered the following warnings: cc1: warning: changing search order for system directory "/usr/local/include" cc1: warning: as it has already been specified as a non-system directory But the installation was successful after all. (2) For horae-025 intallation, perl Makefile.PL make make intall I also encountered the same warnings as the above, but the installation seems ok. (3) in using artemis, here is the problem Typing "artemis" brought up a window, but in "import a Feff calculaton" window under menu-bar "File", I couldn't move to any directory where "feff.inp" is, causing the following error message: Tk::Error: Can't locate Tk/Unselect.pm in @INC (@INC contains:/usr/lib/perl5/5.8.0 /usr/lib/perl5/site_perl/5.8.0/i386-linux-thread-multi /usr/lib/perl5/site_perl/5.8.0 /usr/lib/perl5/site_perl /usr/lib/perl5/vendor_perl/5.8.0/i386-linux-thread-multi /usr/lib/perl5/vendor_perl/5.8.0 /usr/lib/perl5/vendor_perl /usr/lib/perl5/5.8.0/i386-linux-thread-multi /usr/lib/perl5/5.8.0 .) at /usr/lib/perl5/site_perl/5.8.0/i386-linux-thread-multi/Tk/Widget.pm line 270. Joon An From LBL.

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[Ifeffit] problems using Athena and Artemis with perl/Tk 804.025 on linux and other unixes
by Bruce Ravel 03 Nov '03

03 Nov '03

Hi folks, The problem I am reporting in this email mostly effects users of linux and other unix systems. This does not effect Windows users of Athena and Artemis. There seem to be some severe problem in how Athena and Artemis interact with the latest version of perl/Tk. At least a couple of people have done the very sensible thing of installing the latest version of perl/Tk and then installing my software. Unfortunately, if you do so, you will run into lots of problems. As soon as possible, I will release new versions of Athena and Artemis that will play well with the latest version of perl/Tk. Until then, the best advice I can give is to "downgrade" your version of perl/Tk. Here is a copy of a version that I believe will allow you to use Athena and Artemis fully: http://leonardo.phys.washington.edu/~ravel/misc/Tk-800.024.tar.gz If this conflicts with other programs or projects for any individual user, I apologize and, as I said, will fix the problems with Athena and Artemis ASAP. So, to summarize, Athena and Artemis currently do not work with the most recent version of perl/Tk. This is my fault not the fault of perl/Tk. The solution is either to wait for me to fix the problems or to install an older version of perl/Tk. Regards, Bruce -- 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 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 lots of new stuff in Athena and Artemis, too!
by SCalvin100＠aol.com 31 Oct '03

31 Oct '03

Yippee!!! Many thanks to Matt and Bruce for the new releases! --Scott Calvin Sarah Lawrence College

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Ifeffit 1.2.4 Debian Linux packages
by Carlo U. Segre 31 Oct '03

31 Oct '03

Hello all: The latest version of Ifeffit is now available as a Debian packge. There is also an update package of horae 024 with a recompiled wrapper for Ifeffit 1.2.4. Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)agni.phys.iit.edu http://www.iit.edu/~segre

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RE: [Ifeffit] relation between DW factors in uranyls
by Kelly, Shelly D. 30 Oct '03

30 Oct '03

> This is in response to Shelly's post for MS references. For > linear multiple scattering, I like to use this paper: > > Hudson, EA; et. al. (1996) Phys Rev B 54(1) 156-165 > > It uses the uranyl ion specifically in this example and has a > short section in the introduction about the relations between > single and multiple scattering D-W parameters. > > Hope this is vaguely what you were looking for.... > > > Sam Hi Sam and John, I just wanted to say thank-you to the ifeffit mailing list. Sam, the reference was indeed helpful. And thanks to John for his derivation. This is what I learned about relating sigma2 values for the uranyl. For a linear uranyl moiety (UO2), where the atoms are all in a line O1-U-O2, the sigma2 values can be approximated like this: U-O1-U: sigma2-s.s. (single scattering sigma2) U-O1-U-O1-U: sigma2 = 4 * sigma2-s.s. U-O1-U-O2-U: sigma2 ~ 2 * sigma2-s.s. U-O1-O2-U: sigma2 ~ 2 * sigma2-s.s. This information has been published in Hudson et al. PRB V54 n1, pg 156 (1996). Shelly

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Coordination number
by Dave Baker 30 Oct '03

30 Oct '03

I'm interested in extracting coordination numbers from the S02 parameter in Artemis, and, as the beginner, I'm lost as to what to do. I am using two FEFF paths to describe the first shell, and have given each path its own S02 parameter. Any suggestions? -Dave ------------------------------------------------------------------------ -- North Carolina State University Dept. of Physics 2700 Stinton Dr. Box 8202 Raleigh, NC 27695 Ph: 919-515-5017 Fax:919-515-7331 email: dabaker(a)unity.ncsu.edu ------------------------------------------------------------------------ --

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RE: reference
by Webb, Samuel M. 30 Oct '03

30 Oct '03

This is in response to Shelly's post for MS references. For linear multiple scattering, I like to use this paper: Hudson, EA; et. al. (1996) Phys Rev B 54(1) 156-165 It uses the uranyl ion specifically in this example and has a short section in the introduction about the relations between single and multiple scattering D-W parameters. Hope this is vaguely what you were looking for.... Sam

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reference
by Kelly, Shelly D. 30 Oct '03

30 Oct '03

Hello All, Does anyone know of a reference that explicitly shows that sigma2 for a linear backscattering path is approximately twice a single scattering path? My example is for a uranyl moiety (UO2). The structure of this moiety is symmetric and linear with a dumbbell shape with O1=U=O2 all in a row. I need a reference that does the calculation to show that the 4 leg path (U-O1-U-O2-U) has a sigma2 value that is twice the single scattering path (U-O1-U) from one of the oxygen atoms. Thanks for your help Shelly

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