Rosetta Core  2014.35
Namespaces File Reference

Graph structure for ResidueType. More...

#include <core/chemical/ResidueGraphTypes.hh>
#include <core/chemical/AtomTypeSet.hh>
#include <core/chemical/AtomType.hh>
#include <core/chemical/Atom.hh>
#include <core/chemical/Bond.hh>


 A class for reading in the atom type properties.

Detailed Description

Graph structure for ResidueType.

This is the typedefs and filtered graphs for the graph implementation of ResidueType based on boost graphs. Filtered graphs are graph structures that have been filtered based on a certain criteria. For example, the Acceptor atom graph has been filtered so that every node and edge in the graph is associated with an acceptor atom. The properties of the filtered graphs can be determined by any criteria. Currently, atom types are used as the metric to filter the graphs. This does not have to be the case. Graphs can be filtered based on the atoms, orbitals, etc etc. It is up to your immagination. The unit tests for these show examples of how to use the filtered graphs.

Each filter graph has an operator that is used to determine if a node should be in the graph. An iterator through each node and edge of the graph is available. Specifically, if you want to iterate through the graph nodes, you would use this method: for(HeavyAtomVIterPair vp = boost::vertices(heavy_atom_graph); vp.first != vp.second; ++vp.first){}

Steven Combs