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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();
//! 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
\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;
}
} // end of detail namespace
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;
}
}; // end o' namespace
#endif
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