Main Page | Namespace List | Class Hierarchy | Alphabetical List | Class List | File List | Namespace Members | Class Members | File Members | Related Pages

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.

 ~AsymmetricUnit ()
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.


Constructor & Destructor Documentation

ObjCryst::AsymmetricUnit::AsymmetricUnit  ) 
 

Default Constructor.

ObjCryst::AsymmetricUnit::AsymmetricUnit const SpaceGroup spg  ) 
 

Constructor, for a given spacegroup.

ObjCryst::AsymmetricUnit::~AsymmetricUnit  ) 
 


Member Function Documentation

bool ObjCryst::AsymmetricUnit::IsInAsymmetricUnit const REAL  x,
const REAL  y,
const REAL  z
const
 

Test if (x,y,z) is in the asymmetric unit.

void ObjCryst::AsymmetricUnit::SetSpaceGroup const SpaceGroup spg  ) 
 

Assign a SpaceGroup and generate the corrsponding Xmax, Ymax, ZMax.

REAL ObjCryst::AsymmetricUnit::Xmax  )  const
 

REAL ObjCryst::AsymmetricUnit::Xmin  )  const
 

REAL ObjCryst::AsymmetricUnit::Ymax  )  const
 

REAL ObjCryst::AsymmetricUnit::Ymin  )  const
 

REAL ObjCryst::AsymmetricUnit::Zmax  )  const
 

REAL ObjCryst::AsymmetricUnit::Zmin  )  const
 


Member Data Documentation

REAL ObjCryst::AsymmetricUnit::mXmax [private]
 

REAL ObjCryst::AsymmetricUnit::mXmin [private]
 

REAL ObjCryst::AsymmetricUnit::mYmax [private]
 

REAL ObjCryst::AsymmetricUnit::mYmin [private]
 

REAL ObjCryst::AsymmetricUnit::mZmax [private]
 

REAL ObjCryst::AsymmetricUnit::mZmin [private]
 


The documentation for this class was generated from the following file:
Generated on Tue Nov 14 15:05:23 2006 for ObjCryst++ by doxygen 1.3.6