BALL 1.5.0
quadraticImproperTorsion.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5// Molecular Mechanics Parameter: class describing the parameters required to
6// describe a harmonic improper torsion (out-of-plane) potential
7
8#ifndef BALL_MOLMEC_PARAMETER_QUADRATICIMPROPERTORSION_H
9#define BALL_MOLMEC_PARAMETER_QUADRATICIMPROPERTORSION_H
10
11#ifndef BALL_FORMAT_PARAMETERSECTION_H
13#endif
14
15#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
17#endif
18
19namespace BALL
20{
28 : public ParameterSection
29 {
30 public:
31
32 enum
33 {
35 };
36
38 {
39 float phase;
40 float k;
41
42 bool operator == (const Values& values) const
43 {
44 return ((phase == values.phase) && (k == values.k));
45 }
46
47 bool operator != (const Values& values) const
48 {
49 return !(operator == (values));
50 }
51
52 };
53
54 struct Data
55 {
60
62 };
63
65
66
69
70
73
77 ;
78
82
85 virtual void clear() ;
86
88
91
98 virtual bool extractSection(ForceFieldParameters& parameters,
99 const String& section_name) ;
100
102 virtual bool extractSection(Parameters& parameters,
103 const String& section_name) ;
104
106
109 bool hasParameters(Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L)
110 const ;
111
114 QuadraticImproperTorsion::Values getParameters(Atom::Type I, Atom::Type J,
115 Atom::Type K, Atom::Type L) const ;
116
121 bool assignParameters(QuadraticImproperTorsion::Values& parameters,
122 Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
123 ;
124
128
131 const QuadraticImproperTorsion& operator =
132 (const QuadraticImproperTorsion& torsion) ;
133
135
138
141 bool operator == (const QuadraticImproperTorsion& torsion) const
142 ;
143
145
146 protected:
147
148 Size number_of_atom_types_;
149
150 vector<Values> torsions_;
151
152 HashMap<Size, Size> torsion_hash_map_;
153 };
155} // namespace BALL
156
157#endif // BALL_MOLMEC_PARAMETER_QUADRATICIMPROPERTORSION_H
UNKNOWN
Definition: result.h:27
#define BALL_CREATE(name)
Definition: create.h:62
Definition: constants.h:13
BALL_EXPORT bool operator==(const String &s1, const String &s2)
BALL_EXPORT bool operator!=(const String &s1, const String &s2)
BALL_EXTERN_VARIABLE const double k
Definition: constants.h:93
HashMap class based on the STL map (containing serveral convenience functions)
Definition: hashMap.h:74
#define BALL_EXPORT
Definition: COMMON/global.h:50