140 void Append (
Chain& chain);
199 unsigned BuildLength (
unsigned *cycle_size = NULL,
unsigned *cycle_pos = NULL);
214 #endif // GCHEMPAINT_CHAIN_H
double GetMeanBondLength()
unsigned BuildLength(unsigned *cycle_size=NULL, unsigned *cycle_pos=NULL)
void FindCycles(Atom *pAtom)
Atom * GetNextAtom(Atom *pAtom)
void AddBond(Atom *start, Atom *end)
unsigned GetUnsaturations()
unsigned GetHeteroatoms()
virtual void Insert(Atom *pAtom1, Atom *pAtom2, Chain &chain)
Chain(Bond *pBond, Atom *pAtom=NULL, TypeId Type=ChainType)
virtual void Erase(Atom *pAtom1, Atom *pAtom2)
std::map< Atom *, ChainElt > m_Bonds
bool Contains(Atom *pAtom)
bool FindCycle(Atom *pAtom, Bond *pBond)
void Extract(Atom *pAtom1, Atom *pAtom2, Chain &chain)