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
14#endif
15
16#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
18#endif
19
20#include <vector>
21
22namespace BALL
23{
26 : public UnaryProcessor<Atom>
27 {
28 public:
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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);
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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
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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
Definition: constants.h:13
Only used for deriving interface.
Definition: assignTypes.h:27
HashSet< const Atom * > unassigned_atoms_
Definition: assignTypes.h:53
HashSet< const Atom * > & getUnassignedAtoms()
Get the atoms, for which the force field setup failed.
Size getMaximumUnassignedAtoms() const
void setMaximumUnassignedAtoms(Size nr)
Size getNumberOfUnassignedAtoms() const
Get the number of atoms, for which the force field setup failed.
AssignTypeProcessor(const AtomTypes &atom_types)
AssignTypeNameProcessor(const String &filename, bool overwrite=false)
StringHashMap< String > type_map_
Definition: assignTypes.h:123
#define BALL_EXPORT
Definition: COMMON/global.h:50