BALL 1.5.0
reissCavFreeEnergyProcessor.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: reissCavFreeEnergyProcessor.h,v 1.18 2005/12/23 17:02:00 amoll Exp $
5//
6
7#ifndef BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_H
8#define BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_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{
34 : public EnergyProcessor
35 {
36
37 public:
38
43 struct Option
44 {
50 static const char* VERBOSITY;
51
58 static const char* SOLVENT_NUMBER_DENSITY;
59
67 static const char* PRESSURE;
68
75 static const char* ABSOLUTE_TEMPERATURE;
76
84 static const char* PROBE_RADIUS;
85 };
86
91 struct Default
92 {
96 static const int VERBOSITY;
97
103 static const float SOLVENT_NUMBER_DENSITY;
104
109 static const float PRESSURE;
110
115 static const float ABSOLUTE_TEMPERATURE;
116
122 static const float PROBE_RADIUS;
123 };
124
125
129
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141
143
146
150 (const ReissCavFreeEnergyProcessor& proc);
151
154 virtual void clear();
155
157
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166
169
172 virtual bool finish();
173
175
178
182
184
185 private:
186
187 void setDefaultOptions();
188
189 };
190
191}
192
193#endif // BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_H
Definition: constants.h:13
BALL_EXPORT bool operator==(const String &s1, const String &s2)
ReissCavFreeEnergyProcessor(const ReissCavFreeEnergyProcessor &proc)
#define BALL_EXPORT
Definition: COMMON/global.h:50