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.

Todo:: 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:

Public Member Functions

Private Attributes

Detailed Description