BALL  1.5.0
pairExpInteractionEnergyProcessor.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 // $Id: pairExpInteractionEnergyProcessor.h,v 1.20 2005/12/23 17:02:00 amoll Exp $
5 //
6 
7 #ifndef BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H
8 #define BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H
9 
10 #ifndef BALL_COMMON_H
11 # include <BALL/common.h>
12 #endif
13 
14 #ifndef BALL_DATATYPE_OPTIONS_H
15 # include <BALL/DATATYPE/options.h>
16 #endif
17 
18 #ifndef BALL_KERNEL_ATOM_H
19 # include <BALL/KERNEL/atom.h>
20 #endif
21 
22 #ifndef BALL_MATHS_SURFACE_H
23 # include <BALL/MATHS/surface.h>
24 #endif
25 
26 #ifndef BALL_ENERGY_ENERGYPROCESSOR_H
28 #endif
29 
30 #ifndef BALL_STRUCTURE_RDFPARAMETER_H
32 #endif
33 
34 #ifndef BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H
36 #endif
37 
38 #ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
40 #endif
41 
42 // ?????: The constants alpha, C1 and C2 i.e. the K_ij have to be
43 // embedded in a senseful way.
44 
45 namespace BALL
46 {
55  : public EnergyProcessor
56  {
57 
58  public:
59 
61 
62  // ?????: Doku.
64  {
66  SURFACE__UNKNOWN = 0,
68  SURFACE__SAS = 1,
70  SURFACE__SES = 2,
72  SURFACE__EXTERNAL = 3
73  };
74 
80  {
81 
87  static const char* VERBOSITY;
88 
97  static const char* ALPHA;
98  static const char* C1;
99  static const char* C2;
100 
101  static const char* CLAVERIE_FILENAME;
102 
109  static const char* USE_RDF;
110 
117  static const char* RDF_FILENAME;
118 
125  static const char* SOLVENT_FILENAME;
126 
131  static const char* SURFACE_TYPE;
132 
137  static const char* SURFACE_FILENAME;
138 
139  };
140 
146  {
150  static const Size VERBOSITY;
151 
157  static const double ALPHA;
158  static const double C1;
159  static const double C2;
160 
161  static const char* CLAVERIE_FILENAME;
162 
168  static const bool USE_RDF;
169  static const char* RDF_FILENAME;
170  static const char* SOLVENT_FILENAME;
171 
175  static const Size SURFACE_TYPE;
176 
180  static const char* SURFACE_FILENAME;
181 
182  };
183 
187 
191 
196 
200 
202 
205 
208  const PairExpInteractionEnergyProcessor& operator =
209  (const PairExpInteractionEnergyProcessor& proc);
210 
213  virtual void clear();
214 
216 
219 
222  virtual bool finish();
223 
225 
228 
232 
234 
235  protected:
236 
237  /*_ Alpha constant from the Kitaygorodski Potential
238  */
239  double alpha_;
240 
241  /*_ Repulsion constant from the Kitaygorodski Potential
242  */
243  double C1_;
244 
245  /*_ Dispersion constant from the Kitaygorodski Potential
246  */
247  double C2_;
248 
249  /*_ The solvent description
250  */
252 
253  /*_ The helper class for reading rdf descriptions from an INIFile
254  */
256 
257  // PairExpRDFIntegrator rdf_integrator_;
258 
259 
260  private:
261 
262  void computeClaverieParameters(Atom::Type solvent_type,
263  Atom::Type solute_type, std::pair<float, float>& parameters);
264  void getExternalSurface_(
265  std::vector< std::pair<Vector3, Surface> >& surface_map,
266  const char* surface_file);
267 
268  };
269 
270 } // namespace BALL
271 
272 #endif // BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H
BALL::PairExpInteractionEnergyProcessor::Option
Definition: pairExpInteractionEnergyProcessor.h:79
BALL::PairExpInteractionEnergyProcessor::options
Options options
Definition: pairExpInteractionEnergyProcessor.h:231
BALL::PairExpInteractionEnergyProcessor::Default::USE_RDF
static const bool USE_RDF
Definition: pairExpInteractionEnergyProcessor.h:168
BALL::SolventDescriptor
Definition: solventDescriptor.h:62
BALL::PairExpInteractionEnergyProcessor::SurfaceType
SurfaceType
Definition: pairExpInteractionEnergyProcessor.h:63
energyProcessor.h
RDFParameter.h
BALL::Options
Definition: options.h:46
BALL::PairExpInteractionEnergyProcessor::Option::SURFACE_TYPE
static const char * SURFACE_TYPE
Definition: pairExpInteractionEnergyProcessor.h:131
BALL::PairExpInteractionEnergyProcessor::Option::ALPHA
static const char * ALPHA
Definition: pairExpInteractionEnergyProcessor.h:97
BALL::PairExpInteractionEnergyProcessor::Default::SURFACE_TYPE
static const Size SURFACE_TYPE
Definition: pairExpInteractionEnergyProcessor.h:175
BALL::PairExpInteractionEnergyProcessor::C2_
double C2_
Definition: pairExpInteractionEnergyProcessor.h:247
BALL::PairExpInteractionEnergyProcessor::Option::C2
static const char * C2
Definition: pairExpInteractionEnergyProcessor.h:99
BALL::PairExpInteractionEnergyProcessor::alpha_
double alpha_
Definition: pairExpInteractionEnergyProcessor.h:239
BALL::RDFParameter
Definition: RDFParameter.h:31
BALL::PairExpInteractionEnergyProcessor::Option::SURFACE_FILENAME
static const char * SURFACE_FILENAME
Definition: pairExpInteractionEnergyProcessor.h:137
BALL::PairExpInteractionEnergyProcessor::Option::RDF_FILENAME
static const char * RDF_FILENAME
Definition: pairExpInteractionEnergyProcessor.h:117
BALL::PairExpInteractionEnergyProcessor
Definition: pairExpInteractionEnergyProcessor.h:54
BALL::PairExpInteractionEnergyProcessor::Option::USE_RDF
static const char * USE_RDF
Definition: pairExpInteractionEnergyProcessor.h:109
BALL
Definition: constants.h:12
BALL::PairExpInteractionEnergyProcessor::Default::SURFACE_FILENAME
static const char * SURFACE_FILENAME
Definition: pairExpInteractionEnergyProcessor.h:180
BALL::PairExpInteractionEnergyProcessor::Default
Definition: pairExpInteractionEnergyProcessor.h:145
BALL::PairExpInteractionEnergyProcessor::Option::SOLVENT_FILENAME
static const char * SOLVENT_FILENAME
Definition: pairExpInteractionEnergyProcessor.h:125
options.h
BALL::PairExpInteractionEnergyProcessor::rdf_parameter_
RDFParameter rdf_parameter_
Definition: pairExpInteractionEnergyProcessor.h:255
BALL_SIZE_TYPE
BALL::PairExpInteractionEnergyProcessor::Default::CLAVERIE_FILENAME
static const char * CLAVERIE_FILENAME
Definition: pairExpInteractionEnergyProcessor.h:161
BALL::PairExpInteractionEnergyProcessor::Default::SOLVENT_FILENAME
static const char * SOLVENT_FILENAME
Definition: pairExpInteractionEnergyProcessor.h:170
atom.h
BALL::EnergyProcessor
Definition: energyProcessor.h:30
BALL::PairExpInteractionEnergyProcessor::Option::VERBOSITY
static const char * VERBOSITY
Definition: pairExpInteractionEnergyProcessor.h:87
solventDescriptor.h
common.h
BALL::PairExpInteractionEnergyProcessor::solvent_
SolventDescriptor solvent_
Definition: pairExpInteractionEnergyProcessor.h:251
BALL::PairExpInteractionEnergyProcessor::C1_
double C1_
Definition: pairExpInteractionEnergyProcessor.h:243
BALL::PairExpInteractionEnergyProcessor::Default::C2
static const double C2
Definition: pairExpInteractionEnergyProcessor.h:159
BALL::PairExpInteractionEnergyProcessor::Default::RDF_FILENAME
static const char * RDF_FILENAME
Definition: pairExpInteractionEnergyProcessor.h:169
BALL::PairExpInteractionEnergyProcessor::Default::VERBOSITY
static const Size VERBOSITY
Definition: pairExpInteractionEnergyProcessor.h:150
BALL_CREATE
#define BALL_CREATE(name)
Definition: create.h:62
BALL::PairExpInteractionEnergyProcessor::Default::C1
static const double C1
Definition: pairExpInteractionEnergyProcessor.h:158
pairExpRDFIntegrator.h
BALL::PairExpInteractionEnergyProcessor::Option::CLAVERIE_FILENAME
static const char * CLAVERIE_FILENAME
Definition: pairExpInteractionEnergyProcessor.h:101
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::PairExpInteractionEnergyProcessor::Default::ALPHA
static const double ALPHA
Definition: pairExpInteractionEnergyProcessor.h:157
surface.h
BALL::Atom::Type
short Type
Definition: atom.h:103
BALL::PairExpInteractionEnergyProcessor::Option::C1
static const char * C1
Definition: pairExpInteractionEnergyProcessor.h:98