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ObjCryst::AsymmetricUnit Class Reference

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

#include <SpaceGroup.h>

List of all members.

Public Methods

 AsymmetricUnit ()
 Default Constructor.

 AsymmetricUnit (const SpaceGroup &spg)
 Constructor, for a given spacegroup.

 ~AsymmetricUnit ()
void SetSpaceGroup (const SpaceGroup &spg)
 Assign a SpaceGroup and generate the corrsponding Xmax, Ymax, ZMax.

bool IsInAsymmetricUnit (const double x, const double y, const double z) const
 Test if (x,y,z) is in the asymmetric unit.

double Xmin () const
double Xmax () const
double Ymin () const
double Ymax () const
double Zmin () const
double Zmax () const

Private Attributes

double mXmin
double mXmax
double mYmin
double mYmax
double mZmin
double 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.


The documentation for this class was generated from the following file:
Generated on Wed Nov 14 19:48:36 2001 for ObjCryst++ by doxygen1.2.11.1 written by Dimitri van Heesch, © 1997-2001