File coordinate_sets.hpp

This file contains a class which defines a management class for coordinate sets.

Author: Benjamin Lindner ben@benlabs.net
Version: See VERSION in CMakeLists.txt
Copyright: GNU General Public License

class CoordinateSetAlignment

#include <coordinate_sets.hpp>

Stores alignment information which is used during the loading to perform transformation of the original trajectory data.

Public Members

std::string type

std::string order

std::string selection

std::string reference_selection

CoordinateSet *p_reference

Protected Functions

template<class Archive> inline void serialize(Archive &ar, const unsigned int version)

Friends

friend class boost::serialization::access

class MotionWalkerAlignment

#include <coordinate_sets.hpp>

Stores motion walker alignment information which is used during the loading to combine the original trajectory data with artificial motions.

Public Members

MotionWalker *p_mw

std::string selection

std::string reference_selection

CoordinateSet *p_reference

Protected Functions

template<class Archive> inline void serialize(Archive &ar, const unsigned int version)

Friends

friend class boost::serialization::access

class CoordinateSets

#include <coordinate_sets.hpp>

Management class for coordinate sets.

Public Functions

CoordinateSets()

~CoordinateSets()

CoordinateSet *load(size_t frame)

void set_selection(IAtomselection *selection)

void set_atoms(Atoms &atoms)

void set_representation(CoordinateRepresentation representation)

CoordinateRepresentation get_representation()

void add_prealignment(CoordinateSetAlignment alignment)

void add_postalignment(CoordinateSetAlignment alignment)

void write_xyz(std::string filename)

IAtomselection &get_selection()

void init()

inline size_t size()

Protected Functions

template<class Archive> inline void serialize(Archive &ar, const unsigned int version)

Protected Attributes

std::vector<MotionWalkerAlignment> m_motion_walkers

std::vector<CoordinateSetAlignment> m_prealignments

std::vector<CoordinateSetAlignment> m_postalignments

Frames frames

Atoms *p_atoms

IAtomselection *p_selection

CoordinateRepresentation m_representation

Friends

friend class boost::serialization::access