BALL 1.5.0
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slickEnergy.h
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1// $Id: slickEnergy.h,v 1.4 2006/05/21 18:15:28 anker Exp $
2
3#ifndef BALL_SCORING_FUNCTIONS_SLICKENERGY_H
4#define BALL_SCORING_FUNCTIONS_SLICKENERGY_H
5
6#ifndef BALL_COMMON_H
7# include <BALL/common.h>
8#endif
9
10#ifndef BALL_MOLMEC_COMMON_SCORING_FUNCTION_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:
33
36 struct Option
37 {
40 static const char* CONST;
41
44 static const char* CHPI;
45
48 static const char* HB;
49
52 static const char* VDW;
53
56 static const char* NONPOLAR;
57
60 static const char* POLAR;
61
62 };
63
64
67 struct Default
68 {
71 static const float CONST;
72
75 static const float CHPI;
76
79 static const float HB;
80
83 static const float VDW;
84
87 static const float NONPOLAR;
88
91 static const float POLAR;
92
93 };
94
95
96
98
101
103
104
107
111 SLICKEnergy(Molecule& protein, Molecule& ligand);
112
115 SLICKEnergy(Molecule& protein, Molecule& ligand,
116 Options& options);
117
121
124 virtual ~SLICKEnergy();
125
127
130
133 const SLICKEnergy& operator = (const SLICKEnergy& slick);
134
137 virtual void clear();
138
140
143
147 bool setup();
148
150
153
156 double getCHPIScore() const;
157
160 double getHydrogenBondScore() const;
161
164 double getVDWScore() const;
165
168 double getPolarSolvationScore() const;
169
172 double getNonpolarSolvationScore() const;
174
175 private:
179 void registerComponents_();
180 };
181
182} // namespace BALL
183
184#endif // BALL_SCORING_FUNCTIONS_SLICKENERGY_H
#define BALL_CREATE(name)
Definition create.h:62
static const char * CHPI
Definition slickEnergy.h:44
static const char * HB
Definition slickEnergy.h:48
static const char * POLAR
Definition slickEnergy.h:60
static const char * CONST
Definition slickEnergy.h:40
static const char * VDW
Definition slickEnergy.h:52
static const char * NONPOLAR
Definition slickEnergy.h:56
static const float CHPI
Definition slickEnergy.h:75
static const float POLAR
Definition slickEnergy.h:91
static const float CONST
Definition slickEnergy.h:71
static const float NONPOLAR
Definition slickEnergy.h:87
static const float HB
Definition slickEnergy.h:79
static const float VDW
Definition slickEnergy.h:83
#define BALL_EXPORT