BALL 1.5.0
RDFParameter.h
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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
14#endif
15
16#ifndef BALL_FORMAT_PARAMETERSECTION_H
18#endif
19
20#ifndef BALL_MOLMEC_PARAMETERS_FORCEFIELDPARAMETERS_H
22#endif
23
24namespace BALL
25{
32 : public ParameterSection
33 {
34 public:
35
37
38
41
42
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
#define BALL_CREATE(name)
Definition: create.h:62
STL namespace.
Definition: constants.h:13
HashMap class based on the STL map (containing serveral convenience functions)
Definition: hashMap.h:74
#define BALL_EXPORT
Definition: COMMON/global.h:50