BALL  1.5.0
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
17 # include <BALL/MOLMEC/AMBER/amber.h>
18 #endif
19 
20 namespace BALL
21 {
27  {
28  public:
29 
30  // Default constructor.
32  throw();
33 
35  throw();
36 
37  AmberEvaluation(AmberFF& ff, Options& option)
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
BALL::Options
Definition: options.h:46
BALL
Definition: constants.h:12
forceFieldEvaluation.h
BALL::ForceFieldEvaluation
Definition: forceFieldEvaluation.h:21
BALL::AmberEvaluation
Definition: amberEvaluation.h:26
BALL::AmberFF
Definition: amber.h:31
amber.h
BALL::ForceField
Definition: forceField.h:85
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50