Public Member Functions | Static Public Member Functions
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 Stringelement () const
 get atom element name: e.g. "C", "N", "Zn2+"
const Coord_orthcoord_orth () const
 get atom orthogonal (Angstrom) coordinate
const ftypeoccupancy () const
 get atom occupancy
const ftypeu_iso () const
 get atom orthogonal isotropic U value
const U_aniso_orthu_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

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.

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.

rtThe operator to apply.

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

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