Clipper
Public Member Functions | List of all members
clipper::Cell Class Reference

Cell object. More...

#include <cell.h>

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

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 More...
 
bool is_null () const
 test if object has been initialised More...
 
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
 
const ftypeb () const
 
const ftypec () const
 
const ftypealpha () const
 
const ftypebeta () const
 
const ftypegamma () const
 
ftype alpha_deg () const
 
ftype beta_deg () const
 
ftype gamma_deg () const
 
String format () const
 
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 More...
 
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
 
- Public Member Functions inherited from clipper::Cell_descr
 Cell_descr ()
 null constructor
 
 Cell_descr (const ftype &a, const ftype &b, const ftype &c, const ftype &alpha=90.0f, const ftype &beta=90.0f, const ftype &gamma=90.0f)
 constructor: from cell parameters More...
 
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 More...
 
ftype beta_deg () const
 get alpha in degrees More...
 
ftype gamma_deg () const
 get gamma in degrees More...
 
String format () const
 return formatted String representation More...
 

Additional Inherited Members

- Protected Attributes inherited from clipper::Cell_descr
ftype a_
 
ftype b_
 
ftype c_
 
ftype alpha_
 
ftype beta_
 
ftype gamma_
 

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_)

initialiser

Initialise the Cell object from a cell description.

Parameters
cell_The cell descirption.
bool clipper::Cell::is_null ( ) const

test if object has been initialised

Returns
true if the object has not been initalised.
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.

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