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