On Tue, Oct 9, 2012 at 5:35 AM, Claudia Millán Nebot
Hi Nat, thanks for pointing it out. Actually, i'm preparing this for a small example script in order to include it in a practical seminar about the features and tools of the cctbx, so it is not that critical, but I would be glad to get some example code of how to use it properly, because my plans are to deepen into the use of these tools.
I've attached a template which reads in the model and data, creates the fmodel object, and calculates CC(obs-calc). This is also in SVN now under mmtbx/examples/simple_command_line_cc.py, but I'll probably go back and modify it later to add more examples like calculating the model-map CC for an atom selection. There are of course other ways to write this, but it makes maximal use of Pavel's and my code for the really common, boring tasks like processing reflection files consistently, so it's a good place to start for writing programs with similar inputs. -Nat