Package ffx.crystal

Class SpaceGroup

java.lang.Object
ffx.crystal.SpaceGroup
public class SpaceGroup extends Object
The Spacegroup class defines the symmetry of a crystal. There are 230 distinct space groups in three dimensions.
Since:
1.0
Author:
Michael J. Schnieders
See Also:

  • Field Details

    • number

      public final int number
      Space group number.

    • numPrimitiveSymEquiv

      public final int numPrimitiveSymEquiv
      Number of primitive symmetry equivalents.

    • shortName

      public final String shortName
      Space group name.

    • pointGroupName

      public final String pointGroupName
      Point group name. There are 32 distinct points groups, or crystal classes in three dimensions.

    • crystalSystem

      public final CrystalSystem crystalSystem
      Crystal system.

    • laueSystem

      public final LaueSystem laueSystem
      Laue group

    • pdbName

      public final String pdbName
      Space group name under the PDB convention.

    • symOps

      public final List<SymOp> symOps
      A List of SymOp instances.

    • respectsChirality

      public final boolean respectsChirality
      True for a Sohncke group (non-enantiogenic).

    • asuLimitOperators

      public final ASULimit[] asuLimitOperators
      Real space ASU limit operators.

    • latticeSystem

      public final LatticeSystem latticeSystem
      Lattice system.

  • Constructor Details

    • SpaceGroup

      protected SpaceGroup(int number, int numSymEquiv, int numPrimitiveSymEquiv, String shortName, String pointGroupName, String pdbName, CrystalSystem crystalSystem, LatticeSystem latticeSystem, LaueSystem laueSystem, ASULimit[] asuLimitOperators, double[] asuLimits, SymOp... symOps)
      Immutable SpaceGroup instances are made available only through the factory method so this constructor is private.
      Parameters:
      number - Space group number.
      numSymEquiv - Number of symmetry equivalents.
      numPrimitiveSymEquiv - Number of primitive symmetry equivalents.
      shortName - Short PDB name.
      pointGroupName - Point group name.
      pdbName - PDB space group name.
      crystalSystem - Crystal system.
      laueSystem - Laue System.
      asuLimitOperators - ASULimit instance.
      asuLimits - Assymetric unit limit.
      symOps - Symmetry operators.
      Since:
      1.0

  • Method Details

    • getNumberOfSymOps

      public int getNumberOfSymOps()
      Return the number of symmetry operators.
      Returns:
      the number of symmetry operators.
      Since:
      1.0

    • getSymOp

      public SymOp getSymOp(int i)
      Return the ith symmetry operator.
      Parameters:
      i - the symmetry operator number.
      Returns:
      the SymOp
      Since:
      1.0

    • respectsChirality

      public boolean respectsChirality()
      Check if the space group maintains chirality.
      Returns:
      Return true if chirality is respected.