BALL  1.5.0
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 
38 
43 
46 
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
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::AssignBaseProcessor::AssignBaseProcessor
AssignBaseProcessor()
BALL::AssignBaseProcessor::getUnassignedAtoms
HashSet< const Atom * > & getUnassignedAtoms()
Get the atoms, for which the force field setup failed.
BALL::AssignBaseProcessor::getMaximumUnassignedAtoms
Size getMaximumUnassignedAtoms() const
BALL::Atom
Definition: atom.h:90
BALL::AssignBaseProcessor::setMaximumUnassignedAtoms
void setMaximumUnassignedAtoms(Size nr)
BALL::AssignTypeNameProcessor::overwrite_
bool overwrite_
Definition: assignTypes.h:125
BALL::String
Definition: string.h:57
BALL
Definition: constants.h:13
BALL::HashSet
Definition: hashSet.h:46
BALL::StringHashMap< String >
BALL::AssignBaseProcessor::max_number_unassigned_atoms_
Size max_number_unassigned_atoms_
Definition: assignTypes.h:56
BALL_SIZE_TYPE
BALL::AssignBaseProcessor
Only used for deriving interface.
Definition: assignTypes.h:27
BALL::UnaryProcessor
Definition: processor.h:60
BALL::AssignTypeNameProcessor::type_map_
StringHashMap< String > type_map_
Definition: assignTypes.h:123
BALL::AssignTypeNameProcessor::AssignTypeNameProcessor
AssignTypeNameProcessor(const String &filename, bool overwrite=false)
processor.h
BALL::AssignBaseProcessor::unassigned_atoms_
HashSet< const Atom * > unassigned_atoms_
Definition: assignTypes.h:53
BALL::AssignTypeProcessor::atom_types_
AtomTypes atom_types_
Definition: assignTypes.h:89
BALL::AssignBaseProcessor::getNumberOfUnassignedAtoms
Size getNumberOfUnassignedAtoms() const
Get the number of atoms, for which the force field setup failed.
BALL::AssignTypeProcessor::AssignTypeProcessor
AssignTypeProcessor(const AtomTypes &atom_types)
BALL::AssignTypeNameProcessor
Definition: assignTypes.h:99
BALL::Processor::Result
int Result
Definition: processor.h:36
BALL::AtomTypes
Definition: atomTypes.h:30
BALL::AssignTypeProcessor
Definition: assignTypes.h:65
atomTypes.h