1#ifndef BALL_KERNEL_MOLECULARINTERACTIONS_H
2#define BALL_KERNEL_MOLECULARINTERACTIONS_H
35 void getInteractions(
const std::list<String>& interaction_types, std::map<const Atom*,double>& interactions)
const;
49 std::map<String, std::map<const Atom*,double> > interactions_map_;
52 std::map<String,double> interaction_energies_;
double getInteractionEnergy(const Atom *atom, const list< String > &interaction_types) const
double getInteractionEnergy(const Atom *atom, String interaction_type) const
void addInteraction(String interaction_type, double energy)
void getInteractions(const std::list< String > &interaction_types, std::map< const Atom *, double > &interactions) const
bool hasInteraction(const Atom *atom, String interaction_type) const
double getInteractionEnergy() const
double getInteractionEnergy(const std::list< String > &interaction_types) const
double getInteractionEnergy(String interaction_type) const
const std::map< const Atom *, double > * getInteractions(String interaction_type) const
void setThreshold(double threshold)
static bool SAVE_ONLY_SUMS
void addInteraction(const Atom *atom, String interaction_type, double energy)