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#include <BALL/DATATYPE/GRAPH/molecularGraph.h>
#include <BALL/KERNEL/atom.h>
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/atomContainer.h>
#include <BALL/COMMON/exception.h>
namespace BALL
{
class BondVisitor : public UnaryProcessor<Bond>
{
public:
BondVisitor(MolecularGraph& molgraph, std::map<const Bond*, MolecularGraph::Edge>& bte)
: molgraph_(molgraph),
bte_(bte),
bond_ptrs_(boost::get(boost::edge_bond_ptr, molgraph))
{
}
Processor::Result operator()(Bond& bond)
{
MolecularGraph::Vertex a = molgraph_.getVertex(bond.getFirstAtom());
MolecularGraph::Vertex b = molgraph_.getVertex(bond.getSecondAtom());
MolecularGraph::Edge edge = boost::add_edge(a, b, molgraph_).first;
boost::put(bond_ptrs_, edge, &bond);
bte_.insert(std::make_pair(&bond, edge));
return Processor::CONTINUE;
}
private:
MolecularGraph& molgraph_;
std::map<const Bond*, MolecularGraph::Edge>& bte_;
MolecularGraph::BondPtrMap bond_ptrs_;
};
MolecularGraph::MolecularGraph(AtomContainer& ac, MolecularGraph::ExportOptions /*opts*/)
: MolecularGraphBase(ac.countAtoms())
{
// Create a bijective mapping between Vertices and Atom*
AtomPtrMap atom_ptrs = get(boost::vertex_atom_ptr, *this);
AtomConstIterator ait = ac.beginAtom();
VertexIterator vi, vi_end;
boost::tie(vi, vi_end) = boost::vertices(*this);
for(; +ait; ++vi, ++ait)
{
atom_to_vertex_.insert(std::make_pair(&*ait,*vi));
boost::put(atom_ptrs, *vi, &*ait);
}
//Create all bonds
BondVisitor visitor(*this, bond_to_edge_);
ac.applyIntraBond(visitor);
}
const MolecularGraph::Edge& MolecularGraph::getEdge(const Bond* bond) const
{
std::map<const Bond*, Edge>::const_iterator it = bond_to_edge_.find(bond);
if(it == bond_to_edge_.end())
{
throw Exception::InvalidArgument(__FILE__, __LINE__, "An unknown Bond pointer was specified");
}
return it->second;
}
const MolecularGraph::Vertex& MolecularGraph::getVertex(const Atom* atom) const
{
std::map<const Atom*, Vertex>::const_iterator it = atom_to_vertex_.find(atom);
if(it == atom_to_vertex_.end())
{
throw Exception::InvalidArgument(__FILE__, __LINE__, "An unknown Atom pointer was specified");
}
return it->second;
}
void MolecularGraph::editableCopy(EditableGraph& eg)
{
boost::copy_graph(*dynamic_cast<MolecularGraphBase*>(this), eg,
vertex_copy(GRAPH::makeEditableVertexCopier(*this, eg)).edge_copy(GRAPH::makeEditableEdgeCopier(*this, eg)));
}
}
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