BALL 1.5.0
atomTypes.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
6#define BALL_MOLMEC_PARAMETER_ATOMTYPES_H
7
8#ifndef BALL_FORMAT_PARAMETERSECTION_H
10#endif
11
12#ifndef BALL_KERNEL_ATOM_H
13# include <BALL/KERNEL/atom.h>
14#endif
15
16#define BALL_ATOM_WILDCARD_NAME "*"
17#define BALL_ATOM_UNKNOWN_NAME "?"
18
19namespace BALL
20{
21 class ForceFieldParameters;
22
29 : public ParameterSection
30 {
31 public:
32
36
40
43 AtomTypes(const AtomTypes& atom_types) ;
44
47 virtual ~AtomTypes() ;
48
50
53
59 virtual bool extractSection(Parameters& parameters,
60 const String& section_name = "AtomTypes") ;
61
64 Atom::Type getType(const String& name) const ;
65
68 bool hasType(const String& name) const ;
69
73
77
79
82
85 virtual void clear() ;
86
90 AtomTypes& operator = (const AtomTypes& atom_types) ;
91
93
96
99 bool operator == (const AtomTypes& atom_types) const ;
100
102
103 protected:
104
105 /*_ Contains the numeric types for each atom type string.
106 */
108
109 /*_ Contains the symbolic names of the atom types.
110 */
111 vector<String> names_;
112 };
113} // namespace BALL
114
115#endif // BALL_MOLMEC_PARAMETER_ATOMTYPES_H
Definition: constants.h:13
BALL_EXPORT bool operator==(const String &s1, const String &s2)
short Type
Definition: atom.h:103
virtual ~AtomTypes()
Atom::Type getType(const String &name) const
AtomTypes(const AtomTypes &atom_types)
virtual bool extractSection(Parameters &parameters, const String &section_name="AtomTypes")
String getTypeName(Atom::Type type) const
StringHashMap< Atom::Type > type_map_
Definition: atomTypes.h:107
vector< String > names_
Definition: atomTypes.h:111
virtual void clear()
bool hasType(const String &name) const
Size getNumberOfTypes() const
#define BALL_EXPORT
Definition: COMMON/global.h:50