public object Visit(ASTNotExpression node, object data)
{
object left = node.JjtGetChild(0).JjtAccept(this, data);
if (node.Type == SMARTSParserConstants.NOT)
{
return(LogicalOperatorAtom.Not((IQueryAtom)left));
}
return(left);
}
public object Visit(ASTImplicitHighAndExpression node, object data)
{
object left = node.JjtGetChild(0).JjtAccept(this, data);
if (node.JjtGetNumChildren() == 1)
{
return(left);
}
var right = (IQueryAtom)node.JjtGetChild(1).JjtAccept(this, data);
return(LogicalOperatorAtom.And((IQueryAtom)left, right));
}
public object Visit(ASTReaction node, object data)
{
IAtomContainer query = new QueryAtomContainer(builder);
for (int grpIdx = 0; grpIdx < node.JjtGetNumChildren(); grpIdx++)
{
int rollback = query.Atoms.Count;
ASTGroup group = (ASTGroup)node.JjtGetChild(grpIdx);
group.JjtAccept(this, query);
// fill in the roles for newly create atoms
if (group.Role != ReactionRoles.Any)
{
IQueryAtom roleQueryAtom = null;
ReactionRole?role = null;
// use single instances
switch (group.Role)
{
case ReactionRoles.Reactant:
roleQueryAtom = ReactionRoleQueryAtom.RoleReactant;
role = ReactionRole.Reactant;
break;
case ReactionRoles.Agent:
roleQueryAtom = ReactionRoleQueryAtom.RoleAgent;
role = ReactionRole.Agent;
break;
case ReactionRoles.Product:
roleQueryAtom = ReactionRoleQueryAtom.RoleProduct;
role = ReactionRole.Product;
break;
}
if (roleQueryAtom != null)
{
while (rollback < query.Atoms.Count)
{
IAtom org = query.Atoms[rollback];
IAtom rep = LogicalOperatorAtom.And(roleQueryAtom, (IQueryAtom)org);
// ensure AAM is propagated
rep.SetProperty(CDKPropertyName.AtomAtomMapping, org.GetProperty <int?>(CDKPropertyName.AtomAtomMapping));
rep.SetProperty(CDKPropertyName.ReactionRole, role);
AtomContainerManipulator.ReplaceAtomByAtom(query, org, rep);
rollback++;
}
}
}
}
return(query);
}
public object Visit(ASTLowAndExpression node, object data)
{
var expr = (IAtom)node.JjtGetChild(0).JjtAccept(this, data);
if (node.JjtGetNumChildren() > 1)
{
var right = (IQueryAtom)node.JjtGetChild(1).JjtAccept(this, data);
expr = LogicalOperatorAtom.And((IQueryAtom)expr, right);
}
if (node.GetMapIdx() > 0)
{
expr.SetProperty(CDKPropertyName.AtomAtomMapping, node.GetMapIdx());
}
return(expr);
}
