DENSS v1.6.1 now includes new convenience features to automatically estimate the maximum dimension of the particle, Dmax, and perform fitting of the experimental scattering profile.
- denss.fit_data.py will automatically estimate Dmax when started and calculate an initial profile fit, rather than default to Dmax = 100 Å
- denss.fit_data.py will now write out additional header lines to the *_fit.dat output file containing parameter values such as Dmax and Rg.
- denss.py now reads the header from *_fit.dat files, removing the need to explicitly set the -d option
- if no Dmax is given to denss.py, Dmax will be automatically estimated from the data
- if raw experimental data are given to denss.py, rather than the expected smoothed/fitted profile, Dmax will be estimated from the experimental data and the data will be fitted with a smooth profile. It is still recommended to manually run denss.fit_data.py first to ensure accurate fitting and Dmax estimation.