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atomBijection.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_STRUCTURE_ATOMBIJECTION_H
#define BALL_STRUCTURE_ATOMBIJECTION_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_KERNEL_ATOMCONTAINER_H
# include <BALL/KERNEL/atomContainer.h>
#endif
namespace BALL
{
class BALL_EXPORT AtomBijection
: public std::vector<std::pair<Atom*, Atom*> >
{
public:
typedef std::pair<Atom*, Atom*> AtomPair;
typedef std::vector<std::pair<Atom*, Atom*> > PairVector;
AtomBijection() {}
AtomBijection(AtomContainer& A, AtomContainer& B, bool limit_to_selection = false);
virtual ~AtomBijection() {}
Size assignTrivial(AtomContainer& A, AtomContainer& B, bool limit_to_selection = false);
Size assignByName(AtomContainer& A, AtomContainer& B, bool limit_to_selection = false);
Size assignCAlphaAtoms(AtomContainer& A, AtomContainer& B, bool limit_to_selection = false);
Size assignBackboneAtoms(AtomContainer& A, AtomContainer& B, bool limit_to_selection = false);
Size assignAtomsByProperty(AtomContainer& A, AtomContainer& B);
double calculateRMSD() const;
using PairVector::size;
using PairVector::push_back;
using PairVector::begin;
using PairVector::end;
using PairVector::rbegin;
using PairVector::rend;
};
} // namespace BALL
#endif // BALL_STRUCTURE_ATOMBIJECTION_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atomContainer.h
BALL::AtomBijection::assignTrivial
Size assignTrivial(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
BALL::AtomBijection::AtomBijection
AtomBijection(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
BALL::AtomBijection::assignAtomsByProperty
Size assignAtomsByProperty(AtomContainer &A, AtomContainer &B)
BALL::AtomBijection::AtomBijection
AtomBijection()
Definition atomBijection.h:64
BALL::AtomBijection::AtomPair
std::pair< Atom *, Atom * > AtomPair
Definition atomBijection.h:54
BALL::AtomBijection::PairVector
std::vector< std::pair< Atom *, Atom * > > PairVector
Definition atomBijection.h:55
BALL::AtomBijection::assignBackboneAtoms
Size assignBackboneAtoms(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
BALL::AtomBijection::~AtomBijection
virtual ~AtomBijection()
Destructor.
Definition atomBijection.h:85
BALL::AtomBijection::calculateRMSD
double calculateRMSD() const
Calculate the root mean squared deviation of the mapped atoms.
BALL::AtomBijection::assignCAlphaAtoms
Size assignCAlphaAtoms(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
BALL::AtomBijection::assignByName
Size assignByName(AtomContainer &A, AtomContainer &B, bool limit_to_selection=false)
BALL::AtomContainer
Definition atomContainer.h:32
common.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114