Atom Class Reference

#include <atom.h>

Public Member Functions
	Atom (String const &name, Point const &coords)
	Atom (String const &s)
	Atom (Atom const &a)
String	to_str ()
String	to_pdb_str (int)
String const &	name () const
Point const	coords () const
void	coords (Point const &ncoords)
void	name (String const &nname)

Detailed Description

Stores atomic information from pdb file, design is to be extremely lightweight only storing the atom name and coordinates.

Example Usage:

// creation
auto a = Atom("P", Point(0, 1, 2));

//copy
auto a2 = Atom(a);

Constructor & Destructor Documentation

Atom::Atom ( String const &  name, Point const &  coords  )

inline

Standard constructor for Atom object.

Parameters

name	name of atom
coords	3d coordinates of atom's position

Atom::Atom ( String const &  s )

inline

Construction from String, used in reading data from files

Parameters

s	string generated from to_str()

See also

to_str()

Example Usage:

auto a = Atom("P", Point(0, 1, 2));
auto s = a.to_str();
auto a2 = Atom(s);

Atom::Atom ( Atom const &  a )

inline

Copy constructor

Parameters

a	atom object to from

Member Function Documentation

Point const Atom::coords ( ) const

inline

Accessor for coords_

void Atom::coords ( Point const &  ncoords )

inline

Setter for coords_

String const& Atom::name ( ) const

inline

Accessor for name_

void Atom::name ( String const &  nname )

inline

Setter for name_

String Atom::to_pdb_str

(

int

acount

)

Strigifies atom into PDB format

Parameters

acount

the number of the atom, default=1

auto a = Atom("P", Point(0, 1, 2));
std::cout << a.to_pdb_str() << std::endl;
//EXPECTED OUTPUT
"ATOM      1  P   C   A   1       1.000   2.000   3.000  1.00 62.18           P

String Atom::to_str

(

)

Strigifies atom object

auto a = Atom("P", Point(0, 1, 2));
std::cout << a.to_str() << std::endl;
//EXPECTED OUTPUT
"H1 0.0 1.0 2.0"

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The documentation for this class was generated from the following files:

• src/structure/atom.h
• src/structure/atom.cc