Clipper
Public Member Functions
clipper::Cell Class Reference

Cell object. More...

#include <cell.h>

Inheritance diagram for clipper::Cell:
clipper::Cell_descr clipper::CCell

List of all members.

Public Member Functions

 Cell ()
 null constructor: must initialise later
 Cell (const Cell_descr &cell_)
 constructor: takes a Cell descriptor
void init (const Cell_descr &cell_)
 initialiser
bool is_null () const
 test if object has been initialised
ftype a_star () const
 get a*
ftype b_star () const
 get b*
ftype c_star () const
 get c*
ftype alpha_star () const
 get alpha*
ftype beta_star () const
 get beta*
ftype gamma_star () const
 get gamma*
const ftypea () const
 get a
const ftypeb () const
 get b
const ftypec () const
 get c
const ftypealpha () const
 get alpha
const ftypebeta () const
 get beta
const ftypegamma () const
 get gamma
ftype alpha_deg () const
 get alpha in degrees
ftype beta_deg () const
 get alpha in degrees
ftype gamma_deg () const
 get gamma in degrees
String format () const
 return formatted String representation
const Cell_descrdescr () const
 return cell dimensions
const ftypevolume () const
 return cell volume
bool equals (const Cell &other, const ftype tol=1.0) const
 test equality with another cell
const Mat33matrix_orth () const
 return orthogonalisation matrix
const Mat33matrix_frac () const
 return fractionalisation matrix
const Metric_tensormetric_real () const
 return real space metric tensor
const Metric_tensormetric_reci () const
 return reciprocal space metric tensor
void debug () const

Detailed Description

Cell object.

The Cell class is the fully functional description of the unit cell. In addition to the cell parameters, it stores derived information including the cell volume, orthogonalising and fractionalising matrices, and the metric tensors.


Member Function Documentation

void clipper::Cell::init ( const Cell_descr cell_)
bool clipper::Cell::is_null ( ) const
ftype clipper::Cell::alpha_deg ( ) const

get alpha in degrees

Returns:
The cell angle in degrees

Reimplemented from clipper::Cell_descr.

ftype clipper::Cell::beta_deg ( ) const

get alpha in degrees

Returns:
The cell angle in degrees

Reimplemented from clipper::Cell_descr.

ftype clipper::Cell::gamma_deg ( ) const

get gamma in degrees

Returns:
The cell angle in degrees

Reimplemented from clipper::Cell_descr.

String clipper::Cell::format ( ) const

return formatted String representation

Returns:
A string describing the cell

Reimplemented from clipper::Cell_descr.

bool clipper::Cell::equals ( const Cell other,
const ftype  tol = 1.0 
) const

test equality with another cell

Two cells disagree if the difference in their orthogonalisation matrices is sufficient to map a reflection from one cell onto a different reflection in the other cell at the given tolerance, which is the resolution of the reflection in Angstroms.

Parameters:
otherThe other cell to compare.
tolThe tolerance, in Angstroms.

References is_null().

Referenced by clipper::HKL_data_base::init().


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