BALL
1.5.0
Loading...
Searching...
No Matches
include
BALL
STRUCTURE
RDFParameter.h
Go to the documentation of this file.
1
// -*- Mode: C++; tab-width: 2; -*-
2
// vi: set ts=2:
3
//
4
5
#ifndef BALL_STRUCTURE_RDFPARAMETER_H
6
#define BALL_STRUCTURE_RDFPARAMETER_H
7
8
#ifndef BALL_KERNEL_ATOM_H
9
# include <
BALL/KERNEL/atom.h
>
10
#endif
11
12
#ifndef BALL_STRUCTURE_RADIALDISTRIBUTIONFUNCTION_H
13
# include <
BALL/STRUCTURE/radialDistributionFunction.h
>
14
#endif
15
16
#ifndef BALL_FORMAT_PARAMETERSECTION_H
17
# include <
BALL/FORMAT/parameterSection.h
>
18
#endif
19
20
#ifndef BALL_MOLMEC_PARAMETERS_FORCEFIELDPARAMETERS_H
21
# include <
BALL/MOLMEC/PARAMETER/forceFieldParameters.h
>
22
#endif
23
24
namespace
BALL
25
{
31
class
BALL_EXPORT
RDFParameter
32
:
public
ParameterSection
33
{
34
public
:
35
36
BALL_CREATE
(
RDFParameter
)
37
38
41
42
44
RDFParameter
()
45
;
46
50
RDFParameter
(const
RDFParameter
& rdf_parameter)
51
;
52
55
virtual ~
RDFParameter
()
56
;
57
59
62
67
const
RDFParameter
& operator = (const
RDFParameter
& rdf_parameter)
68
;
69
72
virtual
void
clear()
73
;
74
76
79
86
Position
getIndex(
Atom
::Type type_i,
Atom
::Type type_j) const
87
;
88
94
const
RadialDistributionFunction
& getRDF(
Atom
::Type type_i,
95
Atom
::Type type_j) const
96
;
97
103
const
RadialDistributionFunction
& getRDF(
Position
index) const
104
;
105
107
113
virtual
bool
extractSection(
ForceFieldParameters
& parameters,
114
const
String
& section_name)
115
;
116
120
128
bool
hasRDF(
Atom
::Type solvent_atom_type,
Atom
::Type solute_atom_type)
129
const ;
130
134
bool
hasParameters(
Atom
::Type solvent_atom_type,
135
Atom
::Type solute_atom_type) const
136
;
137
139
140
protected:
141
142
/*_ The vector containing all the read RDF representations */
143
std
::vector<
RadialDistributionFunction
> rdf_list_;
144
145
/*_ This maps Atom:Types to Indices of rdf_list_ */
146
HashMap
<
Atom
::Type,
HashMap
<
Atom
::Type,
Position
> > rdf_indices_;
147
148
149
};
150
151
}
// namespace BALL
152
#endif
// BALL__RDFPARAMETER_H
BALL_CREATE
#define BALL_CREATE(name)
Definition
create.h:62
radialDistributionFunction.h
parameterSection.h
atom.h
forceFieldParameters.h
std
STL namespace.
BALL
Definition
constants.h:13
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions)
Definition
hashMap.h:74
BALL::String
Definition
string.h:57
BALL::ParameterSection
Definition
parameterSection.h:40
BALL::Atom
Definition
atom.h:90
BALL::ForceFieldParameters
Definition
forceFieldParameters.h:31
BALL::RadialDistributionFunction
Definition
radialDistributionFunction.h:23
BALL::RDFParameter
Definition
RDFParameter.h:33
BALL_SIZE_TYPE
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
Generated by
1.9.8