Hi all,<br>Apologies for my previous post, it was a bit premature - I&#39;ve answered my own question, after finding the &#39;cdpt&#39; member of the python model class (in model.py).&nbsp; It&#39;s is a pointer to the mod_coordinates struct in C containing the coordinate information, so I&#39;ve been able to write a quick C++ function, called from python using the my_model.cdpt pointer, that reads and changes x,y,z coordinates.&nbsp; Provided changes are made sensibly and consistently, is this safe to do?&nbsp; I&#39;m assuming any manipulations at this level would be equivalent to calling model.read()&nbsp; in the presence of existing coordinate data?<br>
Thanks,<br>James<br><br><br><br><div class="gmail_quote">2009/1/4 James Irving <span dir="ltr">&lt;<a href="mailto:james.irving@med.monash.edu.au">james.irving@med.monash.edu.au</a>&gt;</span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi,<br>I have written a number of functions in C++ for structural analysis that I was hoping to interface with Modeller via the Modeller API.&nbsp; Specifically, I want to transfer coordinates backwards and forwards between a &#39;model&#39; 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.&nbsp; Is this possible?&nbsp; 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.])?&nbsp; If anyone has some code (in any language) or suggestions about the best way to go about this, I would greatly appreciate it.<br>

Thanks!<br><font color="#888888">James<br><br>
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