10 #ifndef _RD_RINGINFO_H 11 #define _RD_RINGINFO_H 31 d_atomMembers(other.d_atomMembers),
32 d_bondMembers(other.d_bondMembers),
33 d_atomRings(other.d_atomRings),
34 d_bondRings(other.d_bondRings) {};
56 unsigned int addRing(
const INT_VECT &atomIndices,
const INT_VECT &bondIndices);
86 const VECT_INT_VECT &
atomRings()
const {
return d_atomRings; };
124 const VECT_INT_VECT &
bondRings()
const {
return d_bondRings; };
130 void preallocate(
unsigned int numAtoms,
unsigned int numBonds);
133 DataType d_atomMembers,d_bondMembers;
134 VECT_INT_VECT d_atomRings,d_bondRings;
unsigned int numRings() const
returns the total number of rings
bool isBondInRingOfSize(unsigned int idx, unsigned int size) const
returns whether or not the bond with index idx is in a size - ring.
unsigned int addRing(const INT_VECT &atomIndices, const INT_VECT &bondIndices)
adds a ring to our data
unsigned int minAtomRingSize(unsigned int idx) const
returns the size of the smallest ring atom idx is involved in
void reset()
blows out all current data and de-initializes
unsigned int numAtomRings(unsigned int idx) const
returns the number of rings atom idx is involved in
std::vector< int > MemberType
Includes a bunch of functionality for handling Atom and Bond queries.
A class to store information about a molecule's rings.
const VECT_INT_VECT & bondRings() const
returns our bond-rings vectors
RingInfo(const RingInfo &other)
bool isAtomInRingOfSize(unsigned int idx, unsigned int size) const
returns whether or not the atom with index idx is in a size - ring.
handles pickling (serializing) molecules
unsigned int numBondRings(unsigned int idx) const
returns the number of rings bond idx is involved in
std::vector< INT_VECT > VECT_INT_VECT
const VECT_INT_VECT & atomRings() const
returns our atom-rings vectors
std::vector< int > INT_VECT
void initialize()
does initialization
std::vector< MemberType > DataType
bool isInitialized() const
checks to see if we've been properly initialized
unsigned int minBondRingSize(unsigned int idx) const
returns the size of the smallest ring bond idx is involved in