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
14namespace 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
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
Definition: constants.h:13
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Lipophilic(ScoringFunction &sf)
virtual ~Lipophilic()
Lipophilic(const Lipophilic &li)
virtual void clear()
static const char * LIPO_R2_OFFSET
Definition: lipophilic.h:30
static const char * LIPO_R1_OFFSET
Definition: lipophilic.h:26
static const char * CREATE_INTERACTIONS_FILE
Definition: lipophilic.h:34
static const char * VERBOSITY
Definition: lipophilic.h:38
static const float LIPO_R2_OFFSET
Definition: lipophilic.h:51
static const Size VERBOSITY
Definition: lipophilic.h:59
static const float LIPO_R1_OFFSET
Definition: lipophilic.h:47
static const bool CREATE_INTERACTIONS_FILE
Definition: lipophilic.h:55
#define BALL_EXPORT
Definition: COMMON/global.h:50