mfisch
Hi all,
When doing a simulated annealing on not so perfect data, when omit_hkls, the peak is of course still calculated, same as when a region is excluded. Is there any possibility to apply a min/max value (of the structure factor) of such a reflection?
Cheers
Martin
alancoelho
Martin
hkls that are omitted should not have peaks calculated for them. If there as then send me the INP/data file. Also there's no way to limit the values of structure factors.
cheers
alan
mfisch
Hi Alan
I have omitted them because of peak overlap in my raw data. Such a peak has an Intensity I_tot, which consists of I_phase1 and I_phase2. I don't know the ratio of I_phase1 and I_phase2 but I know that I_phase2 cannot be larger than I_tot. When I omit this reflection, it is of course not calculated but when I calculate the total pattern, it is most of the time larger than I_tot. Thus the question whether one can restrict its intensity to I_tot as maximum.
Something else: Is it possible to "damp" the simulated annealing, I am looking for something like randomize_on_0.5_errors instead of randomize_on_errors...
Cheers
Martin