void OBMol::FindRingAtomsAndBonds()
{
if (HasFlag(OB_RINGFLAGS_MOL))
return;
SetFlag(OB_RINGFLAGS_MOL);
obErrorLog.ThrowError(__FUNCTION__,
"Ran OpenBabel::FindRingAtomsAndBonds", obAuditMsg);
OBBitVec avisit,bvisit;
avisit.Resize(NumAtoms()+1);
bvisit.Resize(NumAtoms()+1);
vector<int> path;
path.resize(NumAtoms()+1);
for(unsigned int i=1; i<= NumAtoms(); i++ )
if(!avisit[i])
FindRings(*this,path,avisit,bvisit,i,0);
}
void OBMol::FindSSSR()
{
if (HasSSSRPerceived())
return;
SetSSSRPerceived();
obErrorLog.ThrowError(__FUNCTION__,
"Ran OpenBabel::FindSSSR", obAuditMsg);
// Delete any old data before we start finding new rings
// The following procedure is slow
// So if client code is multi-threaded, we don't want to make them wait
if (HasData("SSSR")) {
DeleteData("SSSR");
}
OBRing *ring;
vector<OBRing*>::iterator j;
//get Frèrejacque taking int account multiple possible spanning graphs
int frj = DetermineFRJ(*this);
if (frj)
{
vector<OBRing*> vr;
FindRingAtomsAndBonds();
OBBond *bond;
vector<OBBond*> cbonds;
vector<OBBond*>::iterator k;
//restrict search for rings around closure bonds
for (bond = BeginBond(k);bond;bond = NextBond(k))
if (bond->IsClosure())
cbonds.push_back(bond);
if (!cbonds.empty())
{
OBRingSearch rs;
//search for all rings about closures
vector<OBBond*>::iterator i;
for (i = cbonds.begin();i != cbonds.end();++i)
rs.AddRingFromClosure(*this,(OBBond*)*i);
rs.SortRings();
rs.RemoveRedundant(frj);
//store the SSSR set
for (j = rs.BeginRings();j != rs.EndRings();++j)
{
ring = new OBRing ((*j)->_path,NumAtoms()+1);
ring->SetParent(this);
vr.push_back(ring);
}
//rs.WriteRings();
}
OBRingData *rd = new OBRingData();
rd->SetOrigin(perceived); // to separate from user or file input
rd->SetAttribute("SSSR");
rd->SetData(vr);
SetData(rd);
}
}
