mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
91 lines
2.5 KiB
C++
Executable File
91 lines
2.5 KiB
C++
Executable File
//
|
|
// Copyright (C) 2001-2006 Greg Landrum and Rational Discovery LLC
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
//
|
|
#ifndef _RD_QUERYBOND_H
|
|
#define _RD_QUERYBOND_H
|
|
|
|
#include <Query/QueryObjects.h>
|
|
#include "Bond.h"
|
|
#include "QueryOps.h"
|
|
|
|
|
|
namespace RDKit{
|
|
|
|
//! Class for storing Bond queries
|
|
/*!
|
|
QueryBond objects are derived from Bond objects, so they can be
|
|
added to molecules and the like, but they have much fancier
|
|
querying capabilities.
|
|
|
|
*/
|
|
|
|
class QueryBond : public Bond {
|
|
public:
|
|
typedef Queries::Query<int,Bond const *,true> QUERYBOND_QUERY;
|
|
|
|
QueryBond() : Bond(), dp_query(NULL) {};
|
|
//! initialize with a particular bond order
|
|
explicit QueryBond(BondType bT);
|
|
//! initialize from a bond
|
|
explicit QueryBond(const Bond &other) : Bond(other), dp_query(makeBondOrderEqualsQuery(other.getBondType())) {};
|
|
QueryBond(const QueryBond &other) : Bond(other), dp_query(other.dp_query->copy()) {};
|
|
|
|
~QueryBond();
|
|
|
|
|
|
//! returns a copy of this query, owned by the caller
|
|
virtual Bond *copy() const;
|
|
|
|
QueryBond &operator=(const QueryBond &other);
|
|
|
|
//! sets the BondType of this query:
|
|
void setBondType(BondType bT);
|
|
//! sets the BondDir of this query:
|
|
void setBondDir(BondDir bD);
|
|
|
|
|
|
//! returns true if we match Bond \c what
|
|
bool Match(const Bond::BOND_SPTR what) const;
|
|
//! \overload
|
|
bool Match(Bond const *what) const;
|
|
|
|
|
|
//! returns our current query
|
|
QUERYBOND_QUERY *getQuery() const { return dp_query; };
|
|
//! replaces our current query with the value passed in
|
|
void setQuery(QUERYBOND_QUERY *what) {
|
|
// free up any existing query (Issue255):
|
|
if(dp_query)delete dp_query;
|
|
dp_query = what;
|
|
};
|
|
|
|
//! 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(QUERYBOND_QUERY *what,
|
|
Queries::CompositeQueryType how=Queries::COMPOSITE_AND,
|
|
bool maintainOrder=true);
|
|
|
|
protected:
|
|
QUERYBOND_QUERY *dp_query;
|
|
};
|
|
|
|
};
|
|
|
|
|
|
#endif
|