BALL 1.5.0
molecularInformation.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_CONCEPT_MOLECULARINFORMATION_H
6#define BALL_CONCEPT_MOLECULARINFORMATION_H
7
8#ifndef BALL_CONCEPT_COMPOSITE_H
10#endif
11
12namespace BALL
13{
14 class Atom;
15
22 : public Visitor<Composite>
23 {
24 public:
25
32 enum Type
33 {
35 TYPE__UNKNOWN = -1,
36
38 TYPE__SYSTEM = 0,
39
41 TYPE__PROTEIN = 1,
42
44 TYPE__MOLECULE = 2,
45
47 TYPE__CHAIN = 3,
48
50 TYPE__FRAGMENT = 4,
51
53 TYPE__RESIDUE = 5,
54
56 TYPE__SECONDARY_STRUCTURE = 6,
57
59 TYPE__ATOM = 7,
60
62 TYPE__BOND = 8
63
64
65 };
66
68
70
75 ;
76
80 ;
81
87 virtual void clear()
88 ;
89
91
93
101 Type getType() const { return type_;}
102
104 String getName() const { return name_;}
105
107 String getTypeName() const { return type_name_;}
108
119 virtual void visit(Composite& composite);
121
122 private:
123
124 String getBondAtomName_(Atom* atom);
125 void getType_(Composite& composite);
126 void getTypeName_();
127 void getName_(Composite& composite);
128
129 Type type_;
130 String name_;
131 String type_name_;
132 };
133
134} // namespace BALL
135
136#endif // BALL_CONCEPT_MOLECULARINFORMATION_H
Definition: constants.h:13
char Atom[5]
Definition: PDBdefs.h:257
virtual void visit(Composite &composite)
#define BALL_EXPORT
Definition: COMMON/global.h:50