BALL 1.5.0
lennardJones.h
Go to the documentation of this file.
1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5// Molecular Mechanics Parameter: class describing the atom type section of a parameter file
6
7#ifndef BALL_MOLMEC_PARAMETER_LENNARDJONES_H
8#define BALL_MOLMEC_PARAMETER_LENNARDJONES_H
9
10#ifndef BALL_FORMAT_PARAMETERSECTION_H
12#endif
13
14#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
16#endif
17
18namespace BALL
19{
43 : public ParameterSection
44 {
45 public:
46
50
52 {
55 SLATER_KIRKWOOD_FORMAT
56 };
57
59
62
66 {
67 float A;
68 float B;
69 };
70
72 {
76 };
77
79
80
84
88
92
95 virtual ~LennardJones() ;
96
99 virtual void clear() ;
100
102
109 virtual bool extractSection(ForceFieldParameters& parameters,
110 const String& section_name) ;
111
113 virtual bool extractSection(Parameters& parameters,
114 const String& section_name) ;
115
119
123
129 const ;
130
134
137 const LennardJones& operator = (const LennardJones& lj) ;
138
140
143
146 bool operator == (const LennardJones& lj) const ;
147
149
150 protected:
151
153
154 std::vector<float> A_;
155
156 std::vector<float> B_;
157
158 std::vector<float> N_;
159
160 std::vector<float> Aij_;
161
162 std::vector<float> Bij_;
163
164 std::vector<bool> is_defined_;
165
167
168 std::vector<String> names_;
169 };
170} // namespace BALL
171
172#endif // BALL_MOLMEC_PARAMETER_LENNARDJONES_H
Definition: constants.h:13
BALL_EXPORT bool operator==(const String &s1, const String &s2)
short Type
Definition: atom.h:103
FormatType format_
Definition: lennardJones.h:166
virtual ~LennardJones()
std::vector< float > Bij_
Definition: lennardJones.h:162
LennardJones(const LennardJones &lj)
std::vector< float > Aij_
Definition: lennardJones.h:160
std::vector< String > names_
Definition: lennardJones.h:168
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
Values getParameters(Atom::Type I, Atom::Type J) const
bool assignParameters(Values &parameters, Atom::Type I, Atom::Type J) const
virtual bool extractSection(Parameters &parameters, const String &section_name)
std::vector< float > N_
Definition: lennardJones.h:158
std::vector< bool > is_defined_
Definition: lennardJones.h:164
bool hasParameters(Atom::Type I, Atom::Type J) const
std::vector< float > B_
Definition: lennardJones.h:156
virtual void clear()
std::vector< float > A_
Definition: lennardJones.h:154
#define BALL_EXPORT
Definition: COMMON/global.h:50