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 T &c00, const T &c11, const T &c22, const T &c01, const T &c02, const T &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)
 
quad_form (const Vec3< T > &v) const
 return quadratic form with vector
 
det () const
 determinant
 
Mat33< T > sqrt () const
 square root
 
Mat33sym< T > inverse () const
 inverse
 
const T & mat00 () const
 element (0,0)
 
const T & mat11 () const
 element (1,1)
 
const T & mat22 () const
 element (2,2)
 
const T & mat01 () const
 element (0,1)
 
const T & mat02 () const
 element (0,2)
 
const T & mat12 () const
 element (1,2)
 
const T & operator() (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< T > identity ()
 return identity matrix
 
static Mat33sym< T > null ()
 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: