Clipper
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#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 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 ftype & | a () const |
const ftype & | b () const |
const ftype & | c () const |
const ftype & | alpha () const |
const ftype & | beta () const |
const ftype & | gamma () const |
ftype | alpha_deg () const |
ftype | beta_deg () const |
ftype | gamma_deg () const |
String | format () const |
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 More... | |
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 |
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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 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 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 | |
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ftype | a_ |
ftype | b_ |
ftype | c_ |
ftype | alpha_ |
ftype | beta_ |
ftype | gamma_ |
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.
void clipper::Cell::init | ( | const Cell_descr & | cell_ | ) |
initialiser
Initialise the Cell object from a cell description.
cell_ | The cell descirption. |
bool clipper::Cell::is_null | ( | ) | const |
test if object has been initialised
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.
other | The other cell to compare. |
tol | The tolerance, in Angstroms. |