Clipper
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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:
clipper::Mat33sym<>

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 More...
 
U_aniso_frac u_aniso_frac (const Cell &cell) const
 orthogonal-fractional conversion More...
 
U_aniso_orth transform (const RTop_orth &op) const
 return transformed U_aniso More...
 
- Public Member Functions inherited from clipper::Mat33sym<>
 Mat33sym ()
 null constructor
 
 Mat33sym (const Mat33< TT > &m)
 constructor: from Mat33 (does not check for symmetry)
 
 Mat33sym (const Mat33sym< TT > &m)
 constructor: from Mat33sym
 
 Mat33sym (const ftype &c00, const ftype &c11, const ftype &c22, const ftype &c01, const ftype &c02, const ftype &c12)
 constructor: from coefficients
 
String format () const
 return formatted String representation
 
bool is_null () const
 test for null matrix (only valid for floating point types)
 
ftype quad_form (const Vec3< ftype > &v) const
 return quadratic form with vector
 
ftype det () const
 determinant
 
Mat33< ftypesqrt () const
 square root
 
Mat33sym< ftypeinverse () const
 inverse
 
const ftypemat00 () const
 element (0,0)
 
const ftypemat11 () const
 element (1,1)
 
const ftypemat22 () const
 element (2,2)
 
const ftypemat01 () const
 element (0,1)
 
const ftypemat02 () const
 element (0,2)
 
const ftypemat12 () const
 element (1,2)
 
const ftypeoperator() (const int &i, const int &j) const
 access elements as 3x3 matrix (inefficient)
 

Friends

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)
 

Additional Inherited Members

- Static Public Member Functions inherited from clipper::Mat33sym<>
static Mat33sym< ftypeidentity ()
 return identity matrix
 
static Mat33sym< ftypenull ()
 return null matrix (only valid for floating point types)
 

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).

Returns
The nearest isotropic U.
U_aniso_frac clipper::U_aniso_orth::u_aniso_frac ( const Cell cell) const

orthogonal-fractional conversion

Parameters
cellThe cell concerned
Returns
The transformed coordinate.
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.

Parameters
uThe aniso U.

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