BALL
1.5.0
include
BALL
SOLVATION
PCMCavFreeEnergyProcessor.h
Go to the documentation of this file.
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
15
# include <
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
{
32
class
BALL_EXPORT
PCMCavFreeEnergyProcessor
33
:
public
EnergyProcessor
34
{
35
36
public
:
37
42
struct
BALL_EXPORT
Option
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
81
struct
BALL_EXPORT
Default
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
115
PCMCavFreeEnergyProcessor
();
116
119
PCMCavFreeEnergyProcessor
(
const
PCMCavFreeEnergyProcessor
& proc);
120
123
virtual
~
PCMCavFreeEnergyProcessor
();
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
163
Options
options
;
164
166
167
};
168
169
}
170
171
#endif // BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_H
energyProcessor.h
BALL::PCMCavFreeEnergyProcessor::Option::ABSOLUTE_TEMPERATURE
static const char * ABSOLUTE_TEMPERATURE
Definition:
PCMCavFreeEnergyProcessor.h:65
BALL::Options
Definition:
options.h:46
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::Option
Definition:
PCMCavFreeEnergyProcessor.h:42
BALL
Definition:
constants.h:12
options.h
BALL::PCMCavFreeEnergyProcessor::Option::PROBE_RADIUS
static const char * PROBE_RADIUS
Definition:
PCMCavFreeEnergyProcessor.h:74
BALL::PCMCavFreeEnergyProcessor::Default
Definition:
PCMCavFreeEnergyProcessor.h:81
BALL::EnergyProcessor
Definition:
energyProcessor.h:30
BALL::PCMCavFreeEnergyProcessor::Default::PROBE_RADIUS
static const float PROBE_RADIUS
Definition:
PCMCavFreeEnergyProcessor.h:106
BALL::PCMCavFreeEnergyProcessor::options
Options options
Definition:
PCMCavFreeEnergyProcessor.h:163
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_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::PCMCavFreeEnergyProcessor
Definition:
PCMCavFreeEnergyProcessor.h:32
BALL::PCMCavFreeEnergyProcessor::Option::VERBOSITY
static const char * VERBOSITY
Definition:
PCMCavFreeEnergyProcessor.h:49
Generated by
1.8.17