mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
142 lines
3.8 KiB
C++
142 lines
3.8 KiB
C++
//
|
|
// Copyright (C) 2004-2006 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_RINGINFO_H
|
|
#define _RD_RINGINFO_H
|
|
|
|
#include <map>
|
|
#include <vector>
|
|
|
|
namespace RDKit {
|
|
//! A class to store information about a molecule's rings
|
|
/*!
|
|
|
|
*/
|
|
class RDKIT_GRAPHMOL_EXPORT RingInfo {
|
|
friend class MolPickler;
|
|
|
|
public:
|
|
typedef std::vector<int> MemberType;
|
|
typedef std::vector<MemberType> DataType;
|
|
typedef std::vector<int> INT_VECT;
|
|
typedef std::vector<INT_VECT> VECT_INT_VECT;
|
|
|
|
RingInfo() : df_init(false){};
|
|
RingInfo(const RingInfo &other)
|
|
: df_init(other.df_init),
|
|
d_atomMembers(other.d_atomMembers),
|
|
d_bondMembers(other.d_bondMembers),
|
|
d_atomRings(other.d_atomRings),
|
|
d_bondRings(other.d_bondRings){};
|
|
|
|
//! checks to see if we've been properly initialized
|
|
bool isInitialized() const { return df_init; };
|
|
//! does initialization
|
|
void initialize();
|
|
|
|
//! blows out all current data and de-initializes
|
|
void reset();
|
|
|
|
//! adds a ring to our data
|
|
/*!
|
|
\param atomIndices the integer indices of the atoms involved in the ring
|
|
\param bondIndices the integer indices of the bonds involved in the ring,
|
|
this must be the same size as \c atomIndices.
|
|
|
|
\return the number of rings
|
|
|
|
<b>Notes:</b>
|
|
- the object must be initialized before calling this
|
|
|
|
*/
|
|
unsigned int addRing(const INT_VECT &atomIndices,
|
|
const INT_VECT &bondIndices);
|
|
|
|
//! \name Atom information
|
|
//@{
|
|
|
|
//! returns whether or not the atom with index \c idx is in a \c size - ring.
|
|
/*!
|
|
<b>Notes:</b>
|
|
- the object must be initialized before calling this
|
|
*/
|
|
bool isAtomInRingOfSize(unsigned int idx, unsigned int size) const;
|
|
//! returns the number of rings atom \c idx is involved in
|
|
/*!
|
|
<b>Notes:</b>
|
|
- the object must be initialized before calling this
|
|
*/
|
|
unsigned int numAtomRings(unsigned int idx) const;
|
|
//! returns the size of the smallest ring atom \c idx is involved in
|
|
/*!
|
|
<b>Notes:</b>
|
|
- the object must be initialized before calling this
|
|
*/
|
|
unsigned int minAtomRingSize(unsigned int idx) const;
|
|
|
|
//! returns our \c atom-rings vectors
|
|
/*!
|
|
<b>Notes:</b>
|
|
- the object must be initialized before calling this
|
|
*/
|
|
const VECT_INT_VECT &atomRings() const { return d_atomRings; };
|
|
|
|
//@}
|
|
|
|
//! \name Bond information
|
|
//@{
|
|
|
|
//! returns whether or not the bond with index \c idx is in a \c size - ring.
|
|
/*!
|
|
<b>Notes:</b>
|
|
- the object must be initialized before calling this
|
|
*/
|
|
bool isBondInRingOfSize(unsigned int idx, unsigned int size) const;
|
|
//! returns the number of rings bond \c idx is involved in
|
|
/*!
|
|
<b>Notes:</b>
|
|
- the object must be initialized before calling this
|
|
*/
|
|
unsigned int numBondRings(unsigned int idx) const;
|
|
//! returns the size of the smallest ring bond \c idx is involved in
|
|
/*!
|
|
<b>Notes:</b>
|
|
- the object must be initialized before calling this
|
|
*/
|
|
unsigned int minBondRingSize(unsigned int idx) const;
|
|
|
|
//! returns the total number of rings
|
|
/*!
|
|
<b>Notes:</b>
|
|
- the object must be initialized before calling this
|
|
*/
|
|
unsigned int numRings() const;
|
|
|
|
//! returns our \c bond-rings vectors
|
|
/*!
|
|
<b>Notes:</b>
|
|
- the object must be initialized before calling this
|
|
*/
|
|
const VECT_INT_VECT &bondRings() const { return d_bondRings; };
|
|
|
|
//@}
|
|
|
|
private:
|
|
//! pre-allocates some memory to save time later
|
|
void preallocate(unsigned int numAtoms, unsigned int numBonds);
|
|
|
|
bool df_init;
|
|
DataType d_atomMembers, d_bondMembers;
|
|
VECT_INT_VECT d_atomRings, d_bondRings;
|
|
};
|
|
}
|
|
|
|
#endif
|