Clipper
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clipper::U_aniso_frac Class Reference

Anisotropic fractional atomic displacement parameters. More...

#include <coords.h>

Inheritance diagram for clipper::U_aniso_frac:
clipper::Mat33sym<>

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 More...
 
U_aniso_frac transform (const RTop_frac &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_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)
 

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 fractional atomic displacement parameters.

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

Member Function Documentation

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

fractional-orthogonal conversion

Parameters
cellThe cell concerned
Returns
The transformed coordinate.
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
uThe aniso U.

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