QueryAtom.h
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//
// Copyright (C) 2001-2017 Greg Landrum and Rational Discovery LLC
//
// @@ 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.
//
#include <RDGeneral/export.h>
#ifndef _RD_QUERYATOM_H_
#define _RD_QUERYATOM_H_
#include "Atom.h"
#include <Query/QueryObjects.h>
#include <GraphMol/QueryOps.h>
namespace RDKit {
//! Class for storing atomic queries
/*!
QueryAtom objects are derived from Atom objects, so they can be
added to molecules and the like, but they have much fancier
querying capabilities.
*/
class RDKIT_GRAPHMOL_EXPORT QueryAtom : public Atom {
public:
typedef Queries::Query<int, Atom const *, true> QUERYATOM_QUERY;
QueryAtom() : Atom(), dp_query(NULL){};
explicit QueryAtom(int num) : Atom(num), dp_query(makeAtomNumQuery(num)){};
explicit QueryAtom(const Atom &other)
: Atom(other), dp_query(makeAtomNumQuery(other.getAtomicNum())){};
QueryAtom(const QueryAtom &other) : Atom(other) {
dp_query = other.dp_query->copy();
};
QueryAtom &operator=(const QueryAtom &other) {
if (this == &other) return *this;
Atom::operator=(other);
delete dp_query;
dp_query = other.dp_query->copy();
return *this;
}
~QueryAtom();
//! returns a copy of this query, owned by the caller
Atom *copy() const;
// This method can be used to distinguish query atoms from standard atoms:
bool hasQuery() const { return dp_query != 0; };
//! replaces our current query with the value passed in
void setQuery(QUERYATOM_QUERY *what) {
delete dp_query;
dp_query = what;
}
//! returns our current query
QUERYATOM_QUERY *getQuery() const { return dp_query; };
//! expands our current query
/*!
\param what the Queries::Query to be added. The ownership of
the query is passed to the current object, where it
might be deleted, so that the pointer should not be
used again in the calling code.
\param how the operator to be used in the expansion
\param maintainOrder (optional) flags whether the relative order of
the queries needs to be maintained, if this is
false, the order is reversed
<b>Notes:</b>
- \c what should probably be constructed using one of the functions
defined in QueryOps.h
- the \c maintainOrder option can be useful because the combination
operators short circuit when possible.
*/
void expandQuery(QUERYATOM_QUERY *what,
Queries::CompositeQueryType how = Queries::COMPOSITE_AND,
bool maintainOrder = true);
//! returns true if we match Atom \c what
bool Match(Atom const *what) const;
//! returns true if our query details match those of QueryAtom \c what
bool QueryMatch(QueryAtom const *what) const;
private:
QUERYATOM_QUERY *dp_query;
}; // end o' class
namespace detail {
inline std::string qhelper(Atom::QUERYATOM_QUERY *q, unsigned int depth) {
std::string res = "";
if (q) {
for (unsigned int i = 0; i < depth; ++i) res += " ";
res += q->getFullDescription() + "\n";
for (Atom::QUERYATOM_QUERY::CHILD_VECT_CI ci = q->beginChildren();
ci != q->endChildren(); ++ci) {
res += qhelper((*ci).get(), depth + 1);
}
}
return res;
}
} // namespace detail
inline std::string describeQuery(const Atom *atom) {
PRECONDITION(atom, "bad atom");
std::string res = "";
if (atom->hasQuery()) {
res = detail::qhelper(atom->getQuery(), 0);
}
return res;
}
}; // namespace RDKit
#endif
Queries::Query::CHILD_VECT_CI
CHILD_VECT::const_iterator CHILD_VECT_CI
Definition: Query.h:53
Queries::COMPOSITE_AND
Definition: QueryObjects.h:36
Queries::Query::copy
virtual Query< MatchFuncArgType, DataFuncArgType, needsConversion > * copy() const
returns a copy of this Query
Definition: Query.h:127
QueryObjects.h
Pulls in all the query types.
RDKit::Atom::hasQuery
virtual bool hasQuery() const
Definition: Atom.h:263
RDKit::QueryAtom::setQuery
void setQuery(QUERYATOM_QUERY *what)
replaces our current query with the value passed in
Definition: QueryAtom.h:54
Queries::CompositeQueryType
CompositeQueryType
Definition: QueryObjects.h:36
RDKit::describeQuery
std::string describeQuery(const Atom *atom)
Definition: QueryAtom.h:107
RDKit::Atom::getQuery
virtual QUERYATOM_QUERY * getQuery() const
NOT CALLABLE.
RDKit::Atom
The class for representing atoms.
Definition: Atom.h:69
Atom.h
Defines the Atom class and associated typedefs.
RDKit::detail::qhelper
std::string qhelper(Atom::QUERYATOM_QUERY *q, unsigned int depth)
Definition: QueryAtom.h:94
RDKit::QueryAtom::QueryAtom
QueryAtom(const Atom &other)
Definition: QueryAtom.h:33
RDKIT_GRAPHMOL_EXPORT
#define RDKIT_GRAPHMOL_EXPORT
Definition: export.h:307
QueryOps.h
RDKit::QueryAtom::getQuery
QUERYATOM_QUERY * getQuery() const
returns our current query
Definition: QueryAtom.h:59
RDKit::QueryAtom::hasQuery
bool hasQuery() const
Definition: QueryAtom.h:51
Queries::Query::endChildren
CHILD_VECT_CI endChildren() const
returns an iterator for the end of our child vector
Definition: Query.h:105
RDKit
Std stuff.
Definition: Atom.h:30
Queries::Query::getFullDescription
virtual std::string getFullDescription() const
returns a fuller text description
Definition: Query.h:78
Queries::Query::beginChildren
CHILD_VECT_CI beginChildren() const
returns an iterator for the beginning of our child vector
Definition: Query.h:103
PRECONDITION
#define PRECONDITION(expr, mess)
Definition: Invariant.h:109
RDKit::QueryAtom::operator=
QueryAtom & operator=(const QueryAtom &other)
Definition: QueryAtom.h:38
Queries::Query
Base class for all queries.
Definition: Query.h:46
RDKit::QueryAtom::QUERYATOM_QUERY
Queries::Query< int, Atom const *, true > QUERYATOM_QUERY
Definition: QueryAtom.h:29
RDKit::QueryAtom
Class for storing atomic queries.
Definition: QueryAtom.h:27
RDKit::QueryAtom::QueryAtom
QueryAtom(int num)
Definition: QueryAtom.h:32
RDKit::QueryAtom::QueryAtom
QueryAtom(const QueryAtom &other)
Definition: QueryAtom.h:35
RDKit::makeAtomNumQuery
T * makeAtomNumQuery(int what, const std::string &descr)
returns a Query for matching atomic number
Definition: QueryOps.h:338
RDKit::Atom::operator=
Atom & operator=(const Atom &other)
RDKit::QueryAtom::QueryAtom
QueryAtom()
Definition: QueryAtom.h:31
export.h