File atoms.hpp

This file contains a class which defines an atom group, i.e. a structure.

Author

Benjamin Lindner ben@benlabs.net

Version

See VERSION in CMakeLists.txt

Copyright

GNU General Public License

class Atoms

#include <atoms.hpp>

Type class which represents a structure and manages atom selections.

Public Functions

Atoms() = default

explicit Atoms(std::string filename, std::string fileformat = "pdb")

Constructs structural information from a real file details….

void add(std::string filename, std::string fileformat = "pdb")

Reads structural information from file

IAtomselection *select(std::string expression)

~Atoms()

inline size_t operator[](size_t index) const

inline size_t size() const

Public Members

Atomselections selections

Private Functions

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

Private Members

std::vector<size_t> ids_

Friends

friend class boost::serialization::access