Anisotropic orthogonal atomic displacement parameters. More...
#include <coords.h>
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 | |
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) |
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.
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
- Parameters:
-
cell The cell concerned
- Returns:
- 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.
- Parameters:
-
u The 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:
- coords.h
- coords.cpp
