BALL  1.5.0
pierottiCavFreeEnergyProcessor.h
Go to the documentation of this file.
1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 // $Id: pierottiCavFreeEnergyProcessor.h,v 1.17 2005/12/23 17:02:00 amoll Exp $
5 //
6 
7 #ifndef BALL_SOLVATION_PIEROTTICAVFREEENERGYPROCESSOR_H
8 #define BALL_SOLVATION_PIEROTTICAVFREEENERGYPROCESSOR_H
9 
10 #ifndef BALL_COMMON_H
11 # include <BALL/common.h>
12 #endif
13 
14 #ifndef BALL_ENERGY_ENERGYPROCESSOR_H
16 #endif
17 
18 #ifndef BALL_DATATYPE_OPTIONS_H
19 # include <BALL/DATATYPE/options.h>
20 #endif
21 
22 namespace BALL
23 {
33  : public EnergyProcessor
34  {
35 
36  public:
37 
42  struct Option
43  {
49  static const char* VERBOSITY;
50 
57  static const char* SOLVENT_NUMBER_DENSITY;
58 
66  static const char* PRESSURE;
67 
74  static const char* ABSOLUTE_TEMPERATURE;
75 
83  static const char* PROBE_RADIUS;
84  };
85 
90  struct Default
91  {
95  static const int VERBOSITY;
96 
102  static const float SOLVENT_NUMBER_DENSITY;
103 
108  static const float PRESSURE;
109 
114  static const float ABSOLUTE_TEMPERATURE;
115 
121  static const float PROBE_RADIUS;
122  };
123 
127 
131 
135 
139 
141 
144 
148 
151  virtual void clear();
152 
154 
157 
161 
163 
166 
169  virtual bool finish();
170 
172 
175 
179 
181 
182  private:
183 
184  void setDefaultOptions();
185 
186  };
187 
188 }
189 
190 #endif // BALL_SOLVATION_PIEROTTICAVFREEENERGYPROCESSOR_H
BALL::PierottiCavFreeEnergyProcessor::Option::PROBE_RADIUS
static const char * PROBE_RADIUS
Definition: pierottiCavFreeEnergyProcessor.h:83
BALL::PierottiCavFreeEnergyProcessor
Definition: pierottiCavFreeEnergyProcessor.h:34
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::PierottiCavFreeEnergyProcessor::~PierottiCavFreeEnergyProcessor
virtual ~PierottiCavFreeEnergyProcessor()
energyProcessor.h
BALL::Options
Definition: options.h:48
BALL::PierottiCavFreeEnergyProcessor::finish
virtual bool finish()
BALL::PierottiCavFreeEnergyProcessor::Option::ABSOLUTE_TEMPERATURE
static const char * ABSOLUTE_TEMPERATURE
Definition: pierottiCavFreeEnergyProcessor.h:74
BALL::PierottiCavFreeEnergyProcessor::Default::VERBOSITY
static const int VERBOSITY
Definition: pierottiCavFreeEnergyProcessor.h:95
BALL::PierottiCavFreeEnergyProcessor::Option::SOLVENT_NUMBER_DENSITY
static const char * SOLVENT_NUMBER_DENSITY
Definition: pierottiCavFreeEnergyProcessor.h:57
BALL::PierottiCavFreeEnergyProcessor::Default::ABSOLUTE_TEMPERATURE
static const float ABSOLUTE_TEMPERATURE
Definition: pierottiCavFreeEnergyProcessor.h:114
BALL::PierottiCavFreeEnergyProcessor::Default::PROBE_RADIUS
static const float PROBE_RADIUS
Definition: pierottiCavFreeEnergyProcessor.h:121
BALL
Definition: constants.h:13
options.h
BALL::PierottiCavFreeEnergyProcessor::options
Options options
Definition: pierottiCavFreeEnergyProcessor.h:178
BALL::PierottiCavFreeEnergyProcessor::PierottiCavFreeEnergyProcessor
PierottiCavFreeEnergyProcessor()
BALL::PierottiCavFreeEnergyProcessor::Default
Definition: pierottiCavFreeEnergyProcessor.h:91
BALL::PierottiCavFreeEnergyProcessor::Option::VERBOSITY
static const char * VERBOSITY
Definition: pierottiCavFreeEnergyProcessor.h:49
BALL::EnergyProcessor
Definition: energyProcessor.h:32
BALL::PierottiCavFreeEnergyProcessor::Option::PRESSURE
static const char * PRESSURE
Definition: pierottiCavFreeEnergyProcessor.h:66
BALL::PierottiCavFreeEnergyProcessor::clear
virtual void clear()
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
common.h
BALL::PierottiCavFreeEnergyProcessor::Default::SOLVENT_NUMBER_DENSITY
static const float SOLVENT_NUMBER_DENSITY
Definition: pierottiCavFreeEnergyProcessor.h:102
BALL::PierottiCavFreeEnergyProcessor::Default::PRESSURE
static const float PRESSURE
Definition: pierottiCavFreeEnergyProcessor.h:108
BALL::PierottiCavFreeEnergyProcessor::Option
Definition: pierottiCavFreeEnergyProcessor.h:43
BALL::PierottiCavFreeEnergyProcessor::PierottiCavFreeEnergyProcessor
PierottiCavFreeEnergyProcessor(const PierottiCavFreeEnergyProcessor &proc)