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(){};
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 
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:
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 != nullptr; };
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. The ownership of
74  the query is passed to the current object, where it
75  might be deleted, so that the pointer should not be
76  used again in the calling code.
77  \param how the operator to be used in the expansion
78  \param maintainOrder (optional) flags whether the relative order of
79  the queries needs to be maintained, if this is
80  false, the order is reversed
81 
82  <b>Notes:</b>
83  - \c what should probably be constructed using one of the functions
84  defined in QueryOps.h
85  - the \c maintainOrder option can be useful because the combination
86  operators short circuit when possible.
87 
88  */
91  bool maintainOrder = true);
92 
93  protected:
94  QUERYBOND_QUERY *dp_query{nullptr};
95 };
96 
97 namespace detail {
98 inline std::string qhelper(Bond::QUERYBOND_QUERY *q, unsigned int depth) {
99  std::string res;
100  if (q) {
101  for (unsigned int i = 0; i < depth; ++i) res += " ";
102  res += q->getFullDescription() + "\n";
104  ci != q->endChildren(); ++ci) {
105  res += qhelper((*ci).get(), depth + 1);
106  }
107  }
108  return res;
109 }
110 } // namespace detail
111 inline std::string describeQuery(const Bond *bond) {
112  PRECONDITION(bond, "bad bond");
113  std::string res = "";
114  if (bond->hasQuery()) {
115  res = detail::qhelper(bond->getQuery(), 0);
116  }
117  return res;
118 }
119 }; // namespace RDKit
120 
121 #endif
#define PRECONDITION(expr, mess)
Definition: Invariant.h:109
Pulls in all the query types.
Base class for all queries.
Definition: Query.h:45
virtual std::string getFullDescription() const
returns a fuller text description
Definition: Query.h:73
CHILD_VECT_CI endChildren() const
returns an iterator for the end of our child vector
Definition: Query.h:107
CHILD_VECT_CI beginChildren() const
returns an iterator for the beginning of our child vector
Definition: Query.h:105
CHILD_VECT::const_iterator CHILD_VECT_CI
Definition: Query.h:52
class for representing a bond
Definition: Bond.h:47
BondType
the type of Bond
Definition: Bond.h:56
virtual bool hasQuery() const
Definition: Bond.h:245
BondDir
the bond's direction (for chirality)
Definition: Bond.h:83
virtual QUERYBOND_QUERY * getQuery() const
NOT CALLABLE.
Class for storing Bond queries.
Definition: QueryBond.h:28
void setBondDir(BondDir bD)
sets the BondDir of this query:
void setBondType(BondType bT)
sets the BondType of this query:
QueryBond & operator=(const QueryBond &other)
QueryBond(BondType bT)
initialize with a particular bond order
QueryBond(const Bond &other)
initialize from a bond
Definition: QueryBond.h:36
QUERYBOND_QUERY * getQuery() const
returns our current query
Definition: QueryBond.h:63
virtual Bond * copy() const
returns a copy of this query, owned by the caller
Queries::Query< int, Bond const *, true > QUERYBOND_QUERY
Definition: QueryBond.h:30
QueryBond(const QueryBond &other)
Definition: QueryBond.h:38
void expandQuery(QUERYBOND_QUERY *what, Queries::CompositeQueryType how=Queries::COMPOSITE_AND, bool maintainOrder=true)
expands our current query
void setQuery(QUERYBOND_QUERY *what)
replaces our current query with the value passed in
Definition: QueryBond.h:65
bool Match(Bond const *what) const
returns true if we match Bond what
bool hasQuery() const
Definition: QueryBond.h:60
bool QueryMatch(QueryBond const *what) const
returns true if our query details match those of QueryBond what
#define RDKIT_GRAPHMOL_EXPORT
Definition: export.h:346
CompositeQueryType
Definition: QueryObjects.h:36
@ COMPOSITE_AND
Definition: QueryObjects.h:36
std::string qhelper(Atom::QUERYATOM_QUERY *q, unsigned int depth)
Definition: QueryAtom.h:108
Std stuff.
Definition: Abbreviations.h:17
std::string describeQuery(const Atom *atom)
Definition: QueryAtom.h:121
RDKIT_GRAPHMOL_EXPORT BOND_EQUALS_QUERY * makeBondOrderEqualsQuery(Bond::BondType what)
returns a Query for matching bond orders