BALL 1.5.0
molecularInteractions.h
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1#ifndef BALL_KERNEL_MOLECULARINTERACTIONS_H
2#define BALL_KERNEL_MOLECULARINTERACTIONS_H
3
4#include <BALL/KERNEL/atom.h>
6#include <map>
7
8
9namespace BALL
10{
12 {
13 public:
14
15 static bool SAVE_ONLY_SUMS;
16
18
19 void clear();
20
21 void setThreshold(double threshold);
22
23 void addInteraction(const Atom* atom, String interaction_type, double energy);
24
25 void addInteraction(String interaction_type, double energy);
26
27 bool hasInteraction(const Atom* atom, String interaction_type) const;
28
29 double getInteractionEnergy(const Atom* atom, String interaction_type) const;
30
31 double getInteractionEnergy(const Atom* atom, const list<String>& interaction_types) const;
32
33 const std::map<const Atom*,double>* getInteractions(String interaction_type) const;
34
35 void getInteractions(const std::list<String>& interaction_types, std::map<const Atom*,double>& interactions) const;
36
37 double getInteractionEnergy(String interaction_type) const;
38
39 double getInteractionEnergy(const std::list<String>& interaction_types) const;
40
41 double getInteractionEnergy() const;
42
43
44 private:
45
46 double threshold_;
47
49 std::map<String, std::map<const Atom*,double> > interactions_map_;
50
52 std::map<String,double> interaction_energies_;
53
55 double total_energy_;
56
57 };
58}
59
60#endif // BALL_KERNEL_MOLECULARINTERACTIONS_H
Definition: constants.h:13
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)
void addInteraction(const Atom *atom, String interaction_type, double energy)
#define BALL_EXPORT
Definition: COMMON/global.h:50