Package ffx.crystal
@ParametersAreNonnullByDefault
package ffx.crystal
The Crystal package implements space group symmetry and periodic boundary condition support.
- Since:
- 1.0
- Author:
- Michael J. Schnieders
-
ClassDescriptionEnumeration of the different asymmetric unit limit operators.The Crystal class encapsulates the lattice parameters and space group that describe the geometry and symmetry of a crystal.The CrystalPotential interface extends Potential to provide methods that change the periodic boundary conditions and symmetry via a Crystal instance.Enumeration of the 7 crystal systems.The HKL class represents a single reflection.Enumeration of the 7 lattice systems.Enumeration of the different Laue systems.The NCSCrystal class extends Crystal to support non-crystallographic symmetry (NCS).Class to represent a reflection list.The ReflectionSpline class represents a reflection spline basis.The ReplicatesCrystal class extends Crystal to generate additional symmetry operators needed to describe a "replicated" super-cell.The Resolution class encapsulates the sampling limits and resolution limits for a given crystal and/or data set.The Spacegroup class defines the symmetry of a crystal.This class holds the functionality to convert between equivalent space groups.The SpaceGroupDefinitions class defines the 230 distinct space groups in three dimensions.The SymOp class defines the rotation and translation of a single symmetry operator.