BALL  1.5.0
PCMCavFreeEnergyProcessor.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 // $Id: PCMCavFreeEnergyProcessor.h,v 1.18 2005/12/23 17:01:59 amoll Exp $
5 //
6 
7 #ifndef BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_H
8 #define BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_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 
43  {
49  static const char* VERBOSITY;
50 
57  static const char* SOLVENT_NUMBER_DENSITY;
58 
65  static const char* ABSOLUTE_TEMPERATURE;
66 
74  static const char* PROBE_RADIUS;
75  };
76 
82  {
86  static const int VERBOSITY;
87 
93  static const float SOLVENT_NUMBER_DENSITY;
94 
99  static const float ABSOLUTE_TEMPERATURE;
100 
106  static const float PROBE_RADIUS;
107  };
108 
112 
116 
120 
124 
126 
129 
132  const PCMCavFreeEnergyProcessor& operator = (const PCMCavFreeEnergyProcessor& proc);
133 
136  virtual void clear();
137 
139 
142 
145  bool operator == (const PCMCavFreeEnergyProcessor& proc) const;
146 
148 
151 
154  virtual bool finish();
155 
157 
160 
164 
166 
167  };
168 
169 }
170 
171 #endif // BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_H
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::PCMCavFreeEnergyProcessor::finish
virtual bool finish()
energyProcessor.h
BALL::PCMCavFreeEnergyProcessor::Option::ABSOLUTE_TEMPERATURE
static const char * ABSOLUTE_TEMPERATURE
Definition: PCMCavFreeEnergyProcessor.h:65
BALL::Options
Definition: options.h:48
BALL::PCMCavFreeEnergyProcessor::Option::SOLVENT_NUMBER_DENSITY
static const char * SOLVENT_NUMBER_DENSITY
Definition: PCMCavFreeEnergyProcessor.h:57
BALL::PCMCavFreeEnergyProcessor::Default::ABSOLUTE_TEMPERATURE
static const float ABSOLUTE_TEMPERATURE
Definition: PCMCavFreeEnergyProcessor.h:99
BALL::PCMCavFreeEnergyProcessor::~PCMCavFreeEnergyProcessor
virtual ~PCMCavFreeEnergyProcessor()
BALL::PCMCavFreeEnergyProcessor::Option
Definition: PCMCavFreeEnergyProcessor.h:43
BALL
Definition: constants.h:13
BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor
PCMCavFreeEnergyProcessor()
BALL::PCMCavFreeEnergyProcessor::clear
virtual void clear()
options.h
BALL::PCMCavFreeEnergyProcessor::Option::PROBE_RADIUS
static const char * PROBE_RADIUS
Definition: PCMCavFreeEnergyProcessor.h:74
BALL::PCMCavFreeEnergyProcessor::Default
Definition: PCMCavFreeEnergyProcessor.h:82
BALL::EnergyProcessor
Definition: energyProcessor.h:32
BALL::PCMCavFreeEnergyProcessor::Default::PROBE_RADIUS
static const float PROBE_RADIUS
Definition: PCMCavFreeEnergyProcessor.h:106
BALL::PCMCavFreeEnergyProcessor::options
Options options
Definition: PCMCavFreeEnergyProcessor.h:163
BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor
PCMCavFreeEnergyProcessor(const PCMCavFreeEnergyProcessor &proc)
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
common.h
BALL::PCMCavFreeEnergyProcessor::Default::SOLVENT_NUMBER_DENSITY
static const float SOLVENT_NUMBER_DENSITY
Definition: PCMCavFreeEnergyProcessor.h:93
BALL::PCMCavFreeEnergyProcessor::Default::VERBOSITY
static const int VERBOSITY
Definition: PCMCavFreeEnergyProcessor.h:86
BALL::PCMCavFreeEnergyProcessor
Definition: PCMCavFreeEnergyProcessor.h:34
BALL::PCMCavFreeEnergyProcessor::Option::VERBOSITY
static const char * VERBOSITY
Definition: PCMCavFreeEnergyProcessor.h:49