PDBstructure.hpp File Reference

Group functions to read-write PDB files and describe the molecular structures inside (Header). More...

#include <stdlib.h>
#include <sstream>
#include <string>

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Classes
class	Atom
struct	Atom::Coordinates
	atom id number More...
class	Residue
class	PDB

Detailed Description

Group functions to read-write PDB files and describe the molecular structures inside (Header).

This file contains classes to store the necessary information for a given molecular structure (in pdb or pqr structure file formats) Residues: id, type, etc.. Atoms: id, type, vdw radius, mass, etc. Structure: center of geometry, number of residues and atoms, etc..

Author

Musa Ozboyaci

Copyright

Heidelberg Institute for Theoretical Studies (HITS) 2016