Hi All,
I'm using the following macro to output data for Rietveld plots from surface refinements.
macro Riet_Out(file)
{
xdd_out file load out_record out_fmt out_eqn
{
" %11.6f " = X;
" %11.6f " = Yobs;
" %11.6f " = Ycalc;
" %11.6f\n" = Yobs-Ycalc;
}
}
The data I'm working with are from a large area detector and are binned with a very small step size which I've matched in the calculation step. Plotting the raw data they look beautifully smooth, but when I plot Xobs from the output file (which I expected to be the same thing) it is full of noise. I've remedied this by rebinning the data at the start of each xdd in the inp file using "rebin_with_dx_of", but I don't see why this is necessary. Clearly X in the macro has been altered from the raw data, but why? Is this due to the "rebinning with equal step size" that happens at the start of some large refinements?
Cheers,
dave