Clipper
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clipper::RTop_orth Class Reference

Orthogonal operator class. More...

#include <coords.h>

Inheritance diagram for clipper::RTop_orth:
clipper::RTop<>

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 More...
 
 RTop_orth (const std::vector< Coord_orth > &src, const std::vector< Coord_orth > &tgt, const std::vector< ftype > &wgt)
 constructor: from two vectors of Coord_orth More...
 
template<class T >
 RTop_orth (const T &src, const T &tgt)
 constructor: from two atom-list type objects More...
 
RTop_frac rtop_frac (const Cell &cell) const
 orthogonal-fractional conversion More...
 
RTop_orth inverse () const
 inverse operator More...
 
Coord_orth axis_coordinate_near (const Coord_orth &centre) const
 return point on axis near the specified coordinate More...
 
Coord_orth screw_translation () const
 return screw translation More...
 
- Public Member Functions inherited from clipper::RTop<>
 RTop ()
 null constructor
 
 RTop (const Mat33< T > &r)
 constructor: from rotation
 
 RTop (const Mat33< T > &r, const Vec3< T > &t)
 constructor: from rotation and translation
 
RTop< T > inverse () const
 inverse
 
bool equals (const RTop< T > &m, const T &tol) const
 test equality with some tolerance
 
const Mat33< T > & rot () const
 get rotation
 
Mat33< T > & rot ()
 set rotation
 
const Vec3< T > & trn () const
 get translation
 
Vec3< T > & trn ()
 set translation
 
bool is_null () const
 test for null operator
 
String format () const
 return formatted String representation
 

Static Public Member Functions

static RTop_orth identity ()
 return identity operator More...
 
static RTop_orth null ()
 return null (uninitialised) operator More...
 
- Static Public Member Functions inherited from clipper::RTop<>
static RTop< T > identity ()
 return identity operator
 
static RTop< T > null ()
 return identity operator
 

Detailed Description

Orthogonal operator class.

This class is used for any RT-operator which operates on orthogonal coordinates. For a full list of methods, see clipper::RTop

Constructor & Destructor Documentation

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.

Parameters
srcThe source list (i.e. the atoms to be transformed).
tgtThe target list (i.e. the fixed atoms).
clipper::RTop_orth::RTop_orth ( const std::vector< Coord_orth > &  src,
const std::vector< Coord_orth > &  tgt,
const std::vector< ftype > &  wgt 
)

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.

Parameters
srcThe source list (i.e. the atoms to be transformed).
tgtThe target list (i.e. the fixed atoms).
wgtThe weight to apply to each atom.
template<class T >
clipper::RTop_orth::RTop_orth ( const T &  src,
const T &  tgt 
)

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:

  • a size() method.
  • a [int] operator, with int ranging from 0 to size()-1.
  • the object returned by the [] operator must have a coord_orth() method. Suitable objects include a vector of Atom, or an Atom_list.

Member Function Documentation

RTop_frac clipper::RTop_orth::rtop_frac ( const Cell cell) const

orthogonal-fractional conversion

Parameters
cellThe cell concerned
Returns
The transformed coordinate.
RTop_orth clipper::RTop_orth::inverse ( ) const

inverse operator

Returns
The inverse of the operator.
Coord_orth clipper::RTop_orth::axis_coordinate_near ( const Coord_orth centre) const

return point on axis near the specified coordinate

Parameters
centreAn arbitrary point.
Returns
point on axis near the specified coordinate, 000 if rotation is zero
Coord_orth clipper::RTop_orth::screw_translation ( ) const

return screw translation

Returns
screw translation, 000 if rotation is zero
RTop_orth clipper::RTop_orth::identity ( )
static

return identity operator

Returns
The identity operator.
RTop_orth clipper::RTop_orth::null ( )
static

return null (uninitialised) operator

Returns
The null (uninitialised) operator.

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