ObjCryst::AsymmetricUnit Class Reference

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

List of all members.

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

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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.

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

• SpaceGroup.h
• SpaceGroup.cpp