RDKit
Open-source cheminformatics and machine learning.
QueryBond.h
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1 //
2 // Copyright (C) 2001-2017 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 #include <RDGeneral/export.h>
11 #ifndef _RD_QUERYBOND_H
12 #define _RD_QUERYBOND_H
13 
14 #include <Query/QueryObjects.h>
15 #include "Bond.h"
16 #include "QueryOps.h"
17 
18 namespace RDKit {
19 
20 //! Class for storing Bond queries
21 /*!
22  QueryBond objects are derived from Bond objects, so they can be
23  added to molecules and the like, but they have much fancier
24  querying capabilities.
25 
26  */
27 
29  public:
31 
32  QueryBond() : Bond(), dp_query(NULL){};
33  //! initialize with a particular bond order
34  explicit QueryBond(BondType bT);
35  //! initialize from a bond
36  explicit QueryBond(const Bond &other)
37  : Bond(other), dp_query(makeBondOrderEqualsQuery(other.getBondType())){};
38  QueryBond(const QueryBond &other)
39  : Bond(other), dp_query(other.dp_query->copy()){};
40 
41  ~QueryBond();
42 
43  //! returns a copy of this query, owned by the caller
44  virtual Bond *copy() const;
45 
46  QueryBond &operator=(const QueryBond &other);
47 
48  //! sets the BondType of this query:
49  void setBondType(BondType bT);
50  //! sets the BondDir of this query:
51  void setBondDir(BondDir bD);
52 
53  //! returns true if we match Bond \c what
54  bool Match(Bond const *what) const;
55 
56  //! returns true if our query details match those of QueryBond \c what
57  bool QueryMatch(QueryBond const *what) const;
58 
59  // This method can be used to distinguish query bonds from standard bonds
60  bool hasQuery() const { return dp_query != 0; };
61 
62  //! returns our current query
63  QUERYBOND_QUERY *getQuery() const { return dp_query; };
64  //! replaces our current query with the value passed in
65  void setQuery(QUERYBOND_QUERY *what) {
66  // free up any existing query (Issue255):
67  delete dp_query;
68  dp_query = what;
69  };
70 
71  //! expands our current query
72  /*!
73  \param what the Queries::Query to be added
74  \param how the operator to be used in the expansion
75  \param maintainOrder (optional) flags whether the relative order of
76  the queries needs to be maintained, if this is
77  false, the order is reversed
78 
79  <b>Notes:</b>
80  - \c what should probably be constructed using one of the functions
81  defined in QueryOps.h
82  - the \c maintainOrder option can be useful because the combination
83  operators short circuit when possible.
84 
85  */
86  void expandQuery(QUERYBOND_QUERY *what,
88  bool maintainOrder = true);
89 
90  protected:
91  QUERYBOND_QUERY *dp_query;
92 };
93 
94 namespace detail {
95 inline std::string qhelper(Bond::QUERYBOND_QUERY *q, unsigned int depth) {
96  std::string res;
97  if (q) {
98  for (unsigned int i = 0; i < depth; ++i) res += " ";
99  res += q->getFullDescription() + "\n";
101  ci != q->endChildren(); ++ci) {
102  res += qhelper((*ci).get(), depth + 1);
103  }
104  }
105  return res;
106 }
107 } // end of detail namespace
108 inline std::string describeQuery(const Bond *bond) {
109  PRECONDITION(bond, "bad bond");
110  std::string res = "";
111  if (bond->hasQuery()) {
112  res = detail::qhelper(bond->getQuery(), 0);
113  }
114  return res;
115 }
116 };
117 
118 #endif
virtual std::string getFullDescription() const
returns a fuller text description
Definition: Query.h:77
CompositeQueryType
Definition: QueryObjects.h:36
std::string qhelper(Bond::QUERYBOND_QUERY *q, unsigned int depth)
Definition: QueryBond.h:95
QueryBond(const QueryBond &other)
Definition: QueryBond.h:38
virtual bool hasQuery() const
Definition: Bond.h:242
std::string qhelper(Atom::QUERYATOM_QUERY *q, unsigned int depth)
Definition: QueryAtom.h:84
virtual QUERYBOND_QUERY * getQuery() const
NOT CALLABLE.
QUERYBOND_QUERY * getQuery() const
returns our current query
Definition: QueryBond.h:63
CHILD_VECT_CI endChildren() const
returns an iterator for the end of our child vector
Definition: Query.h:104
BondType
the type of Bond
Definition: Bond.h:56
std::string describeQuery(const Atom *atom)
Definition: QueryAtom.h:97
QUERYBOND_QUERY * dp_query
Definition: QueryBond.h:91
#define RDKIT_GRAPHMOL_EXPORT
Definition: export.h:294
Std stuff.
Definition: Atom.h:30
class for representing a bond
Definition: Bond.h:47
CHILD_VECT_CI beginChildren() const
returns an iterator for the beginning of our child vector
Definition: Query.h:102
BondDir
the bond&#39;s direction (for chirality)
Definition: Bond.h:83
CHILD_VECT::const_iterator CHILD_VECT_CI
Definition: Query.h:52
Queries::Query< int, Bond const *, true > QUERYBOND_QUERY
Definition: QueryBond.h:30
#define PRECONDITION(expr, mess)
Definition: Invariant.h:108
RDKIT_GRAPHMOL_EXPORT BOND_EQUALS_QUERY * makeBondOrderEqualsQuery(Bond::BondType what)
returns a Query for matching bond orders
bool hasQuery() const
Definition: QueryBond.h:60
Pulls in all the query types.
QueryBond(const Bond &other)
initialize from a bond
Definition: QueryBond.h:36
Class for storing Bond queries.
Definition: QueryBond.h:28
Base class for all queries.
Definition: Query.h:46
void setQuery(QUERYBOND_QUERY *what)
replaces our current query with the value passed in
Definition: QueryBond.h:65