mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-05 22:04:27 +08:00
42 lines
1.1 KiB
C++
42 lines
1.1 KiB
C++
//
|
|
// Copyright (C) 2014 Novartis Institutes for BioMedical Research
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
// This file is part of the RDKit.
|
|
// The contents are covered by the terms of the BSD license
|
|
// which is included in the file license.txt, found at the root
|
|
// of the RDKit source tree.
|
|
//
|
|
|
|
// graph topology in terms of indeces in source molecule
|
|
#pragma once
|
|
#include <boost/graph/adjacency_list.hpp>
|
|
|
|
namespace RDKit
|
|
{
|
|
namespace FMCS
|
|
{
|
|
typedef unsigned AtomIdx_t;
|
|
typedef unsigned BondIdx_t;
|
|
typedef boost::adjacency_list<boost::vecS, boost::vecS, boost::undirectedS, AtomIdx_t, BondIdx_t> Graph_t;
|
|
|
|
class Graph : public Graph_t
|
|
{
|
|
public:
|
|
void addAtom(unsigned atom)
|
|
{
|
|
Graph::vertex_descriptor which = boost::add_vertex(*this);
|
|
(*this)[which] = atom;
|
|
}
|
|
void addBond(unsigned bond, unsigned beginAtom, unsigned endAtom)
|
|
{
|
|
bool res;
|
|
Graph_t::edge_descriptor which;
|
|
boost::tie(which, res) = boost::add_edge(beginAtom, endAtom, *this);
|
|
(*this)[which] = bond;
|
|
}
|
|
};
|
|
|
|
}
|
|
}
|