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>
5 #include <BALL/DATATYPE/string.h>
6 #include <map>
7 
8 
9 namespace 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
BALL::MolecularInteractions::addInteraction
void addInteraction(String interaction_type, double energy)
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::MolecularInteractions::getInteractionEnergy
double getInteractionEnergy(String interaction_type) const
BALL::Atom
Definition: atom.h:90
BALL::String
Definition: string.h:57
BALL::MolecularInteractions::SAVE_ONLY_SUMS
static bool SAVE_ONLY_SUMS
Definition: molecularInteractions.h:15
BALL
Definition: constants.h:13
BALL::MolecularInteractions
Definition: molecularInteractions.h:12
BALL::MolecularInteractions::getInteractions
const std::map< const Atom *, double > * getInteractions(String interaction_type) const
BALL::MolecularInteractions::clear
void clear()
BALL::MolecularInteractions::getInteractionEnergy
double getInteractionEnergy(const std::list< String > &interaction_types) const
BALL::MolecularInteractions::getInteractions
void getInteractions(const std::list< String > &interaction_types, std::map< const Atom *, double > &interactions) const
BALL::MolecularInteractions::getInteractionEnergy
double getInteractionEnergy(const Atom *atom, const list< String > &interaction_types) const
atom.h
string.h
BALL::MolecularInteractions::addInteraction
void addInteraction(const Atom *atom, String interaction_type, double energy)
BALL::MolecularInteractions::MolecularInteractions
MolecularInteractions()
BALL::MolecularInteractions::hasInteraction
bool hasInteraction(const Atom *atom, String interaction_type) const
BALL::MolecularInteractions::setThreshold
void setThreshold(double threshold)
BALL::MolecularInteractions::getInteractionEnergy
double getInteractionEnergy(const Atom *atom, String interaction_type) const
BALL::MolecularInteractions::getInteractionEnergy
double getInteractionEnergy() const