RDKit
Open-source cheminformatics and machine learning.
Ranking.h
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1 //
2 // Copyright (C) 2004-2015 Greg Landrum and Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 
11 //! \file Ranking.h
12 /*!
13  \brief Utility functionality used to rank sequences
14 
15  Much of this used to be in GraphMol/RankAtoms.h
16 */
17 #ifndef RD_RANKING_H
18 #define RD_RANKING_H
19 
20 #include <vector>
21 #include <algorithm>
22 #include <boost/foreach.hpp>
23 #include <boost/cstdint.hpp>
24 
25 namespace Rankers {
26 //! functor for implementing > on two std::pairs. The first entries are
27 //compared.
28 template <typename T1, typename T2>
30  : public std::binary_function<std::pair<T1, T2>, std::pair<T1, T2>, bool> {
31  bool operator()(const std::pair<T1, T2> &v1,
32  const std::pair<T1, T2> &v2) const {
33  return v1.first > v2.first;
34  }
35 };
36 
37 //! function for implementing < on two std::pairs. The first entries are
38 //compared.
39 template <typename T1, typename T2>
40 struct pairLess
41  : public std::binary_function<std::pair<T1, T2>, std::pair<T1, T2>, bool> {
42  bool operator()(const std::pair<T1, T2> &v1,
43  const std::pair<T1, T2> &v2) const {
44  return v1.first < v2.first;
45  }
46 };
47 
48 template <typename T>
49 class argless : public std::binary_function<T, T, bool> {
50  public:
51  argless(const T &c) : std::binary_function<T, T, bool>(), container(c){};
52  bool operator()(unsigned int v1, unsigned int v2) const {
53  return container[v1] < container[v2];
54  }
55  const T &container;
56 };
57 
58 //! ranks the entries in a vector
59 /*!
60  \param vect the vector to rank
61  \param res is used to return the ranks of each entry
62 */
63 template <typename T1, typename T2>
64 void rankVect(const std::vector<T1> &vect, T2 &res) {
65  PRECONDITION(res.size() >= vect.size(), "vector size mismatch");
66  unsigned int nEntries = rdcast<unsigned int>(vect.size());
67 
68  std::vector<unsigned int> indices(nEntries);
69  for (unsigned int i = 0; i < nEntries; ++i) indices[i] = i;
70  std::sort(indices.begin(), indices.end(), argless<std::vector<T1> >(vect));
71 
72  int currRank = 0;
73  T1 lastV = vect[indices[0]];
74  BOOST_FOREACH (unsigned int idx, indices) {
75  T1 v = vect[idx];
76  if (v == lastV) {
77  res[idx] = currRank;
78  } else {
79  res[idx] = ++currRank;
80  lastV = v;
81  }
82  }
83 }
84 }
85 #endif
bool operator()(const std::pair< T1, T2 > &v1, const std::pair< T1, T2 > &v2) const
Definition: Ranking.h:42
Utility functionality used to rank sequences.
Definition: Ranking.h:25
STL namespace.
functor for implementing > on two std::pairs. The first entries are
Definition: Ranking.h:29
bool operator()(unsigned int v1, unsigned int v2) const
Definition: Ranking.h:52
function for implementing < on two std::pairs. The first entries are
Definition: Ranking.h:40
const T & container
Definition: Ranking.h:55
bool operator()(const std::pair< T1, T2 > &v1, const std::pair< T1, T2 > &v2) const
Definition: Ranking.h:31
argless(const T &c)
Definition: Ranking.h:51
#define PRECONDITION(expr, mess)
Definition: Invariant.h:103
void rankVect(const std::vector< T1 > &vect, T2 &res)
ranks the entries in a vector
Definition: Ranking.h:64