BALL 1.5.0
forceFieldParameters.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// Molecular Mechanics: general force field parameter class
5
6#ifndef BALL_MOLMEC_FORCEFIELDPARAMETERS_H
7#define BALL_MOLMEC_FORCEFIELDPARAMETERS_H
8
9#ifndef BALL_COMMON_H
10# include <BALL/common.h>
11#endif
12
13#ifndef BALL_FORMAT_PARAMETERS_H
15#endif
16
17#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
19#endif
20
21namespace BALL
22{
23 class AtomTypes;
24
30 : public Parameters
31 {
32 public:
33
35
36 friend class ForceField;
37
41
45
48 ForceFieldParameters(const String& filename);
49
52 ForceFieldParameters(const ForceFieldParameters& force_field_parameter);
53
57 ;
58
60
63
66 virtual void clear()
67 ;
68
71 const ForceFieldParameters& operator = (const ForceFieldParameters& param);
72
74
77
80 AtomTypes& getAtomTypes();
81
84 virtual bool init();
85
87
90
97 virtual bool isValid() const;
98
101 bool operator == (const ForceFieldParameters& param) const;
102
104
105 protected:
106
107 /*_@name Protected Members
108 */
109 //_@{
110
111 /*_ the atom types section
112 */
113 AtomTypes atom_types_;
114
115 //_@}
116 };
117} // namespace BALL
118
119#endif // BALL_MOLMEC_FORCEFIELDPARAMETERS_H
#define BALL_CREATE(name)
Definition: create.h:62
Definition: constants.h:13
#define BALL_EXPORT
Definition: COMMON/global.h:50