Re: [Ifeffit] Saving and reopening project files in Artemis 0.9.18.2 on Windows 8.0 Pro x64

2014-02-28 Thread Bruce Ravel
I've changed my mind about this. Importing chi(k) data directly into Artemis does not seem to work, regardless of the content of the column data file. However, putting your .cho file into Athena then into Artemis works for me. Importing chi(k) data directly into Artemis should be considered

Re: [Ifeffit] Saving and reopening project files in Artemis 0.9.18.2 on Windows 8.0 Pro x64

2014-02-28 Thread Bruce Ravel
On 02/28/2014 08:46 AM, Godfrey, Ian wrote: I'm encountering a problem whenever I save a fitting project in Artemis (I have tried both the "Save Project" and "Save Current Fit" options from the file menu) and then try to reopen it . I have only encountered the issue with quick first shell fits, b

Re: [Ifeffit] Saving and reopening project files in Artemis 0.9.18.2 on Windows 8.0 Pro x64

2014-02-28 Thread Godfrey, Ian
Sorry, datafile attached. Also sorry that I sent the original email twice - I got an automatic email from the Argonne labs virus checker that I assumed was from the mailing list, but I now have half a dozen of them so I assume they were actually sent when the email was delivered to individual r

Re: [Ifeffit] Saving and reopening project files in Artemis 0.9.18.2 on Windows 8.0 Pro x64

2014-02-28 Thread Bruce Ravel
This is a confusing bug report. In your explanation, you dwell on the fact that you are importing a specific chi(k) file. You then give detailed instructions on how to reproduce the problem. However, you did not attach that file. The value of providing me with a recipe is so that I can do *

[Ifeffit] Saving and reopening project files in Artemis 0.9.18.2 on Windows 8.0 Pro x64

2014-02-28 Thread Godfrey, Ian
Dear All, I'm encountering a problem whenever I save a fitting project in Artemis (I have tried both the "Save Project" and "Save Current Fit" options from the file menu) and then try to reopen it . I have only encountered the issue with quick first shell fits, but I haven't tried anything els

Re: [Ifeffit] Fwd: problems with setting parameters in new Artemis (Demeter 0.9.16)

2014-02-28 Thread Chris Patridge
Hi, The easiest constraint would be a mathematical expression such as "a + b = 1". Do you have an experimental value for so2 as found for something chemically similar such as a standard at that edge? Then replace so2 expression for each path as "value found * a" and "value found * b". This sh

Re: [Ifeffit] Fwd: problems with setting parameters in new Artemis (Demeter 0.9.16)

2014-02-28 Thread Bruce Ravel
On 02/28/2014 07:52 AM, Cristina Alonso Escobar wrote: 1.- How can I restrain "a" ? I tried to manually add a restraint, but I do not know how to make an interval restraint...( 0 In Artemis and in Ifeffit, a "constraint" is a mathematical relation between parameters. A "restraint" is a math e

Re: [Ifeffit] Fwd: problems with setting parameters in new Artemis (Demeter 0.9.16)

2014-02-28 Thread Chris Patridge
I wanted to add that you need a reasonable measure of confidence that these are the only paths contributing because otherwise you could receive negative values for a or b in the fit results if there are other paths involved by using this simple constraint. Chris

[Ifeffit] Fwd: problems with setting parameters in new Artemis (Demeter 0.9.16)

2014-02-28 Thread Cristina Alonso Escobar
Dear All, I am trying to fit the first FT shell in Artemis with a mixture of two different compounds (octahedral and tetrahedral models). I would like to quantify the ratio between this two compounds in my sample so I decided to multiply So2 by a parameter called "a" in one model and by "