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molecularInteractions.h
Go to the documentation of this file.
#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
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atom.h
BALL::Atom
Definition atom.h:90
BALL::MolecularInteractions::getInteractionEnergy
double getInteractionEnergy(const Atom *atom, const list< String > &interaction_types) const
BALL::MolecularInteractions::getInteractionEnergy
double getInteractionEnergy(const Atom *atom, String interaction_type) const
BALL::MolecularInteractions::addInteraction
void addInteraction(String interaction_type, double energy)
BALL::MolecularInteractions::getInteractions
void getInteractions(const std::list< String > &interaction_types, std::map< const Atom *, double > &interactions) const
BALL::MolecularInteractions::hasInteraction
bool hasInteraction(const Atom *atom, String interaction_type) const
BALL::MolecularInteractions::getInteractionEnergy
double getInteractionEnergy() const
BALL::MolecularInteractions::clear
void clear()
BALL::MolecularInteractions::getInteractionEnergy
double getInteractionEnergy(const std::list< String > &interaction_types) const
BALL::MolecularInteractions::getInteractionEnergy
double getInteractionEnergy(String interaction_type) const
BALL::MolecularInteractions::getInteractions
const std::map< const Atom *, double > * getInteractions(String interaction_type) const
BALL::MolecularInteractions::setThreshold
void setThreshold(double threshold)
BALL::MolecularInteractions::SAVE_ONLY_SUMS
static bool SAVE_ONLY_SUMS
Definition molecularInteractions.h:15
BALL::MolecularInteractions::addInteraction
void addInteraction(const Atom *atom, String interaction_type, double energy)
BALL::MolecularInteractions::MolecularInteractions
MolecularInteractions()
BALL::String
Definition string.h:57
BALL
Definition constants.h:13
string.h