Hi, I have written a number of functions in C++ for structural analysis that I was hoping to interface with Modeller via the Modeller API. Specifically, I want to transfer coordinates backwards and forwards between a 'model' object and an external representation of coordinate data without having to write out a PDB file and then re-read it in in either direction, to avoid slow and unnecessary I/O and string conversion. Is this possible? From the structs in mod_types.h it looks as though it should be, but would it suffice to read and write into mod_model.mod_coordinates and mod_model.mod_sequence (my_model.cd.[x,y,z etc.] and my_model.seq.[irestyp, etc.])? If anyone has some code (in any language) or suggestions about the best way to go about this, I would greatly appreciate it.
Thanks! James