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clipper::U_aniso_orth Class Reference

Anisotropic orthogonal atomic displacement parameters. More...

#include <coords.h>

Inheritance diagram for clipper::U_aniso_orth:

List of all members.

Public Member Functions

 U_aniso_orth ()
 null constructor
 U_aniso_orth (const Mat33sym<> &m)
 constructor: from Mat33sym
 U_aniso_orth (const ftype &u)
 constructor: from isotropic U
 U_aniso_orth (const ftype &u11, const ftype &u22, const ftype &u33, const ftype &u12, const ftype &u13, const ftype &u23)
 constructor: from Uij
ftype u_iso () const
 return nearest isotropic U
U_aniso_frac u_aniso_frac (const Cell &cell) const
 orthogonal-fractional conversion
U_aniso_orth transform (const RTop_orth &op) const
 return transformed U_aniso


U_aniso_orth operator+ (const U_aniso_orth &u1, const U_aniso_orth &u2)
U_aniso_orth operator- (const U_aniso_orth &u)
U_aniso_orth operator* (const ftype &s, const U_aniso_orth &u)

Detailed Description

Anisotropic orthogonal atomic displacement parameters.

These are defined on orthogonal atomic coordinates in A-2, i.e. they are anisotropic U values.

Member Function Documentation

ftype clipper::U_aniso_orth::u_iso ( ) const

return nearest isotropic U

The best isotropic U is the cube root of the determinant of the matrix of anisotropic coefficients. NOTE: This is not the conventional definition, but the mathematically correct one, and gives a better approximation to the anisotropic U (i.e. lower R-factors).

The nearest isotropic U.

References clipper::Mat33sym<>::det().

Referenced by clipper::AtomShapeFn::init().

U_aniso_frac clipper::U_aniso_orth::u_aniso_frac ( const Cell cell) const

orthogonal-fractional conversion

cellThe cell concerned
The transformed coordinate.

References clipper::Cell::matrix_frac(), and clipper::Mat33< T >::transpose().

U_aniso_orth clipper::U_aniso_orth::transform ( const RTop_orth op) const

return transformed U_aniso

The aniso U is transformed by the given RT op.

uThe aniso U.

References clipper::Mat33< T >::inverse(), clipper::RTop< T >::rot(), clipper::Mat33< T >::transpose(), and U_aniso_orth().

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