Package ffx.crystal

@ParametersAreNonnullByDefault package ffx.crystal
The Crystal package implements space group symmetry and periodic boundary condition support.
Michael J. Schnieders
  • Class
    Enumeration 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.