molecularInteractions.h

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#ifndef BALL_KERNEL_MOLECULARINTERACTIONS_H
#define BALL_KERNEL_MOLECULARINTERACTIONS_H

#include <BALL/KERNEL/atom.h>
#include <BALL/DATATYPE/string.h>
#include <map>


namespace BALL
{
  class BALL_EXPORT MolecularInteractions
  {
    public:

      static bool SAVE_ONLY_SUMS;

      MolecularInteractions();

      void clear();

      void setThreshold(double threshold);

      void addInteraction(const Atom* atom, String interaction_type, double energy);

      void addInteraction(String interaction_type, double energy);

      bool hasInteraction(const Atom* atom, String interaction_type) const;

      double getInteractionEnergy(const Atom* atom, String interaction_type) const;

      double getInteractionEnergy(const Atom* atom, const list<String>& interaction_types) const;

      const std::map<const Atom*,double>* getInteractions(String interaction_type) const;

      void getInteractions(const std::list<String>& interaction_types, std::map<const Atom*,double>& interactions) const;

      double getInteractionEnergy(String interaction_type) const;

      double getInteractionEnergy(const std::list<String>& interaction_types) const;

      double getInteractionEnergy() const;


    private:

      double threshold_;

      std::map<String, std::map<const Atom*,double> > interactions_map_;

      std::map<String,double> interaction_energies_;

      double total_energy_;

  };
}

#endif // BALL_KERNEL_MOLECULARINTERACTIONS_H