5#ifndef BALL_STRUCTURE_ATOMBIJECTION_H
6#define BALL_STRUCTURE_ATOMBIJECTION_H
12#ifndef BALL_KERNEL_ATOMCONTAINER_H
46 :
public std::vector<std::pair<Atom*, Atom*> >
55 typedef std::vector<std::pair<Atom*, Atom*> >
PairVector;
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;
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
Size assignBackboneAtoms(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
virtual ~AtomBijection()
Destructor.
double calculateRMSD() const
Calculate the root mean squared deviation of the mapped atoms.
Size assignCAlphaAtoms(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
std::vector< std::pair< Atom *, Atom * > > PairVector
Size assignByName(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)