[cctbxbb] Patterson map data structure

Dmytro Guzenko Dmytro.Guzenko at pharm.kuleuven.be
Mon Oct 15 12:51:15 PDT 2012

Hello all,

I am playing with the Patterson function as calculated by cctbx and I am confused as to how I can extract and manipulate the data.

More specifically, miller.patterson_map(...).real_map() returns a one-dimensional array of values. How do I get the corresponding 3D coordinates? I suspect it has to do with the gridding and some kind of fixed order enumeration, but I haven't found an example (the peak_search().sites() seems to be relevant, but I would like the whole thing).

On a related note - is there a way to debug the python code of cctbx and step into the c++ code? Debugging is my favorite way to figure things out, but with cctbx most interesting things are hidden. I am using Eclipse + PyDev now.

Thank you!

Kind regards,

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