BALL 1.5.0
Loading...
Searching...
No Matches
forceFieldEvaluation.h
Go to the documentation of this file.
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
15namespace 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
69 Options options_;
70 bool delete_force_field_;
71 };
72}
73
74#endif // BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
STL namespace.
ForceFieldEvaluation()
Default constructor.
#define BALL_EXPORT