clipper::Atom Class Reference

Atom class. More...

#include <coords.h>

List of all members.

Public Member Functions
	Atom ()
	null constructor
template<class T >
	Atom (const T &atom)
	Constructor: from atom-like object.
const String &	element () const
	get atom element name: e.g. "C", "N", "Zn2+"
const Coord_orth &	coord_orth () const
	get atom orthogonal (Angstrom) coordinate
const ftype &	occupancy () const
	get atom occupancy
const ftype &	u_iso () const
	get atom orthogonal isotropic U value
const U_aniso_orth &	u_aniso_orth () const
	get atom orthogonal anisotropic U value
void	set_element (const String &s)
	set element
void	set_coord_orth (const Coord_orth &s)
	set coord_orth
void	set_occupancy (const ftype &s)
	set occupancy
void	set_u_iso (const ftype &s)
	set u_iso
void	set_u_aniso_orth (const U_aniso_orth &s)
	set u_aniso
void	transform (const RTop_orth rt)
	apply a rotation-translation operator (RTop) to the atom
bool	is_null () const
	test for null atom: atom is null is coord is null
Static Public Member Functions
static Atom	null ()
	return null atom

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Detailed Description

Atom class.

This class defines a minimal atom object providing only those properties required for an electron density calculation. A template constructor allows it to be constructed from any other object with appropriate properties.

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Member Function Documentation

void clipper::Atom::transform

(

const RTop_orth

rt

)

apply a rotation-translation operator (RTop) to the atom

The coordinates and U_aniso_orth are transformed. The sigmas are not, since without the full variance-covariance matrix this transformation is impossible.

Parameters:

rt	The operator to apply.

References coord_orth(), set_coord_orth(), set_u_aniso_orth(), and u_aniso_orth().

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

• coords.h
• coords.cpp