ObjCryst::AsymmetricUnit Class Reference
The basic description of spacegroup asymmetric unit.
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List of all members.
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 |
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| ObjCryst::AsymmetricUnit::AsymmetricUnit |
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const SpaceGroup & |
spg |
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Constructor, for a given spacegroup.
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Member Function Documentation
| bool ObjCryst::AsymmetricUnit::IsInAsymmetricUnit |
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const REAL |
x, |
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const REAL |
y, |
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const REAL |
z |
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const |
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Test if (x,y,z) is in the asymmetric unit.
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| void ObjCryst::AsymmetricUnit::SetSpaceGroup |
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const SpaceGroup & |
spg |
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Assign a SpaceGroup and generate the corrsponding Xmax, Ymax, ZMax.
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| REAL ObjCryst::AsymmetricUnit::Xmax |
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const |
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| REAL ObjCryst::AsymmetricUnit::Xmin |
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const |
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| REAL ObjCryst::AsymmetricUnit::Ymax |
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const |
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| REAL ObjCryst::AsymmetricUnit::Ymin |
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const |
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| REAL ObjCryst::AsymmetricUnit::Zmax |
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const |
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| REAL ObjCryst::AsymmetricUnit::Zmin |
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const |
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Member Data Documentation
The documentation for this class was generated from the following file:
Generated on Tue Nov 14 15:05:23 2006 for ObjCryst++ by
1.3.6