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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_;
/** Contains one map for each type of interaction (vdW,electrostatic, etc.) */
std::map<String, std::map<const Atom*,double> > interactions_map_;
/** Contains the total energy for each type of interaction */
std::map<String,double> interaction_energies_;
/** The total interaction energy, i.e. sum over all components (vdW,electrostatic, etc.) */
double total_energy_;
};
}
#endif // BALL_KERNEL_MOLECULARINTERACTIONS_H
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