BALL 1.5.0
slickScore.h
Go to the documentation of this file.
1// $Id: slickScore.h,v 1.2 2006/05/21 18:15:29 anker Exp $
2
3#ifndef BALL_SCORING_FUNCTIONS_SLICKSCORE_H
4#define BALL_SCORING_FUNCTIONS_SLICKSCORE_H
5
6#ifndef BALL_COMMON_H
7# include <BALL/common.h>
8#endif
9
10#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
12#endif
13
14#ifndef BALL_KERNEL_SYSTEM_H
15# include <BALL/KERNEL/system.h>
16#endif
17
18#ifndef BALL_DATATYPE_HASHMAP_H
20#endif
21
22namespace BALL
23{
28 {
29 public:
30
34
37 struct Option
38 {
41 static const char* CONST;
42
45 static const char* CHPI;
46
49 static const char* HB;
50
53 static const char* VDW;
54
57 static const char* POLAR;
58
59 };
60
61
64 struct Default
65 {
66
69 static const float CONST;
70
73 static const float CHPI;
74
77 static const float HB;
78
81 static const float VDW;
82
85 static const float POLAR;
86
87 };
88
89
90
92
95
97
98
101 ;
102
105 SLICKScore(Molecule& protein, Molecule& ligand,
106 Options& options)
107 ;
108
111 SLICKScore(const SLICKScore& slick)
112 ;
113
116 virtual ~SLICKScore()
117 ;
118
120
123
126 const SLICKScore& operator = (const SLICKScore& slick)
127 ;
128
131 virtual void clear()
132 ;
133
135
138
142 bool setup();
143
145
148
151 double getVDWScore() const
152 ;
153
156 double getCHPIScore() const
157 ;
158
161 double getPolarSolvationScore() const
162 ;
163
166 double getNonpolarSolvationScore() const
167 ;
168
171 double getHydrogenBondScore() const
172 ;
174
175
176 private:
177
178 /*_
179 */
180 void registerComponents_()
181 ;
182
183 };
184
185} // namespace BALL
186
187#endif // BALL_SCORING_FUNCTIONS_SLICKSCORE_H
#define BALL_CREATE(name)
Definition: create.h:62
Definition: constants.h:13
static const char * CHPI
Definition: slickScore.h:45
static const char * VDW
Definition: slickScore.h:53
static const char * CONST
Definition: slickScore.h:41
static const char * HB
Definition: slickScore.h:49
static const char * POLAR
Definition: slickScore.h:57
static const float POLAR
Definition: slickScore.h:85
static const float CONST
Definition: slickScore.h:69
static const float HB
Definition: slickScore.h:77
static const float VDW
Definition: slickScore.h:81
static const float CHPI
Definition: slickScore.h:73
#define BALL_EXPORT
Definition: COMMON/global.h:50