BALL 1.5.0
buriedPolar.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Slick-development Team, Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_COMPONENTS_BURIEDPOLAR_H
7#define BALL_SCORING_COMPONENTS_BURIEDPOLAR_H
8
12
13
14namespace BALL
15{
20 : public ScoringComponent
21 {
22 public:
25 struct Option
26 {
27 static const char* BP_R1_OFFSET;
28 static const char* BP_R2_OFFSET;
29 static const char* VERBOSITY;
30 };
31
34 struct Default
35 {
36 static const float BP_R1_OFFSET;
37 static const float BP_R2_OFFSET;
38 static const Size VERBOSITY;
39 };
40
44
48
52
55 virtual ~BuriedPolar();
56
58
61
64 const BuriedPolar& operator = (const BuriedPolar& bp);
65
68 void clear();
69
71
74
77 bool setup();
78
80
82
85
88 double updateScore();
89
90 void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
92
93 private:
94 AtomPairVector possible_buried_polar_interactions_;
95
96 double factor_;
97
98 /*_ This length will be added to the sum of the van-der-Waals radii for
99 obtaining the lower bound of the scoring function.
100 */
101 double r1_offset_;
102
103 /*_ The upper bound for the scoring function is obtained by adding a
104 constant to the lower bound.
105 */
106 double r2_offset_;
107
108 Size verbosity_;
109
110 Size getType(Atom* atom);
111
112 bool isBackboneAtom(const Atom* atom);
113
114 FresnoTypes* receptor_fresno_types_;
115 FresnoTypes* ligand_fresno_types_;
116 };
117} // namespace BALL
118
119#endif // BALL_SCORING_COMPONENTS_BURIEDPOLAR_H
Definition: constants.h:13
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
BuriedPolar(const BuriedPolar &bp)
void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
double updateScore()
virtual ~BuriedPolar()
BuriedPolar(ScoringFunction &sf)
static const char * BP_R1_OFFSET
Definition: buriedPolar.h:27
static const char * BP_R2_OFFSET
Definition: buriedPolar.h:28
static const char * VERBOSITY
Definition: buriedPolar.h:29
static const float BP_R1_OFFSET
Definition: buriedPolar.h:36
static const Size VERBOSITY
Definition: buriedPolar.h:38
static const float BP_R2_OFFSET
Definition: buriedPolar.h:37
#define BALL_EXPORT
Definition: COMMON/global.h:50