EC_MoleculeDecomposition.hh

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#ifndef GGL_CHEM_EC_MOLECULEDECOMPOSITION_HH_
#define GGL_CHEM_EC_MOLECULEDECOMPOSITION_HH_

#include "ggl/chem/EnergyCalculation.hh"
#include "ggl/chem/MoleculeDecomposition.hh"

namespace ggl {
namespace chem {



      /*! @brief Molecule energy ala Jankowski et al.
       *
       * An energy calculator implementation based on the molecule decomposition
       * approach introduced by Jankowski et al. (2008)
       * (see ggl::chem::MoleculeDecomposition)
       */
    class EC_MoleculeDecomposition : public EnergyCalculation
    {

    protected:

          //! the graph isomorphism matcher needed for the decomposition
        sgm::GraphMatching * fullMatcher;
          //! the subgraph mono-morphism matcher needed for the decomposition
        sgm::SubGraphMatching * subMatcher;

          //! the molecule decomposition handler used
        mutable MoleculeDecomposition * decompositionHandler;

    public:

          //! construction
        EC_MoleculeDecomposition();

          //! copy construction
          //! @param toCopy the instance to make this a copy of
        EC_MoleculeDecomposition( const EC_MoleculeDecomposition& toCopy );

          //! destruction
        virtual
        ~EC_MoleculeDecomposition();


          //! assignment operator
          //! @param toCopy the instance to make this a copy of
          //! @return the changed *this object
        virtual
        EC_MoleculeDecomposition &
        operator=( const EC_MoleculeDecomposition& toCopy );

          /*!
           * Computes the energy estimate in "kcal/mol" of a given molecule
           * based of a decomposition of the molecule graph into components
           * and a summation over all component contributions.
           *
           * @param mol the molecule to be analyzed
           * @return an estimate of its energy in kcal/mol
           */
        virtual
        double
        getEnergy( const Molecule & mol ) const;

    };


}  // namespace chem
} // namespace ggl

  // include member implementations
#include "ggl/chem/EC_MoleculeDecomposition.icc"

#endif /* GGL_CHEM_EC_MOLECULEDECOMPOSITION_HH_ */