Clipper
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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 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... | |
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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) | |
T | quad_form (const Vec3< T > &v) const |
return quadratic form with vector | |
T | 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 | |
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static Mat33sym< T > | identity () |
return identity matrix | |
static Mat33sym< T > | null () |
return null matrix (only valid for floating point types) | |
Anisotropic orthogonal atomic displacement parameters.
These are defined on orthogonal atomic coordinates in A-2, i.e. they are anisotropic U values.
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).
U_aniso_frac clipper::U_aniso_orth::u_aniso_frac | ( | const Cell & | cell | ) | const |
orthogonal-fractional conversion
cell | The cell concerned |
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.
u | The aniso U. |