BALL 1.5.0
pair6_12InteractionEnergyProcessor.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: pair6_12InteractionEnergyProcessor.h,v 1.22 2005/12/23 17:01:59 amoll Exp $
5//
6
7#ifndef BALL_SOLVATION_PAIR6_12INTERACTIONENERGYPROCESSOR_H
8#define BALL_SOLVATION_PAIR6_12INTERACTIONENERGYPROCESSOR_H
9
10#ifndef BALL_COMMON_H
11# include <BALL/common.h>
12#endif
13
14#ifndef BALL_DATATYPE_OPTIONS_H
16#endif
17
18#ifndef BALL_MATHS_SURFACE_H
19# include <BALL/MATHS/surface.h>
20#endif
21
22#ifndef BALL_ENERGY_ENERGYPROCESSOR_H
24#endif
25
26#ifndef BALL_STRUCTURE_RDFPARAMETER_H
28#endif
29
30#ifndef BALL_SOLVATION_PAIR6_12RDFINTEGRATOR_H
32#endif
33
34#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
36#endif
37
38namespace BALL
39{
49 : public EnergyProcessor
50 {
51
52 public:
53
54 // ?????: Doku.
56 {
57 SURFACE__UNKNOWN = 0,
58 SURFACE__SAS = 1,
59 SURFACE__SES = 2,
60 SURFACE__EXTERNAL = 3
61 };
62
68 {
69
75 static const char* VERBOSITY;
76
83 static const char* USE_RDF;
84
91 static const char* RDF_FILENAME;
92
99 static const char* SOLVENT_FILENAME;
100
107 static const char* LJ_FILENAME;
108
115 static const char* SOLVENT_NUMBER_DENSITY;
116
121 static const char* SURFACE_TYPE;
122
127 static const char* SURFACE_FILENAME;
128
129 };
130
136 {
140 static const Size VERBOSITY;
141
146 static const bool USE_RDF;
147 static const char* RDF_FILENAME;
148 static const char* SOLVENT_FILENAME;
149 static const char* LJ_FILENAME;
150
156 static const float SOLVENT_NUMBER_DENSITY;
157
161 static const Size SURFACE_TYPE;
162
166 static const char* SURFACE_FILENAME;
167
168 };
169
173
177 ;
178
184 ;
185
193 const RDFParameter& rdf_param,
194 const Pair6_12RDFIntegrator& rdf_integrator)
195 ;
196
200
202
205
210
215
219 void setRDFParameters(const RDFParameter& rdf_parameter) ;
220
225
229 void setRDFIntegrator(const Pair6_12RDFIntegrator& integrator) ;
230
235
237
240
245
248 virtual void clear() ;
249
251
254
256 virtual bool finish();
257
259
262
266
268
271
275 const ;
276
278
279 protected:
280
281 /*_ solvent description, to be read from an INIFile
282 */
284
285 /*_ the rdf description, also from an INIFile
286 */
288
289 /*_ This is the tool to perform integrations with embedded RDf information
290 */
292
293
294 private:
295
296 void getExternalSurface_(std::vector<std::pair<Vector3, Surface> >& surface_map,
297 const char* surface_file) ;
298 };
299
300} // namespace BALL
301
302#endif // BALL__PAIR6_12INTERACTIONENERGYPROCESSOR_H
Definition: constants.h:13
BALL_EXPORT bool operator==(const String &s1, const String &s2)
void setSolventDescriptor(const SolventDescriptor &solvent)
const RDFParameter & getRDFParameter() const
Pair6_12InteractionEnergyProcessor(const SolventDescriptor &solvent, const RDFParameter &rdf_param, const Pair6_12RDFIntegrator &rdf_integrator)
Pair6_12InteractionEnergyProcessor(const Pair6_12InteractionEnergyProcessor &proc)
const Pair6_12RDFIntegrator & getRDFIntegrator() const
void setRDFIntegrator(const Pair6_12RDFIntegrator &integrator)
const SolventDescriptor & getSolventDescriptor() const
void setRDFParameters(const RDFParameter &rdf_parameter)
#define BALL_EXPORT
Definition: COMMON/global.h:50