BALL 1.5.0
atomBijection.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_STRUCTURE_ATOMBIJECTION_H
6#define BALL_STRUCTURE_ATOMBIJECTION_H
7
8#ifndef BALL_COMMON_H
9# include <BALL/common.h>
10#endif
11
12#ifndef BALL_KERNEL_ATOMCONTAINER_H
14#endif
15
16namespace BALL
17{
18
46 : public std::vector<std::pair<Atom*, Atom*> >
47 {
48 public:
49
54 typedef std::pair<Atom*, Atom*> AtomPair;
55 typedef std::vector<std::pair<Atom*, Atom*> > PairVector;
57
61
65
82 AtomBijection(AtomContainer& A, AtomContainer& B, bool limit_to_selection = false);
83
85 virtual ~AtomBijection() {}
86
88
113 Size assignTrivial(AtomContainer& A, AtomContainer& B, bool limit_to_selection = false);
114
131 Size assignByName(AtomContainer& A, AtomContainer& B, bool limit_to_selection = false);
132
147 Size assignCAlphaAtoms(AtomContainer& A, AtomContainer& B, bool limit_to_selection = false);
148
149
165 Size assignBackboneAtoms(AtomContainer& A, AtomContainer& B, bool limit_to_selection = false);
166
175
176
180 double calculateRMSD() const;
182
186 using PairVector::size;
188 using PairVector::push_back;
190 using PairVector::begin;
192 using PairVector::end;
194 using PairVector::rbegin;
196 using PairVector::rend;
198
199 };
200
201} // namespace BALL
202
203#endif // BALL_STRUCTURE_ATOMBIJECTION_H
Definition: constants.h:13
Size assignTrivial(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
AtomBijection(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
Size assignAtomsByProperty(AtomContainer &A, AtomContainer &B)
std::pair< Atom *, Atom * > AtomPair
Definition: atomBijection.h:54
std::vector< std::pair< Atom *, Atom * > > PairVector
Definition: atomBijection.h:55
Size assignBackboneAtoms(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
virtual ~AtomBijection()
Destructor.
Definition: atomBijection.h:85
double calculateRMSD() const
Calculate the root mean squared deviation of the mapped atoms.
Size assignCAlphaAtoms(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
Size assignByName(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
#define BALL_EXPORT
Definition: COMMON/global.h:50