BALL 1.5.0
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amberEvaluation.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3// $Id: amberEvaluation.h,v 1.3.18.2 2007/06/17 07:02:21 oliver Exp $
4//
5// Author:
6//
7//
8
9#ifndef BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
10#define BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
11
12#ifndef BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
14#endif
15
16#ifndef BALL_MOLMEC_AMBER_AMBER_H
18#endif
19
20namespace BALL
21{
27 {
28 public:
29
30 // Default constructor.
32 throw();
33
35 throw();
36
38 throw();
39
40 virtual ~AmberEvaluation()
41 throw();
42
45 void setForceField(ForceField& ff)
46 throw();
47
48 void setOptions(const Options& options)
49 throw();
50
51 ForceField& getForceField()
52 throw();
53
54 const ForceField& getForceField() const
55 throw();
56
57 Options& getOptions()
58 throw();
59
60 const Options& getOptions() const
61 throw();
62
63 };
64}
65
66#endif // BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
#define BALL_EXPORT