On Tue, Oct 9, 2012 at 1:08 AM, Claudia Millán Nebot
i'm trying to get an xray.structure object from a pdb file, as i'm interested on using both this and a Miller array coming from a reflection file to calculate correlation coefficients between Fobs and Fcalc.
I'm glad you were able to figure this out from the examples, but I have one caveat about your goal: if you're working with macromolecules, the Fcalc you get from an xray.structure object is going to be suboptimal because it won't contain any contribution from bulk solvent - only the point scatterers in the PDB file will be included. It may be necessary to use the (much messier) mmtbx.f_model API, which incorporates the bulk solvent (and also scales Fobs and Fcalc, although this isn't actually necessary for simple CCs). This isn't as well documented but I can give you some template code if you need it. -Nat