clipper::U_aniso_frac Class Reference

Anisotropic fractional atomic displacement parameters. More...

#include <coords.h>

Inheritance diagram for clipper::U_aniso_frac:

List of all members.

Public Member Functions
	U_aniso_frac ()
	null constructor
	U_aniso_frac (const Mat33sym<> &m)
	constructor: from Mat33sym
	U_aniso_frac (const ftype &u11, const ftype &u22, const ftype &u33, const ftype &u12, const ftype &u13, const ftype &u23)
	constructor: from Uij
U_aniso_orth	u_aniso_orth (const Cell &cell) const
	fractional-orthogonal conversion
U_aniso_frac	transform (const RTop_frac &op) const
	return transformed U_aniso
Friends
U_aniso_frac	operator+ (const U_aniso_frac &u1, const U_aniso_frac &u2)
U_aniso_frac	operator- (const U_aniso_frac &u)
U_aniso_frac	operator* (const ftype &s, const U_aniso_frac &u)

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Detailed Description

Anisotropic fractional atomic displacement parameters.

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

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Member Function Documentation

U_aniso_orth clipper::U_aniso_frac::u_aniso_orth

(

const Cell &

cell

)

const

fractional-orthogonal conversion

Parameters:

cell	The cell concerned

Returns:

The transformed coordinate.

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

U_aniso_frac clipper::U_aniso_frac::transform

(

const RTop_frac &

op

)

const

return transformed U_aniso

The aniso U is transformed by the given RT op.

Parameters:

u	The aniso U.

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

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

• coords.h
• coords.cpp