Re: [Ifeffit] Plotting flattened feffit simulation results

2019-01-28 Thread FonsPaul
for thinking about the problem. Cheers, Paul From: Ifeffit on behalf of Matt Newville Reply-To: XAFS Analysis using Ifeffit Date: Tuesday, January 29, 2019 13:21 To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Plotting flattened feffit simulation results Hi Paul, On Mon, Jan

Re: [Ifeffit] Plotting flattened feffit simulation results

2019-01-28 Thread Matt Newville
Hi Paul, On Mon, Jan 28, 2019 at 2:57 AM FonsPaul wrote: > Hi All, > I have a rather simple question and a reply for either Larch or athena > would be welcome. I have calculated a number of structures using DFT and > have run feff on each of the appropriate sites and have then averaged the

Re: [Ifeffit] Plotting flattened feffit simulation results

2019-01-28 Thread FonsPaul
Analysis using Ifeffit Date: Tuesday, January 29, 2019 8:13 To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Plotting flattened feffit simulation results Thank you for reply. I am calculating structures (aka coordinates that are used for input to feff) in DFT and ultimately I simply wish

Re: [Ifeffit] Plotting flattened feffit simulation results

2019-01-28 Thread FonsPaul
using Ifeffit Date: Monday, January 28, 2019 20:18 To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Plotting flattened feffit simulation results Hello, You said you averaged in E(k)? Is this reciprocal space? Are calculating XANES or EXAFS spectra with Feff? You said you would

Re: [Ifeffit] Plotting flattened feffit simulation results

2019-01-28 Thread Chris Patridge
Hello, You said you averaged in E(k)? Is this reciprocal space? Are calculating XANES or EXAFS spectra with Feff? You said you would transform the data to real space so I assume it is EXAFS. I don’t think there is flattened mode in EXAFS. If you clarify what you are calculating that might

[Ifeffit] Plotting flattened feffit simulation results

2019-01-28 Thread FonsPaul
Hi All, I have a rather simple question and a reply for either Larch or athena would be welcome. I have calculated a number of structures using DFT and have run feff on each of the appropriate sites and have then averaged the E(k) results. I have no problem reading in the data to athena,

Re: [Ifeffit] Plotting chi(k) linear combination fit in energy

2015-07-21 Thread Ellen Daugherty
Thank you, all, for your responses. I think Leslie's suggestion will do the trick for now. I did not realize that changing the fitting space post-fitting would allow me to plot the fit differently. Thanks again! Ellen On Tue, Jul 21, 2015 at 7:01 AM, Bruce Ravel bra...@bnl.gov wrote: On

Re: [Ifeffit] Plotting chi(k) linear combination fit in energy

2015-07-21 Thread Bruce Ravel
On 07/21/2015 08:52 AM, Bruce Ravel wrote: That said, plot this result in norm(E) for a fit in chi(k) is a good and useful idea. I'll put it on my to do list. So is plot in chi(k) for this fit in norm(E), for that matter. B -- Bruce Ravel

Re: [Ifeffit] Plotting chi(k) linear combination fit in energy

2015-07-21 Thread Bruce Ravel
Leslie had a good suggestion. That would, I think, be close to what you want. There is not a button to automate exactly what you want -- not even one that I've been hiding from Matt all these years. Another way of doing what you want would be to jot down the best fit values for the

Re: [Ifeffit] Plotting chi(k) linear combination fit in energy

2015-07-20 Thread Matt Newville
I think Ellen wants to first do a linear combination fit with chi(k) data and then look at what that combination of spectral components would look like for the XANES region. It seems like a fine idea to me. Off the top of my head I don't know the easiest way to do this. I don't think there is

Re: [Ifeffit] Plotting chi(k) linear combination fit in energy

2015-07-20 Thread Ellen Daugherty
Sorry that I did not explain that clearly. Matt Newville's interpretation is correct. Ellen On Jul 20, 2015, at 19:41, Matt Newville newvi...@cars.uchicago.edu wrote: I think Ellen wants to first do a linear combination fit with chi(k) data and then look at what that combination of

Re: [Ifeffit] Plotting chi(k) linear combination fit in energy

2015-07-20 Thread Scott Calvin
Hi Ellen, Either I’m not understanding what you’re trying to do, or what you’re trying to do doesn’t make sense. XANES is generally plotted as mu(E) or norm(E). To get from norm(E) to chi(k), two things must be done: a smooth background must be subtracted from norm(E), and E has to be

Re: [Ifeffit] Plotting chi(k) linear combination fit in energy

2015-07-20 Thread Baker, Leslie (lba...@uidaho.edu)
Analysis using Ifeffit Subject: Re: [Ifeffit] Plotting chi(k) linear combination fit in energy Sorry that I did not explain that clearly. Matt Newville's interpretation is correct. Ellen On Jul 20, 2015, at 19:41, Matt Newville newvi...@cars.uchicago.edumailto:newvi...@cars.uchicago.edu wrote: I

[Ifeffit] plotting

2013-03-26 Thread Eva Vanamee
Thanks everyone for the helpful comments! I'll go with exporting to Origin. A final question. I am now a Mac user, is there a good alternative to Origin? Best, - Eva On Mar 26, 2013, at 2:45 PM, ifeffit-requ...@millenia.cars.aps.anl.gov wrote: Send Ifeffit mailing list submissions to

Re: [Ifeffit] plotting

2013-03-26 Thread Bare, Simon R
Igor Simon -Original Message- From: ifeffit-boun...@millenia.cars.aps.anl.gov [mailto:ifeffit-boun...@millenia.cars.aps.anl.gov] On Behalf Of Eva Vanamee Sent: Tuesday, March 26, 2013 3:51 PM To: ifeffit@millenia.cars.aps.anl.gov Subject: [Ifeffit] plotting Thanks everyone

Re: [Ifeffit] plotting

2013-03-26 Thread Jason Gaudet
This list of alternatives is pretty near exhaustive: http://alternativeto.net/software/originlab/ Although I personally use Origin. On Tue, Mar 26, 2013 at 5:07 PM, Scott Calvin scal...@sarahlawrence.eduwrote: Hi Eva, Personally, I'm pretty happy with Pro Fit. It's a commercial product

Re: [Ifeffit] plotting

2013-03-26 Thread Jeff Terry
Vanamee Sent: Tuesday, March 26, 2013 3:51 PM To: ifeffit@millenia.cars.aps.anl.gov Subject: [Ifeffit] plotting Thanks everyone for the helpful comments! I'll go with exporting to Origin. A final question. I am now a Mac user, is there a good alternative to Origin? Best, - Eva On Mar 26

Re: [Ifeffit] plotting

2013-03-26 Thread Matt Newville
Hi, Sorry for coming in late in this conversation. I won't disagree that Origin or Igor Pro can be used to make lovely publication-quality graphics -- those are fine choices. The poor quality of the graphics in the older versions of Ifeffit / Horae was always been a disappointment to me. It's

Re: [Ifeffit] plotting

2013-03-26 Thread Jeff Terry
Matt is correct. The graphics in Larch are much better than the graphics in the old version of ifeffit. I may go back to using the command line. Jeff On Mar 26, 2013, at 6:12 PM, Matt Newville newvi...@cars.uchicago.edu wrote: The poor quality of the graphics in the older versions of

[Ifeffit] plotting backends in Demeter

2012-12-18 Thread Bruce Ravel
Hi, This afternoon I noticed that someone who goes by the handle khuonggit posted a question at David Hughes' gist about installing Demeter on Ubuntu. https://gist.github.com/3959252 I hope he is reading this mailing list. khuonggit asked: I am beginner in EXAFS. I tried to install

[Ifeffit] Plotting Athena mu(E) with pre / post edge lines

2009-10-27 Thread Joseph Washington
Hello all, How do I export absorption data showing the pre edge, post edge, and background function to a text file so I can plot this in origin or excel? Joseph -- Joseph Washington Research Assistant Department of Physics North Carolina State University 431 Riddick Hall Raleigh, NC 27695-8202

Re: [Ifeffit] Plotting Athena mu(E) with pre / post edge lines

2009-10-27 Thread Richard Mayes
Joseph, See the FAQ here (scroll down to How do I make publication quality plots...): http://cars9.uchicago.edu/ifeffit/FAQ/HoraeQuestions#head-2536b76fd9a517c8cff6b367d89e9fd03cbf5999 -Rich On Tue, Oct 27, 2009 at 6:33 PM, Joseph Washington breadit...@gmail.comwrote: Hello all, How do I

Re: [Ifeffit] Plotting problem

2007-05-23 Thread Bruce Ravel
On Wednesday 23 May 2007, Clement Mbudi wrote: Can somebody tell how to get rid of the all marked groups default title when plotting several groups together within Athena environment. The change group label seems to only work for a single group. Similarly, how to change titles of both Y

Re: [Ifeffit] Plotting problem

2007-05-23 Thread Bruce Ravel
On Wednesday 23 May 2007, Webb, Adam wrote: Hi, In the edit menu there is a handy tool called Display Ifeffit buffer. This shows you the commands that Athena sends to Ifeffit. In fact it is possible to send commands yourself. You just enter it into the entry box at the bottom of the window.