FOX/ObjCryst++  1.10.X (development)
ObjCryst::AsymmetricUnit Class Reference

The basic description of spacegroup asymmetric unit. More...

Public Member Functions

 AsymmetricUnit ()
 Default Constructor.
 AsymmetricUnit (const SpaceGroup &spg)
 Constructor, for a given spacegroup.
void SetSpaceGroup (const SpaceGroup &spg)
 Assign a SpaceGroup and generate the corrsponding Xmax, Ymax, ZMax.
bool IsInAsymmetricUnit (const REAL x, const REAL y, const REAL z) const
 Test if (x,y,z) is in the asymmetric unit.
REAL Xmin () const
REAL Xmax () const
REAL Ymin () const
REAL Ymax () const
REAL Zmin () const
REAL Zmax () const

Private Attributes

REAL mXmin
REAL mXmax
REAL mYmin
REAL mYmax
REAL mZmin
REAL mZmax

Detailed Description

The basic description of spacegroup asymmetric unit.

Only xmin,xmax,ymin,ymax and zmin,zmax are recorded, thus resulting in a parallelepipedic unit with one (0,0,0) corner. It is not really 'asymmetric' since more than the crystallographic asymmetric unit can be included in it.

Currently the initialization of the asymmetric unit is done numerically, slowly. A faster algorithm should be used (using dichotomy), or we could switch to using a table of asymmetric units.

Definition at line 54 of file SpaceGroup.h.

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