BTK::Atom Class Reference

A minimal Atom class. More...

#include <atom.h>

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[legend]List of all members.

Public Member Functions
	Atom (ATOM::index_t index=ATOM::UNKNOWN, ELEMENT::index_t element=ELEMENT::UNKNOWN, group_type *group=0)
	Default constructor.
	Atom (BTKVector const &pos, ATOM::index_t index=ATOM::UNKNOWN, ELEMENT::index_t element=ELEMENT::UNKNOWN, group_type *group=0)
	BTKVector coordinate constructor.
	Atom (double X, double Y, double Z, ATOM::index_t index=ATOM::UNKNOWN, ELEMENT::index_t element=ELEMENT::UNKNOWN, group_type *group=0)
	cartesian coordinate constructor.
virtual	~Atom ()
ATOM::index_t	atom_index () const
	report the topological type of the atom
void	set_atom_index (ATOM::index_t x)
	set the topological type of the atom
virtual const std::string &	atom_name () const
	report the name of the atom's topological type
ELEMENT::index_t	element () const
	report the chemical element type
void	set_element (ELEMENT::index_t element)
	set the chemical element type
std::string	element_name () const
virtual int	group_num () const
	report the order number of the group containing the atom
virtual const std::string &	group_name3 () const
	report the name of the group containing the atom
GROUP::index_t	group_index () const
	report the group index type of the group containing the atom
void	set_group (group_type &a)
	declare what group has primary ownership of the atom
const BTKVector &	position () const
void	set_position (const BTKVector &position)
void	print_pdb_line (int atom_num, char chain_id, std::ostream &os) const
bool	is_selected () const
void	set_is_selected (const bool is_selected)

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Detailed Description

A minimal Atom class.

This is the root Atom class from which more complex atomtypes can be derived. This class carries an index of its topological type and a pointer to the group which contains it (which can be none).

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Constructor & Destructor Documentation

BTK::Atom::Atom (  ATOM::index_t  index = ATOM::UNKNOWN, ELEMENT::index_t  element = ELEMENT::UNKNOWN, group_type *  group = 0 )  [inline]

Default constructor.

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BTK::Atom::Atom (  BTKVector const &  pos, ATOM::index_t  index = ATOM::UNKNOWN, ELEMENT::index_t  element = ELEMENT::UNKNOWN, group_type *  group = 0 )  [inline]

BTKVector coordinate constructor.

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BTK::Atom::Atom (  double  X, double  Y, double  Z, ATOM::index_t  index = ATOM::UNKNOWN, ELEMENT::index_t  element = ELEMENT::UNKNOWN, group_type *  group = 0 )  [inline]

cartesian coordinate constructor.

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virtual BTK::Atom::~Atom (   )  [inline, virtual]

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Member Function Documentation

ATOM::index_t BTK::Atom::atom_index (   )  const [inline]

report the topological type of the atom

virtual const std::string& BTK::Atom::atom_name (   )  const [inline, virtual]

report the name of the atom's topological type

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ELEMENT::index_t BTK::Atom::element (   )  const [inline]

report the chemical element type

std::string BTK::Atom::element_name (   )  const [inline]

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GROUP::index_t BTK::Atom::group_index (   )  const [inline]

report the group index type of the group containing the atom

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virtual const std::string& BTK::Atom::group_name3 (   )  const [inline, virtual]

report the name of the group containing the atom

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virtual int BTK::Atom::group_num (   )  const [inline, virtual]

report the order number of the group containing the atom

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bool BTK::Atom::is_selected (   )  const [inline]

const BTKVector& BTK::Atom::position (   )  const [inline]

void BTK::Atom::print_pdb_line (  int  atom_num, char  chain_id, std::ostream &  os )  const [inline]

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void BTK::Atom::set_atom_index (  ATOM::index_t  x  )  [inline]

set the topological type of the atom

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void BTK::Atom::set_element (  ELEMENT::index_t  element  )  [inline]

set the chemical element type

void BTK::Atom::set_group (  group_type &  a  )  [inline]

declare what group has primary ownership of the atom

void BTK::Atom::set_is_selected (  const bool  is_selected  )  [inline]

void BTK::Atom::set_position (  const BTKVector &  position  )  [inline]

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

• atom.h

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