BALL
1.5.0
include
BALL
SOLVATION
solventParameter.h
Go to the documentation of this file.
1
// -*- Mode: C++; tab-width: 2; -*-
2
// vi: set ts=2:
3
//
4
// $Id: solventParameter.h,v 1.17 2005/12/23 17:02:00 amoll Exp $
5
//
6
7
#ifndef BALL_SOLVATION_SOLVENTPARAMETER_H
8
#define BALL_SOLVATION_SOLVENTPARAMETER_H
9
10
#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
11
# include <
BALL/SOLVATION/solventDescriptor.h
>
12
#endif
13
14
#ifndef BALL_FORMAT_PARAMETERS_H
15
# include <
BALL/FORMAT/parameters.h
>
16
#endif
17
18
#ifndef BALL_FORMAT_PARAMETERSECTION_H
19
# include <
BALL/FORMAT/parameterSection.h
>
20
#endif
21
22
#ifndef BALL_MOLMEC_PARAMETER_FORCEFIELDPARAMETERS_H
23
# include <
BALL/MOLMEC/PARAMETER/forceFieldParameters.h
>
24
#endif
25
26
namespace
BALL
27
{
33
class
BALL_EXPORT
SolventParameter
34
:
public
ParameterSection
35
{
36
37
public
:
38
39
BALL_CREATE
(
SolventParameter
)
40
41
44
47
SolventParameter
();
48
49
//SolventParameter(Parameters& parameters);
50
53
SolventParameter
(
const
SolventParameter
& param);
54
57
SolventParameter
(
const
AtomTypes
& atom_types);
58
60
virtual
~
SolventParameter
();
61
63
66
69
const
SolventParameter
& operator = (
const
SolventParameter
& param);
70
73
virtual
void
clear();
74
76
79
82
const
SolventDescriptor
& getSolventDescriptor()
const
;
83
87
SolventDescriptor
& getSolventDescriptor();
88
91
const
String
& getSolventName()
const
;
92
93
96
const
float
& getSolventDensity()
const
;
97
100
const
std::vector<SolventAtomDescriptor>& getSolventDescription()
const
;
101
103
106
109
bool
operator ==
(
const
SolventParameter
& param)
const
;
110
112
115
virtual
bool
extractSection(
Parameters
& parameters,
const
String
& section_name);
116
117
118
protected
:
119
120
/*_ The name of the solvent description freom the INI file
121
*/
122
String
name_
;
123
124
/*_ The density of the solvent description freom the INI file
125
*/
126
float
number_density_
;
127
128
/*_ The atoms of the solvent description freom the INI file
129
*/
130
std::vector<SolventAtomDescriptor>
solvent_atoms_
;
131
132
/*_ The solvent descriptor to be created
133
*/
134
SolventDescriptor
solvent_descriptor_
;
135
136
/*_
137
*/
138
AtomTypes
atom_types_
;
139
140
};
141
}
// namespace BALL
142
143
#endif // BALL_SOLVATION_SOLVENTPARAMETER_H
forceFieldParameters.h
BALL::SolventParameter::number_density_
float number_density_
Definition:
solventParameter.h:126
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::SolventParameter::name_
String name_
Definition:
solventParameter.h:122
parameterSection.h
BALL::SolventParameter::solvent_atoms_
std::vector< SolventAtomDescriptor > solvent_atoms_
Definition:
solventParameter.h:130
BALL::SolventDescriptor
Definition:
solventDescriptor.h:62
BALL
Definition:
constants.h:12
BALL::String
Definition:
string.h:56
BALL::ParameterSection
Definition:
parameterSection.h:39
BALL::SolventParameter
Definition:
solventParameter.h:33
BALL::Parameters
Definition:
parameters.h:24
solventDescriptor.h
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
BALL::AtomTypes
Definition:
atomTypes.h:28
BALL::SolventParameter::atom_types_
AtomTypes atom_types_
Definition:
solventParameter.h:138
BALL::SolventParameter::solvent_descriptor_
SolventDescriptor solvent_descriptor_
Definition:
solventParameter.h:134
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
parameters.h
Generated by
1.8.16