BALL 1.5.0
claverieParameter.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: claverieParameter.h,v 1.15 2005/12/23 17:01:59 amoll Exp $
5//
6
7#ifndef BALL_SOLVATION_CLAVERIEPARAMETER_H
8#define BALL_SOLVATION_CLAVERIEPARAMETER_H
9
10#ifndef BALL_FORMAT_PARAMETERS_H
12#endif
13
14#ifndef BALL_FORMAT_PARAMETERSECTION_H
16#endif
17
18#ifndef BALL_MOLMEC_PARAMETER_FORCEFIELDPARAMETERS_H
20#endif
21
22namespace BALL
23{
32 : public ParameterSection
33 {
34
35 public:
36
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46
49 ClaverieParameter(const Parameters& parameters)
50 ;
51
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64
67 const ClaverieParameter& operator = (const ClaverieParameter& param);
68
71 virtual void clear();
72
74
77
81 bool hasParameters(Atom::Type solvent_type, Atom::Type solute_type) const;
82
85 std::pair<float, float> getParameters(Atom::Type solvent_type,
86 Atom::Type solute_type) const;
87
90 std::pair<float, float> getParameters(Atom::Type type) const;
91
94 const ::std::vector< ::std::pair<float, float> >& getParameters() const;
95
98 const HashMap<Atom::Type, Index>& getIndices() const;
99
101
104
107 bool operator == (const ClaverieParameter& param) const;
108
110
113 virtual bool extractSection(ForceFieldParameters& parameters,
114 const String& section_name);
115
116 protected:
117
118 /*_ This vector contains the paramaters that were read from the
119 parameter file
120 */
121 std::vector< std::pair<float, float> > parameters_;
122
123 /*_ Here the atom types are mapped to the indices of the vector
124 */
125 HashMap<Atom::Type, Index> indices_;
126
127 };
128
129} // namespace BALL
130
131#endif // BALL_SOLVATION_CLAVERIEPARAMETER_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