BALL 1.5.0
potential1210.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
6#define BALL_MOLMEC_PARAMETER_POTENTIAL1210_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 A;
38 float B;
39 };
40
42 {
46 };
47
48
52
56
59 Potential1210(const Potential1210& pot1210) ;
60
63 virtual ~Potential1210() ;
64
67 virtual void clear() ;
68
70
73
79 virtual bool extractSection(ForceFieldParameters& parameters,
80 const String& section_name) ;
81
83 virtual bool extractSection(Parameters& parameters,
84 const String& section_name) ;
85
89
93 (Atom::Type I, Atom::Type J) const ;
94
100 (Potential1210::Values& parameters,
101 Atom::Type I, Atom::Type J) const ;
102
104
107
110 const Potential1210& operator = (const Potential1210& pot1210) ;
111
113
116
119 bool operator == (const Potential1210& pot1210) const ;
120
122
123 protected:
124
126
127 std::vector<float> A_;
128
129 std::vector<float> B_;
130
131 std::vector<bool> is_defined_;
132
133 std::vector<String> names_;
134 };
135} // namespace BALL
136
137#endif // BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
UNKNOWN
Definition: result.h:27
Definition: constants.h:13
BALL_EXPORT bool operator==(const String &s1, const String &s2)
short Type
Definition: atom.h:103
std::vector< String > names_
std::vector< float > B_
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
virtual ~Potential1210()
std::vector< float > A_
bool hasParameters(Atom::Type I, Atom::Type J) const
Potential1210(const Potential1210 &pot1210)
virtual bool extractSection(Parameters &parameters, const String &section_name)
virtual void clear()
Potential1210::Values getParameters(Atom::Type I, Atom::Type J) const
bool assignParameters(Potential1210::Values &parameters, Atom::Type I, Atom::Type J) const
std::vector< bool > is_defined_
#define BALL_EXPORT
Definition: COMMON/global.h:50