OK, I sort it out. Should be: ATOM_SPTR at2=(*mol)[*atBegin]; Regards, Evgueni
2009/3/26 Evgueni Kolossov <[email protected]> > Greg, > > In your example: > ATOM_SPTR at2=mol[*atBegin]; > is not working: 'initializing' cannot convert from RDKit::ROMol to > boost::shared_ptr<T> > > Regards, > Evgueni > > 2009/3/25 Greg Landrum <[email protected]> > >> [Redirected to the list because the question is of general interest] >> >> >> Hi Evgueni, >> >> On Wed, Mar 25, 2009 at 10:56 AM, Evgueni Kolossov >> <[email protected]> wrote: >> > >> > Got some problems with looping over an atom's bonds when I need to >> compare >> > (see below): >> > >> > double CRDKitDescriptor::GetEdgeDegree(RDKit::Bond * Bond_in, bool >> > bWeighted) const >> > { >> > double dRtn = 0.0; >> > RDKit::ROMol::OEDGE_ITER beg,end; >> > RDKit::ROMol mol = Bond_in->getOwningMol(); >> > //OLD CODE// RDKit::ROMol::GRAPH_MOL_BOND_PMAP::type pMap = >> > mol.getBondPMap(); >> > >> > // Take two atoms involved in this bond. >> > RDKit::Atom *pAtom[2] = { Bond_in->getBeginAtom(), >> > Bond_in->getEndAtom() }; >> > for (int i=0; i < 2; i++) >> > { >> > // Add degrees of other bonds (not connected to H) on >> this >> > atom. >> > boost::tie(beg,end) = mol.getAtomBonds(pAtom[i]); >> > while(beg!=end) >> > { >> > //OLD CODE// RDKit::Bond *pCurrentBond = >> > pMap[*beg]; >> > //NEW CODE// RDKit::BOND_SPTR pCurrentBond = >> > (mol)[*beg]; >> > //NOW I have RDKit::Bond pointer and RDKit::BOND_SPTR instead of 2 >> > RDKit::Bond pointers >> > //and how I am going to compare them? >> > if (pCurrentBond != Bond_in >> > && >> > pCurrentBond->getOtherAtom(pAtom[i])->getAtomicNum() != 1)//not 'H' and >> not >> > the same bond >> > { >> > // Bond contributes its weight, or 1 if >> > we're not considering weights. >> > dRtn += bWeighted ? GetBondWeight(pCurrentBond) : 1.0; >> > } >> > ++beg; >> > } >> > } >> > return dRtn; >> > } >> > Can you help please!!! >> >> Indeed, I can. >> A BOND_SPTR is a boost shared pointer that contains a Bond *. To get >> the Bond * itself, you call the shared pointer's get() method. >> Something like this: >> >> if (pCurrentBond.get() != Bond_in) >> >> Best Regards, >> -greg >> >> >> ------------------------------------------------------------------------------ >> _______________________________________________ >> Rdkit-discuss mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > > > >
