BALL 1.5.0
quadraticAngleBend.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_MOLMEC_PARAMETER_QUADRATICANGLEBEND_H
6#define BALL_MOLMEC_PARAMETER_QUADRATICANGLEBEND_H
7
8#ifndef BALL_FORMAT_PARAMETERSECTION_H
10#endif
11
12#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
14#endif
15
16#ifndef BALL_KERNEL_ATOM_H
17# include <BALL/KERNEL/atom.h>
18#endif
19
20namespace BALL
21{
29 : public ParameterSection
30 {
31 public:
32
33 enum
34 {
36 };
37
39 {
40 float theta0;
41 float k;
42 };
43
45 {
50 };
51
52
56
60
63 virtual void clear() ;
64
70 virtual bool extractSection(ForceFieldParameters& parameters, const String& section_name);
71 virtual bool extractSection(Parameters& parameters, const String& section_name);
72
76
80 (Atom::Type I, Atom::Type J, Atom::Type K) const;
81
87 (QuadraticAngleBend::Values& parameters,
88 Atom::Type I, Atom::Type J, Atom::Type K) const;
89
90 protected:
91
93
94 vector<Values> values_;
95
96 vector<Index> value_index_;
97 };
98} // namespace BALL
99
100#endif // BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
UNKNOWN
Definition: result.h:27
Definition: constants.h:13
short Type
Definition: atom.h:103
bool hasParameters(Atom::Type I, Atom::Type J, Atom::Type K) const
bool assignParameters(QuadraticAngleBend::Values &parameters, Atom::Type I, Atom::Type J, Atom::Type K) const
QuadraticAngleBend::Values getParameters(Atom::Type I, Atom::Type J, Atom::Type K) const
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
virtual bool extractSection(Parameters &parameters, const String &section_name)
#define BALL_EXPORT
Definition: COMMON/global.h:50