BALL  1.5.0
forceFieldEvaluation.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 
4 #ifndef BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
5 #define BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
6 
7 #ifndef BALL_SCORING_FUNCTIONS_ENERGETICEVALUATION_H
9 #endif
10 
11 #ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
13 #endif
14 
15 namespace BALL
16 {
22  : public EnergeticEvaluation
23  {
24  public:
25 
28  throw();
29 
32  throw();
33 
36  throw();
37 
40  void setForceField(ForceField& ff)
41  throw();
42 
44  void setOptions(const Options& options)
45  throw();
46 
48  ForceField& getForceField()
49  throw();
50 
52  const ForceField& getForceField() const
53  throw();
54 
56  Options& getOptions()
57  throw();
58 
60  const Options& getOptions() const
61  throw();
62 
64  virtual std::vector < ConformationSet::Conformation > operator () (ConformationSet& conformations);
65 
66  protected:
67 
68  ForceField* ff_;
69  Options options_;
70  bool delete_force_field_;
71  };
72 }
73 
74 #endif // BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::Options
Definition: options.h:48
BALL::ConformationSet
Definition: conformationSet.h:33
forceField.h
BALL::ForceFieldEvaluation::ForceFieldEvaluation
ForceFieldEvaluation()
Default constructor.
BALL
Definition: constants.h:13
BALL::ForceFieldEvaluation
Definition: forceFieldEvaluation.h:23
BALL::Conformation
Definition: conformation.h:25
energeticEvaluation.h
BALL::ForceField
Definition: forceField.h:86
BALL::EnergeticEvaluation
Definition: energeticEvaluation.h:21