BALL  1.5.0
nonpolarSolvation.h
Go to the documentation of this file.
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 
12 namespace BALL
13 {
18  {
19  public:
20 
24  {
25 
29 
33 
37 
41 
44  CALCULATION__VDW_INTERACTION
45 
46  };
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
BALL::NonpolarSolvation::Default
Definition: nonpolarSolvation.h:112
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::NonpolarSolvation::Option::NONPOLAR_RADIUS_SCALING
static const char * NONPOLAR_RADIUS_SCALING
Definition: nonpolarSolvation.h:104
BALL::NonpolarSolvation::Default::UHLIG_CONSTANT
static const float UHLIG_CONSTANT
Definition: nonpolarSolvation.h:124
BALL::NonpolarSolvation::Option::SURFACE_TENSION
static const char * SURFACE_TENSION
Definition: nonpolarSolvation.h:60
BALL::NonpolarSolvation::Default::SOLVENT_NUMBER_DENSITY
static const float SOLVENT_NUMBER_DENSITY
Definition: nonpolarSolvation.h:128
PCMCavFreeEnergyProcessor.h
BALL::NonpolarSolvation::Option::LJ_PARAM_FILE
static const char * LJ_PARAM_FILE
Definition: nonpolarSolvation.h:88
BALL::NonpolarSolvation::Default::ATOM_TYPE_FILE
static const String ATOM_TYPE_FILE
Definition: nonpolarSolvation.h:152
BALL::NonpolarSolvation::Default::NONPOLAR_OVERWRITE_RADII
static const bool NONPOLAR_OVERWRITE_RADII
Definition: nonpolarSolvation.h:156
BALL::NonpolarSolvation::Option::ATOM_TYPE_FILE
static const char * ATOM_TYPE_FILE
Definition: nonpolarSolvation.h:92
BALL::NonpolarSolvation::Default::NONPOLAR_METHOD
static const Size NONPOLAR_METHOD
Definition: nonpolarSolvation.h:136
BALL::System
Definition: KERNEL/system.h:40
BALL::NonpolarSolvation::updateScore
virtual double updateScore()
BALL::NonpolarSolvation::setup
virtual bool setup()
uhligCavFreeEnergyProcessor.h
BALL::NonpolarSolvation::CALCULATION__UHLIG
@ CALCULATION__UHLIG
Definition: nonpolarSolvation.h:32
BALL::NonpolarSolvation::Default::SOLVENT_DESCRIPTOR_FILE
static const String SOLVENT_DESCRIPTOR_FILE
Definition: nonpolarSolvation.h:144
BALL::NonpolarSolvation::CALCULATION__NONE
@ CALCULATION__NONE
Definition: nonpolarSolvation.h:28
BALL::NonpolarSolvation::Option
Definition: nonpolarSolvation.h:52
BALL::UhligCavFreeEnergyProcessor
Definition: uhligCavFreeEnergyProcessor.h:32
BALL::NonpolarSolvation::Default::NONPOLAR_RADIUS_SCALING
static const float NONPOLAR_RADIUS_SCALING
Definition: nonpolarSolvation.h:164
BALL::String
Definition: string.h:57
BALL::NonpolarSolvation::Option::NONPOLAR_RADIUS_RULES
static const char * NONPOLAR_RADIUS_RULES
Definition: nonpolarSolvation.h:100
BALL::NonpolarSolvation::CALCULATION__VDW_SOLVENT
@ CALCULATION__VDW_SOLVENT
Definition: nonpolarSolvation.h:40
BALL
Definition: constants.h:13
BALL::NonpolarSolvation
Definition: nonpolarSolvation.h:18
BALL::NonpolarSolvation::Option::ABSOLUTE_TEMPERATURE
static const char * ABSOLUTE_TEMPERATURE
Definition: nonpolarSolvation.h:72
scoringComponent.h
BALL::NonpolarSolvation::CALCULATION__PCM
@ CALCULATION__PCM
Definition: nonpolarSolvation.h:36
BALL::NonpolarSolvation::Default::PROBE_RADIUS
static const float PROBE_RADIUS
Definition: nonpolarSolvation.h:116
BALL::NonpolarSolvation::CalculationMethod
CalculationMethod
Definition: nonpolarSolvation.h:24
BALL::NonpolarSolvation::Option::PROBE_RADIUS
static const char * PROBE_RADIUS
Definition: nonpolarSolvation.h:56
BALL::NonpolarSolvation::NonpolarSolvation
NonpolarSolvation(ScoringFunction &sf)
BALL::NonpolarSolvation::NonpolarSolvation
NonpolarSolvation(const NonpolarSolvation &fhb)
BALL::NonpolarSolvation::Option::SOLVENT_NUMBER_DENSITY
static const char * SOLVENT_NUMBER_DENSITY
Definition: nonpolarSolvation.h:68
BALL::NonpolarSolvation::Option::VERBOSITY
static const char * VERBOSITY
Definition: nonpolarSolvation.h:80
BALL::NonpolarSolvation::Default::ABSOLUTE_TEMPERATURE
static const float ABSOLUTE_TEMPERATURE
Definition: nonpolarSolvation.h:132
BALL_SIZE_TYPE
BALL::ScoringComponent
Definition: scoringComponent.h:21
BALL::NonpolarSolvation::NonpolarSolvation
NonpolarSolvation()
BALL::EnergyProcessor
Definition: energyProcessor.h:32
BALL::NonpolarSolvation::Option::SOLVENT_DESCRIPTOR_FILE
static const char * SOLVENT_DESCRIPTOR_FILE
Definition: nonpolarSolvation.h:84
BALL::NonpolarSolvation::~NonpolarSolvation
virtual ~NonpolarSolvation()
BALL::NonpolarSolvation::update
void update(const vector< std::pair< Atom *, Atom * > > &)
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
BALL::NonpolarSolvation::Option::UHLIG_CONSTANT
static const char * UHLIG_CONSTANT
Definition: nonpolarSolvation.h:64
BALL::NonpolarSolvation::Option::NONPOLAR_OVERWRITE_RADII
static const char * NONPOLAR_OVERWRITE_RADII
Definition: nonpolarSolvation.h:96
BALL::NonpolarSolvation::Default::LJ_PARAM_FILE
static const String LJ_PARAM_FILE
Definition: nonpolarSolvation.h:148
scoringFunction.h
BALL::NonpolarSolvation::Default::NONPOLAR_RADIUS_RULES
static const String NONPOLAR_RADIUS_RULES
Definition: nonpolarSolvation.h:160
BALL::Pair6_12InteractionEnergyProcessor
Definition: pair6_12InteractionEnergyProcessor.h:50
BALL::NonpolarSolvation::Default::SURFACE_TENSION
static const float SURFACE_TENSION
Definition: nonpolarSolvation.h:120
BALL::NonpolarSolvation::Default::VERBOSITY
static const Size VERBOSITY
Definition: nonpolarSolvation.h:140
BALL::PCMCavFreeEnergyProcessor
Definition: PCMCavFreeEnergyProcessor.h:34
BALL::NonpolarSolvation::Option::NONPOLAR_METHOD
static const char * NONPOLAR_METHOD
Definition: nonpolarSolvation.h:76
BALL::NonpolarSolvation::clear
virtual void clear()
pair6_12InteractionEnergyProcessor.h
BALL::ScoringFunction
Definition: scoringFunction.h:29