[Ifeffit] Fwd: problems with setting parameters in new Artemis (Demeter 0.9.16)
Cristina Alonso Escobar
criales at itq.upv.es
Fri Feb 28 06:52:32 CST 2014
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
"(1-a)" in the other.
I would like to know:
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<a<1)
2.- If you select "restrain" and after in the math expression "build
restrain from ..."
What is the meaning of scale by?
Why the program duplicate the restrain (i.e restrain- a and restrain-
res_a - 1* penalty (a, 0, 1)?
I think I am not doing well because the value of my parameter "a" is
suspiciously always 0.
Thank you in advance,
*** *** *** *** *** *** *** *** ***
Cristina Alonso-Escobar. PhD student
Instituto de Tecnología Química (UPV-CSIC)
Avda. de los Naranjos s/n
46022 Valencia (Spain)
http://itq.upv-csic.es
Tfno: +34 96 387 7800
Fax: +34 96 387 9444
----- Terminar mensaje reenviado -----
*** *** *** *** *** *** *** *** ***
Cristina Alonso-Escobar. PhD student
Instituto de Tecnología Química (UPV-CSIC)
Avda. de los Naranjos s/n
46022 Valencia (Spain)
http://itq.upv-csic.es
Tfno: +34 96 387 7800
Fax: +34 96 387 9444
More information about the Ifeffit
mailing list