On Wednesday 17 August 2005 11:37, Angela Beesley wrote:
Is there anyway to include the spatial group F4-3m in the Atoms or Tkatoms list?
Do you mean the space group for the zincblende structure, number 216? My copy of the international tables says that the symbol for that one is "F -4 3 m". I don't see an "F 4 -3 m" in the tables.
Could you please let me know how to introduce the flatten option using the Ifeffit command line?
The following was harvested from Athena's ifeffit buffer. The macro is used to make an array with a step function. The flat_c? parameters are the difference between the pre- and post-edge line parameters. ## making a step function macro step x.array x a.step "Return A.STEP function centered at STEP with X.ARRAY as the x-axis" n___step = nofx($1, $2) n___points = npts($1) set t___oss.zeros = zeros(n___step-1) set t___oss.ones = ones(n___points-n___step+1) set $3 = join(t___oss.zeros, t___oss.ones) erase n___step n___points erase @group t___oss end macro ## make the flattened, normalized spectrum ... step udvl.energy 8332.7 udvl.theta set flat_c0=-21.5995647811943 - 1.46770521905781 set flat_c1=0.00579640154058703 - -0.00023480310579162 set flat_c2=-3.65584986262377e-07 set udvl.line = (flat_c0 + flat_c1*(udvl.energy+0) + flat_c2*(udvl.energy+0)**2) set udvl.flat = (udvl.pre + (1.8050 - udvl.line)*udvl.theta) / 1.8050 set udvl.fbkg = (udvl.bkg-udvl.preline+(1.8050-udvl.line)*udvl.theta)/1.8050 newplot(udvl.energy+0, "udvl.bkg+0", xlabel="E (eV)", ylabel="x\gm(E)", fg=black, bg=white, grid, gridcolor="grey82" , xmin=8132.7, xmax=9132.7, style=lines, color="red", key=bkg, title="x10c.xfs") plot(udvl.energy+0, "udvl.xmu+0" , xmin=8132.7, xmax=9132.7, style=lines, color="blue", key="\gm")
Is there a way that I can write the fitting errors to a file using the Ifeffit command line?. For the fitting parameters I usually do write_data (......,path1_s02,path1_e0,...) but I would also like to write the errors from each fitted value.
The uncertainty in a guess parameter, call it foo, is the scalar "delta_foo", which you can query ifeffit for. Uncertainties are not propagated through the path parameters in ifeffit. HTH, B -- Bruce Ravel ----------------------------------- bravel@anl.gov -or- ravel@phys.washington.edu Environmental Research Division, Building 203, Room E-165 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/