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lipophilic.h
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1 // $Id: lipophilic.h,v 1.3 2006/05/21 17:38:39 anker Exp $
2 // Molecular Mechanics: Fresno force field, lipophilic component
3 
4 #ifndef BALL_SCORING_COMPONENTS_LIPOPHILIC_H
5 #define BALL_SCORING_COMPONENTS_LIPOPHILIC_H
6 
7 #include <BALL/SCORING/COMMON/scoringComponent.h>
8 
9 namespace BALL
10 {
11 
15  class Lipophilic
16  : public ScoringComponent
17  {
18 
19  public:
20 
23  struct Option
24  {
27  static const char* LIPO_R1_OFFSET;
28 
31  static const char* LIPO_R2_OFFSET;
32 
35  static const char* CREATE_INTERACTIONS_FILE;
36 
39  static const char* VERBOSITY;
40 
41  };
42 
45  struct Default
46  {
47 
50  static const float LIPO_R1_OFFSET;
51 
54  static const float LIPO_R2_OFFSET;
55 
58  static const bool CREATE_INTERACTIONS_FILE;
59 
62  static const Size VERBOSITY;
63 
64  };
65 
66 
70 
73  Lipophilic()
74  ;
75 
78  Lipophilic(ScoringFunction& sf)
79  ;
80 
83  Lipophilic(const Lipophilic& li)
84  ;
85 
88  virtual ~Lipophilic()
89  ;
90 
92 
95 
98  const Lipophilic& operator = (const Lipophilic& li)
99  ;
100 
103  virtual void clear()
104  ;
105 
107 
110 
111  bool operator == (const Lipophilic& li) const
112  ;
113 
115 
118 
121  virtual bool setup()
122  ;
123 
125 
128 
131  virtual double calculateScore()
132  ;
133 
135 
136  private:
137 
138  /*_
139  */
140  std::vector< std::pair<const Atom*, const Atom*> > possible_lipophilic_interactions_;
141 
142  /*_ This length will be added to the sum of the van-der-Waals radii for
143  obtaining the lower bound of the scoring function.
144  */
145  double r1_offset_;
146 
147  /*_ The upper bound for the scoring function is obtained by adding a
148  constant to the lower bound.
149  */
150  double r2_offset_;
151 
153  bool write_interactions_file_;
154 
156  Size verbosity_;
157 
158  };
159 
160 } // namespace BALL
161 
162 #endif // BALL_SCORING_COMPONENTS_LIPOPHILIC_H
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