MiniMol lightweight coordinate model object. More...
#include <minimol.h>
Public Types | |
enum | MODE { UNIQUE, ANY } |
Public Member Functions | |
MiniMol () | |
null constructor | |
MiniMol (const Spacegroup &spacegroup, const Cell &cell) | |
constructor: from spacegroup and cell | |
void | init (const Spacegroup &spacegroup, const Cell &cell) |
initialiser: from spacegroup and cell | |
const Cell & | cell () const |
get the cell | |
const Spacegroup & | spacegroup () const |
get the spacegroup | |
const MModel & | model () const |
explicitly get model | |
MModel & | model () |
explicitly set model | |
bool | is_null () const |
test for null model |
MiniMol lightweight coordinate model object.
A MiniMol object is a model (clipper::MModel) embedded in a crystal frame, i.e. with additional spacegroup and cell information.
The design of this object was inspired by and contributed to by Paul Emsley.
clipper::MiniMol::MiniMol | ( | const Spacegroup & | spacegroup, | |
const Cell & | cell | |||
) |
constructor: from spacegroup and cell
The object is constructed with no atoms.
spacegroup | the spacegroup. | |
cell | the cell. |
References init(), and clipper::message.
void clipper::MiniMol::init | ( | const Spacegroup & | spacegroup, | |
const Cell & | cell | |||
) |
initialiser: from spacegroup and cell
The object is initialised with no atoms.
spacegroup | the spacegroup. | |
cell | the cell. |
Reimplemented in clipper::CMiniMol.
Referenced by clipper::CMiniMol::init(), and MiniMol().