BALL  1.4.79
assignTypes.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 // $Id: assignTypes.h,v 1.16 2005/12/23 17:01:51 amoll Exp $
5 //
6 
7 // Molecular Mechanics: atom type assignment
8 
9 #ifndef BALL_MOLMEC_COMMON_ASSIGNTYPES_H
10 #define BALL_MOLMEC_COMMON_ASSIGNTYPES_H
11 
12 #ifndef BALL_CONCEPT_PROCESSOR_H
13 # include <BALL/CONCEPT/processor.h>
14 #endif
15 
16 #ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
18 #endif
19 
20 #include <vector>
21 
22 namespace BALL
23 {
26  : public UnaryProcessor<Atom>
27  {
28  public:
29 
32 
37  void setMaximumUnassignedAtoms(Size nr);
38 
42  Size getMaximumUnassignedAtoms() const;
43 
45  Size getNumberOfUnassignedAtoms() const;
46 
48  HashSet<const Atom*>& getUnassignedAtoms();
49 
50  protected:
51 
52  //_ Atoms, for which the setup of the force field fails
54 
55  //_ max number of unassigned atoms
57  };
58 
59 
64  : public AssignBaseProcessor
65  {
66  public:
67 
71 
74  AssignTypeProcessor(const AtomTypes& atom_types);
75 
77 
80 
83  virtual Processor::Result operator () (Atom& atom);
84 
86 
87  protected:
88 
90 
91  };
92 
93 
98  : public AssignBaseProcessor
99  {
100  public:
101 
105 
108  AssignTypeNameProcessor(const String& filename, bool overwrite = false);
109 
111 
114 
117  virtual Processor::Result operator () (Atom& atom);
118 
120 
121  protected:
122 
124 
126  };
127 } // namespace BALL
128 
129 
130 #endif // BALL_MOLMEC_COMMON_ASSIGNTYPES_H
HashSet< const Atom * > unassigned_atoms_
Definition: assignTypes.h:53
-*- Mode: C++; tab-width: 2; -*-
Definition: constants.h:12
Only used for deriving interface.
Definition: assignTypes.h:25
StringHashMap< String > type_map_
Definition: assignTypes.h:123
#define BALL_EXPORT
Definition: COMMON/global.h:50