T_Polypeptide_chain_contacts_finder< PCRep > Class Template Reference

Class to find pairwise atomic contacts withing a polypeptide chain. More...

#include <Polypeptide_chain_contacts_finder.hpp>

Detailed Description

template<class PCRep>
class SBL::CSB::T_Polypeptide_chain_contacts_finder< PCRep >

Class to find pairwise atomic contacts withing a polypeptide chain.

\details 
This class returns pairs of residues in contact, via their sequence numbers.
This is obtained via a range search on the atoms
of a polypeptide chain, so as to report all neighbors of selected
query points.  It uses the Kd_tree from CGAL The point data
structure used by the Kd_tree is a local/custom one recording the
coordinates+the Atom itself, the latter to be able to trace back
atom from geometric neighbors. The class is parameterized by a
Polypeptide_chain_representation.  Recall that iterators on PCRep
return Atoms; From one atom, we get the coordindates via get_x()
etc operations. Note that these coordinates may not be those from
the PDB file if the PCRep underwent sampling/coordinate changes.
Output: pairs of residues in contact, identified by their sequence numbers

\tparam PCrep the polypeptide chain type handled