#include <cell.h>
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 ftype & | a () const |
| get a | |
| const ftype & | b () const |
| get b | |
| const ftype & | c () const |
| get c | |
| const ftype & | alpha () const |
| get alpha | |
| const ftype & | beta () const |
| get beta | |
| const ftype & | gamma () 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_descr & | descr () const |
| return cell dimensions | |
| const ftype & | volume () const |
| return cell volume | |
| bool | equals (const Cell &other, const ftype tol=1.0) const |
| test equality with another cell | |
| const Mat33 & | matrix_orth () const |
| return orthogonalisation matrix | |
| const Mat33 & | matrix_frac () const |
| return fractionalisation matrix | |
| const Metric_tensor & | metric_real () const |
| return real space metric tensor | |
| const Metric_tensor & | metric_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_ | ) |
initialiser
Initialise the Cell object from a cell description.
- Parameters:
-
cell_ The cell descirption.
References a(), clipper::Cell_descr::a(), a_star(), alpha(), clipper::Cell_descr::alpha(), alpha_star(), b(), clipper::Cell_descr::b(), b_star(), beta(), clipper::Cell_descr::beta(), beta_star(), c(), clipper::Cell_descr::c(), c_star(), gamma(), clipper::Cell_descr::gamma(), gamma_star(), clipper::Mat33< T >::inverse(), and is_null().
Referenced by Cell().
| bool clipper::Cell::is_null | ( | ) | const |
test if object has been initialised
- Returns:
- true if the object has not been initalised.
Referenced by equals(), clipper::HKL_info::init(), clipper::HKL_data_base::init(), clipper::CGrid_sampling::init(), clipper::CNXmap_operator< T >::init(), clipper::CXmap< T >::init(), clipper::CHKL_data< T >::init(), clipper::CHKL_info::init(), init(), clipper::Xmap_base::is_null(), clipper::HKL_info::is_null(), and clipper::HKL_data_base::is_null().
| ftype clipper::Cell::alpha_deg | ( | ) | const |
| ftype clipper::Cell::beta_deg | ( | ) | const |
| ftype clipper::Cell::gamma_deg | ( | ) | const |
| String clipper::Cell::format | ( | ) | const |
return formatted String representation
- Returns:
- A string describing the cell
Reimplemented from clipper::Cell_descr.
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:
-
other The other cell to compare. tol The tolerance, in Angstroms.
References is_null().
Referenced by clipper::HKL_data_base::init().
The documentation for this class was generated from the following files:
- cell.h
- cell.cpp
