10 #ifndef _RD_RINGINFO_H 11 #define _RD_RINGINFO_H 32 : df_init(other.df_init),
33 d_atomMembers(other.d_atomMembers),
34 d_bondMembers(other.d_bondMembers),
35 d_atomRings(other.d_atomRings),
36 d_bondRings(other.d_bondRings){};
58 unsigned int addRing(
const INT_VECT &atomIndices,
59 const INT_VECT &bondIndices);
88 const VECT_INT_VECT &
atomRings()
const {
return d_atomRings; };
126 const VECT_INT_VECT &
bondRings()
const {
return d_bondRings; };
132 void preallocate(
unsigned int numAtoms,
unsigned int numBonds);
135 DataType d_atomMembers, d_bondMembers;
136 VECT_INT_VECT d_atomRings, d_bondRings;
unsigned int numBondRings(unsigned int idx) const
returns the number of rings bond idx is involved in
std::vector< MemberType > DataType
unsigned int addRing(const INT_VECT &atomIndices, const INT_VECT &bondIndices)
adds a ring to our data
const VECT_INT_VECT & bondRings() const
returns our bond-rings vectors
unsigned int minBondRingSize(unsigned int idx) const
returns the size of the smallest ring bond idx is involved in
unsigned int numRings() const
returns the total number of rings
void reset()
blows out all current data and de-initializes
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 & atomRings() const
returns our atom-rings vectors
RingInfo(const RingInfo &other)
std::vector< INT_VECT > VECT_INT_VECT
handles pickling (serializing) molecules
bool isAtomInRingOfSize(unsigned int idx, unsigned int size) const
returns whether or not the atom with index idx is in a size - ring.
std::vector< int > INT_VECT
void initialize()
does initialization
unsigned int numAtomRings(unsigned int idx) const
returns the number of rings atom idx is involved in
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 minAtomRingSize(unsigned int idx) const
returns the size of the smallest ring atom idx is involved in
bool isInitialized() const
checks to see if we've been properly initialized