BALL  1.5.0
electrostaticPotentialCalculator.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 // $Id: electrostaticPotentialCalculator.h,v 1.10 2005/12/23 17:01:59 amoll Exp $
5 //
6 
7 #ifndef BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
8 #define BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
9 
10 #ifndef BALL_KERNEL_SYSTEM_H
11  # include <BALL/KERNEL/system.h>
12 #endif
13 
14 #ifndef BALL_DATATYPE_OPTIONS_H
15  # include <BALL/DATATYPE/options.h>
16 #endif
17 
18 #ifndef BALL_STRUCTURE_DEFAULTPROCESSORS_H
20 #endif
21 
22 namespace BALL
23 {
24  class FragmentDB;
25 
34  {
36 
37  public:
38 
43  struct Option
44  {
47  static const char* LOCALITY;
48  };
49 
52  struct Default
53  {
57  static const bool LOCALITY;
58  };
59 
63 
67  ;
68 
72  ;
73 
77  ;
78 
80 
83 
88  void apply(System &S);
89 
92  ;
93 
95  const FragmentDB* getFragmentDB() const
96  ;
97 
99 
102 
105  float operator() (const Vector3& pos)
106  ;
107 
109 
112 
116 
118 
120  //_@{
121  protected:
122 
124 
126 
128 
130  //_@}
131  };
132 }
133 
134 
135 #endif // BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::Options
Definition: options.h:48
defaultProcessors.h
BALL::ElectrostaticPotentialCalculator::Default::LOCALITY
static const bool LOCALITY
Definition: electrostaticPotentialCalculator.h:57
BALL::System
Definition: KERNEL/system.h:40
BALL::ElectrostaticPotentialCalculator::setFragmentDB
void setFragmentDB(const FragmentDB *db)
BALL::ElectrostaticPotentialCalculator::getFragmentDB
const FragmentDB * getFragmentDB() const
db
db
Definition: GAFFTypeProcessor.h:74
BALL::ElectrostaticPotentialCalculator::options
Options options
Definition: electrostaticPotentialCalculator.h:115
BALL::AssignRadiusProcessor
Definition: defaultProcessors.h:64
BALL::ElectrostaticPotentialCalculator::ElectrostaticPotentialCalculator
ElectrostaticPotentialCalculator(const ElectrostaticPotentialCalculator &epc)
BALL
Definition: constants.h:13
options.h
BALL::ElectrostaticPotentialCalculator::Option
Definition: electrostaticPotentialCalculator.h:44
BALL::TVector3< float >
BALL::ElectrostaticPotentialCalculator::Option::LOCALITY
static const char * LOCALITY
Definition: electrostaticPotentialCalculator.h:47
BALL::FragmentDB
Definition: fragmentDB.h:45
BALL::AssignChargeProcessor
Definition: defaultProcessors.h:146
BALL::ElectrostaticPotentialCalculator::mySys_
System mySys_
Definition: electrostaticPotentialCalculator.h:123
BALL::ElectrostaticPotentialCalculator::frag_db_
FragmentDB * frag_db_
Definition: electrostaticPotentialCalculator.h:125
BALL::ElectrostaticPotentialCalculator::radii_
AssignRadiusProcessor radii_
Definition: electrostaticPotentialCalculator.h:127
system.h
BALL::ElectrostaticPotentialCalculator::charges_
AssignChargeProcessor charges_
Definition: electrostaticPotentialCalculator.h:129
BALL_CREATE
#define BALL_CREATE(name)
Definition: create.h:62
BALL::ElectrostaticPotentialCalculator::Default
Definition: electrostaticPotentialCalculator.h:53
BALL::ElectrostaticPotentialCalculator::apply
void apply(System &S)
BALL::ElectrostaticPotentialCalculator::~ElectrostaticPotentialCalculator
virtual ~ElectrostaticPotentialCalculator()
BALL::ElectrostaticPotentialCalculator::ElectrostaticPotentialCalculator
ElectrostaticPotentialCalculator()
BALL::ElectrostaticPotentialCalculator
Definition: electrostaticPotentialCalculator.h:34