BALL 1.5.0
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pierottiCavFreeEnergyProcessor.h
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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
20#endif
21
22namespace 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
160 bool operator == (const PierottiCavFreeEnergyProcessor& proc) const;
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
PierottiCavFreeEnergyProcessor(const PierottiCavFreeEnergyProcessor &proc)
#define BALL_EXPORT