Anisotropic fractional atomic displacement parameters. More...
#include <coords.h>
Inheritance diagram for clipper::U_aniso_frac:
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< ftype > | sqrt () const |
| square root | |
| Mat33sym< ftype > | inverse () const |
| inverse | |
| const ftype & | mat00 () const |
| element (0,0) | |
| const ftype & | mat11 () const |
| element (1,1) | |
| const ftype & | mat22 () const |
| element (2,2) | |
| const ftype & | mat01 () const |
| element (0,1) | |
| const ftype & | mat02 () const |
| element (0,2) | |
| const ftype & | mat12 () const |
| element (1,2) | |
| const ftype & | operator() (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< ftype > | identity () |
| return identity matrix | |
| static Mat33sym< ftype > | null () |
| 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()
| 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.
◆ transform()
| 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.
The documentation for this class was generated from the following files:
- coords.h
- coords.cpp
