BALL 1.5.0
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nonpolarSolvation.h
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1// $Id: nonpolarSolvation.h,v 1.2 2006/05/21 17:33:47 anker Exp $
2
3#ifndef BALL_SCORING_COMPONENTS_NONPOLAR_H
4#define BALL_SCORING_COMPONENTS_NONPOLAR_H
5
11
12namespace BALL
13{
18 {
19 public:
20
47
48
52 {
53
56 static const char* PROBE_RADIUS;
57
60 static const char* SURFACE_TENSION;
61
64 static const char* UHLIG_CONSTANT;
65
68 static const char* SOLVENT_NUMBER_DENSITY;
69
72 static const char* ABSOLUTE_TEMPERATURE;
73
76 static const char* NONPOLAR_METHOD;
77
80 static const char* VERBOSITY;
81
84 static const char* SOLVENT_DESCRIPTOR_FILE;
85
88 static const char* LJ_PARAM_FILE;
89
92 static const char* ATOM_TYPE_FILE;
93
96 static const char* NONPOLAR_OVERWRITE_RADII;
97
100 static const char* NONPOLAR_RADIUS_RULES;
101
104 static const char* NONPOLAR_RADIUS_SCALING;
105
106 };
107
108
111 struct Default
112 {
113
116 static const float PROBE_RADIUS;
117
120 static const float SURFACE_TENSION;
121
124 static const float UHLIG_CONSTANT;
125
128 static const float SOLVENT_NUMBER_DENSITY;
129
132 static const float ABSOLUTE_TEMPERATURE;
133
136 static const Size NONPOLAR_METHOD;
137
140 static const Size VERBOSITY;
141
145
148 static const String LJ_PARAM_FILE;
149
152 static const String ATOM_TYPE_FILE;
153
156 static const bool NONPOLAR_OVERWRITE_RADII;
157
161
164 static const float NONPOLAR_RADIUS_SCALING;
165
166 };
167
168
172
176 ;
177
181 ;
182
186 ;
187
191 ;
192
194
197
200 const NonpolarSolvation& operator = (const NonpolarSolvation& fr)
201 ;
202
205 virtual void clear()
206 ;
207
209
212
213 bool operator == (const NonpolarSolvation& fr) const
214 ;
215
217
220
223 virtual bool setup()
224 ;
225
227
230
231 void update(const vector<std::pair<Atom*, Atom*> >& /* pair_vector */);
232
236 virtual double updateScore();
237
239
240 private:
241
242 /*_
243 */
244 System receptor_;
245
246 /*_
247 */
248 System ligand_;
249
250 /*_
251 */
252 System complex_;
253
254 /*_
255 */
256 EnergyProcessor* processor_;
257
258 /*_
259 */
260 Size verbosity_;
261
262 /*_
263 */
264 double factor_;
265
266 /*_
267 */
268 Size calculation_method_;
269
270 /*_
271 */
272 float probe_radius_;
273
274 /*_
275 */
276 float surface_tension_;
277
278 /*_
279 */
280 float constant_;
281
282 /*_
283 */
284 float solvent_number_density_;
285
286 /*_
287 */
288 float absolute_temperature_;
289
290 /*_
291 */
293
294 /*_
295 */
297
298 /*_
299 */
301
302 };
303
304} // namespace BALL
305
306#endif // BALL_SCORING_COMPONENTS_NONPOLAR_H
NonpolarSolvation(ScoringFunction &sf)
virtual double updateScore()
virtual void clear()
virtual bool setup()
void update(const vector< std::pair< Atom *, Atom * > > &)
NonpolarSolvation(const NonpolarSolvation &fhb)
static const char * SOLVENT_DESCRIPTOR_FILE
static const char * SOLVENT_NUMBER_DENSITY
static const char * ABSOLUTE_TEMPERATURE
static const char * NONPOLAR_OVERWRITE_RADII
static const char * NONPOLAR_RADIUS_SCALING
static const char * NONPOLAR_RADIUS_RULES
static const String NONPOLAR_RADIUS_RULES
static const String SOLVENT_DESCRIPTOR_FILE
#define BALL_EXPORT