ClassIDGraph.hh

Go to the documentation of this file.

#ifndef GGL_CHEM_CLASSIDGRAPH_HH_
#define GGL_CHEM_CLASSIDGRAPH_HH_

#include "sgm/Graph_Interface.hh"

#include <sstream>

namespace ggl {
namespace chem {

    /**
     * Graph wrapper that adds the atom node ID as class information to each
     * atom node label. The class ID string length is the length of the node
     * number string plus a given number of leading zeros. For instance a graph
     * with 12 atoms nodes and two leading zeros will have class ID '0001' to
     * '0012'.
     *
     * NOTE: existing class information is extended with the generated class ID
     * string.
     *
     * @author Martin Mann - 2013
     */
    class ClassIDGraph : public sgm::Graph_Interface {
    protected:

        const sgm::Graph_Interface & oriGraph;

        size_t classIdLength;

    public:

         /**
          * Construction
          * @param molGraph the molecule graph to wrap
          * @param leadingZeros the number of leading zeros in the class ID
          */
        ClassIDGraph( const sgm::Graph_Interface & molGraph, const size_t leadingZeros )
         :  oriGraph(molGraph)
            , classIdLength(0)
        {
              // with positions for leading zeros
            classIdLength = 1 + leadingZeros;
            size_t divisor = 10;
            const size_t nodeNumber = oriGraph.getNodeNumber();
            while( nodeNumber / divisor > 0 ) {
                divisor *= 10;
                ++classIdLength;
            }
        }

        /**
         * Destruction
         */
        virtual ~ClassIDGraph()
        {}


          //! Access to the number of nodes of the graph
          //! @return the overall node number
        virtual
        size_t
        getNodeNumber(void) const {
            return oriGraph.getNodeNumber();
        }

          //! Access to iteration begin for the edge in the adjacency list of
          //! a specified node
          //! @param i the index of the node of interest
          //! @return the iterator to the first edge within the adjacency of i
        virtual
        OutEdge_iterator
        getOutEdgesBegin( const IndexType & i ) const {
            return oriGraph.getOutEdgesBegin(i);
        }

          //! Access to iteration end for the edge in the adjacency list of
          //! a specified node
          //! @param i the index of the node of interest
          //! @return the iterator the end of the adjacency iteration of i
        virtual
        OutEdge_iterator
        getOutEdgesEnd( const IndexType & i ) const {
            return oriGraph.getOutEdgesEnd(i);
        }

          //! Access to the label of a specified node
          //! @param i the index of the node of interest
          //! @return a string representation of the node label
        virtual
        std::string
        getNodeLabel(const IndexType & i) const {
              // setup class ID generation
            std::ostringstream classID;
            classID.width(classIdLength);
            classID.fill('0');
            classID <<(i+1);

              // get atom label
            const std::string oriLabel = oriGraph.getNodeLabel(i);
              // check if class information already available
            if ( oriLabel.find(':') != std::string::npos ) {
                 // class ID present -> just append
                return oriLabel + classID.str();
            } else {
                 // no class ID present -> generate
                return oriLabel + std::string(":") + classID.str();
            }

        }

    };

}} // namespace

#endif /* GGL_CHEM_CLASSIDGRAPH_HH_ */