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 "