BALL  1.5.0
lipophilic.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Slick-development Team, Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_SCORING_COMPONENTS_LIPOPHILIC_H
7 #define BALL_SCORING_COMPONENTS_LIPOPHILIC_H
8 
12 
13 
14 namespace BALL
15 {
18  {
19  public:
22  struct Option
23  {
26  static const char* LIPO_R1_OFFSET;
27 
30  static const char* LIPO_R2_OFFSET;
31 
34  static const char* CREATE_INTERACTIONS_FILE;
35 
38  static const char* VERBOSITY;
39  };
40 
43  struct Default
44  {
47  static const float LIPO_R1_OFFSET;
48 
51  static const float LIPO_R2_OFFSET;
52 
55  static const bool CREATE_INTERACTIONS_FILE;
56 
59  static const Size VERBOSITY;
60  };
61 
65 
69 
72  Lipophilic(const Lipophilic& li);
73 
76  virtual ~Lipophilic();
77 
79 
82 
85  const Lipophilic& operator = (const Lipophilic& li)
86  throw();
87 
90  virtual void clear()
91  throw();
92 
94 
97 
98  bool operator == (const Lipophilic& li) const
99  throw();
100 
102 
105 
108  bool setup();
109 
110  void setupLigand();
111 
113 
116 
117  void update(const AtomPairVector& pair_vector);
118 
121  double updateScore();
122 
124 
125  private:
126  /*_
127  */
128  AtomPairVector possible_lipophilic_interactions_;
129 
130  /*_ This length will be added to the sum of the van-der-Waals radii for
131  obtaining the lower bound of the scoring function.
132  */
133  double r1_offset_;
134 
135  /*_ The upper bound for the scoring function is obtained by adding a
136  constant to the lower bound.
137  */
138  double r2_offset_;
139 
141  bool write_interactions_file_;
142 
144  Size verbosity_;
145 
146  bool isTypeKnown(Atom* atom);
147  Size getType(Atom* atom);
148 
149  FresnoTypes* receptor_fresno_types_;
150  FresnoTypes* ligand_fresno_types_;
151  };
152 } // namespace BALL
153 
154 #endif // BALL_SCORING_COMPONENTS_LIPOPHILIC_H
BALL::FresnoTypes
Definition: fresnoTypes.h:15
BALL::Lipophilic::Option::LIPO_R2_OFFSET
static const char * LIPO_R2_OFFSET
Definition: lipophilic.h:30
BALL::Lipophilic::Default::LIPO_R2_OFFSET
static const float LIPO_R2_OFFSET
Definition: lipophilic.h:51
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::ScoringFunction
Definition: scoringFunction.h:28
BALL::Lipophilic::Default::CREATE_INTERACTIONS_FILE
static const bool CREATE_INTERACTIONS_FILE
Definition: lipophilic.h:55
BALL::Lipophilic::Default::LIPO_R1_OFFSET
static const float LIPO_R1_OFFSET
Definition: lipophilic.h:47
fresnoTypes.h
BALL::Lipophilic
Definition: lipophilic.h:17
BALL_SIZE_TYPE
BALL::Lipophilic::Default
Definition: lipophilic.h:43
BALL::Atom
Definition: atom.h:87
BALL
Definition: constants.h:12
BALL::Lipophilic::Default::VERBOSITY
static const Size VERBOSITY
Definition: lipophilic.h:59
scoringComponent.h
BALL::ScoringComponent
Definition: scoringComponent.h:20
scoringFunction.h
BALL::Lipophilic::Option::LIPO_R1_OFFSET
static const char * LIPO_R1_OFFSET
Definition: lipophilic.h:26
BALL::Lipophilic::Option
Definition: lipophilic.h:22
BALL::Lipophilic::Option::CREATE_INTERACTIONS_FILE
static const char * CREATE_INTERACTIONS_FILE
Definition: lipophilic.h:34
BALL::Lipophilic::Option::VERBOSITY
static const char * VERBOSITY
Definition: lipophilic.h:38
BALL::AtomPairVector
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Definition: scoringFunction.h:24