BALL 1.5.0
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quadraticBondStretch.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
6#define BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
7
8#ifndef BALL_FORMAT_PARAMETERSECTION_H
10#endif
11
12#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
14#endif
15
16namespace BALL
17{
26 : public ParameterSection
27 {
28 public:
29
30 enum
31 {
33 };
34
36 {
37 float r0;
38 float k;
39 };
40
47
48
52
56
59 virtual void clear() ;
60
66 virtual bool extractSection(ForceFieldParameters& parameters, const String& section_name);
67
69 virtual bool extractSection(Parameters& parameters, const String& section_name);
70
74
78 (Atom::Type I, Atom::Type J) const;
79
85 (QuadraticBondStretch::Values& parameters,
86 Atom::Type I, Atom::Type J) const;
87
88 protected:
89
91
92 float* k_;
93
94 float* r0_;
95
97
99 };
100} // namespace BALL
101
102#endif // BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
UNKNOWN
Definition result.h:27
short Type
Definition atom.h:103
QuadraticBondStretch::Values getParameters(Atom::Type I, Atom::Type J) const
virtual bool extractSection(Parameters &parameters, const String &section_name)
bool assignParameters(QuadraticBondStretch::Values &parameters, Atom::Type I, Atom::Type J) const
bool hasParameters(Atom::Type I, Atom::Type J) const
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
#define BALL_EXPORT