#include <coords.h>
Public Member Functions | |
RTop_orth () | |
null constructor | |
RTop_orth (const RTop<> &o) | |
constructor: copy/convert | |
RTop_orth (const Mat33<> &r) | |
constructor: from rotation | |
RTop_orth (const Mat33<> &r, const Vec3<> &t) | |
constructor: from rotation and translation | |
RTop_orth (const std::vector< Coord_orth > &src, const std::vector< Coord_orth > &tgt) | |
constructor: from two vectors of Coord_orth | |
template<class T > | |
RTop_orth (const T &src, const T &tgt) | |
constructor: from two atom-list type objects | |
RTop_frac | rtop_frac (const Cell &cell) const |
orthogonal-fractional conversion | |
RTop_orth | inverse () const |
inverse operator | |
Coord_orth | axis_coordinate_near (const Coord_orth ¢re) const |
return point on axis near the specified coordinate | |
Coord_orth | screw_translation () const |
return screw translation | |
Static Public Member Functions | |
static RTop_orth | identity () |
return identity operator | |
static RTop_orth | null () |
return null (uninitialised) operator |
This class is used for any RT-operator which operates on orthogonal coordinates. For a full list of methods, see clipper::RTop
clipper::RTop_orth::RTop_orth | ( | const std::vector< Coord_orth > & | src, | |
const std::vector< Coord_orth > & | tgt | |||
) |
constructor: from two vectors of Coord_orth
Construct the operator which give the least-squares fit of one set of coordinates onto another. The coodinates are stored as STL vectors of Coord_orth. The lists must be the same size, and each atom in the source list must correspond to the same atom in the target list. The algorithm employed is that of Kearsley, S.K. (1989) 'On the orthogonal transformation used for structural comparisons'. Acta Cryst. A45, 208-210.
src | The source list (i.e. the atoms to be transformed). | |
tgt | The target list (i.e. the fixed atoms). |
clipper::RTop_orth::RTop_orth | ( | const T & | src, | |
const T & | tgt | |||
) | [inline] |
constructor: from two atom-list type objects
Construct the operator which relates one atom-list like object onto another. The lists must be the same size, and have the following properties:
orthogonal-fractional conversion
cell | The cell concerned |
RTop_orth clipper::RTop_orth::inverse | ( | ) | const |
Coord_orth clipper::RTop_orth::axis_coordinate_near | ( | const Coord_orth & | centre | ) | const |
return point on axis near the specified coordinate
centre | An arbitrary point. |
Coord_orth clipper::RTop_orth::screw_translation | ( | ) | const |
return screw translation
RTop_orth clipper::RTop_orth::identity | ( | ) | [static] |
RTop_orth clipper::RTop_orth::null | ( | ) | [static] |
return null (uninitialised) operator
Reimplemented from clipper::RTop<>.