public object Visit(ASTSmarts node, object data)
{
string local = "";
for (int i = 0; i < node.JjtGetNumChildren(); i++)
{
INode child = node.JjtGetChild(i);
if (child is ASTAtom)
{
local = (string)child.JjtAccept(this, local);
}
else if (child is ASTLowAndBond)
{
i++;
INode nextChild = node.JjtGetChild(i); // the next child should
// be another smarts
string bond = (string)child.JjtAccept(this, local);
local = local + bond;
local = (string)nextChild.JjtAccept(this, local);
}
else if (child is ASTSmarts)
{ // implicit single bond
if (local.Length != 0)
{
local = local + "-";
}
local = (string)child.JjtAccept(this, local);
}
else if (child is ASTExplicitAtom)
{
if (local.Length != 0)
{
local = local + "-";
}
local = (string)child.JjtAccept(this, local);
}
}
return(data + local);
}
public object Visit(ASTSmarts node, object data)
{
SMARTSAtom atom = null;
SMARTSBond bond = null;
ASTAtom first = (ASTAtom)node.JjtGetChild(0);
atom = (SMARTSAtom)first.JjtAccept(this, null);
if (data != null)
{ // this is a sub smarts
bond = (SMARTSBond)((object[])data)[1];
IAtom prev = (SMARTSAtom)((object[])data)[0];
if (bond == null)
{ // since no bond was specified it could be aromatic or single
bond = new AromaticOrSingleQueryBond(builder);
bond.SetAtoms(new[] { prev, atom });
}
else
{
bond.SetAtoms(new[] { prev, atom });
}
if (neighbors.ContainsKey(prev))
{
neighbors[prev].Add(atom);
}
query.Bonds.Add(bond);
bond = null;
}
// first ATOM in expression
query.Atoms.Add(atom);
if (BitArrays.GetValue(tetrahedral, query.Atoms.Count - 1))
{
List <IAtom> localNeighbors = new List <IAtom>(query.GetConnectedAtoms(atom))
{
atom
};
neighbors[atom] = localNeighbors;
}
// now process the rest of the bonds/atoms
for (int i = 1; i < node.JjtGetNumChildren(); i++)
{
INode child = node.JjtGetChild(i);
if (child is ASTLowAndBond)
{
bond = (SMARTSBond)child.JjtAccept(this, data);
}
else if (child is ASTAtom)
{
SMARTSAtom newAtom = (SMARTSAtom)child.JjtAccept(this, null);
if (bond == null)
{ // since no bond was specified it could be aromatic or single
bond = new AromaticOrSingleQueryBond(builder);
}
bond.SetAtoms(new[] { atom, newAtom });
query.Bonds.Add(bond);
query.Atoms.Add(newAtom);
if (neighbors.ContainsKey(atom))
{
neighbors[atom].Add(newAtom);
}
if (BitArrays.GetValue(tetrahedral, query.Atoms.Count - 1))
{
List <IAtom> localNeighbors = new List <IAtom>(query.GetConnectedAtoms(newAtom))
{
newAtom
};
neighbors[newAtom] = localNeighbors;
}
atom = newAtom;
bond = null;
}
else if (child is ASTSmarts)
{ // another smarts
child.JjtAccept(this, new object[] { atom, bond });
bond = null;
}
else if (child is ASTRingIdentifier)
{
HandleRingClosure(atom, (ASTRingIdentifier)child);
}
else
{
throw new InvalidOperationException("Unhandled node type: " + child.GetType());
}
}
return(query);
}