Package org.rcsb.cif.schema.core

Class SpaceGroupSymop

java.lang.Object
org.rcsb.cif.schema.DelegatingCategory.DelegatingCifCoreCategory
org.rcsb.cif.schema.core.SpaceGroupSymop
All Implemented Interfaces:
Category
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class SpaceGroupSymop
extends DelegatingCategory.DelegatingCifCoreCategory
The CATEGORY of data items used to describe symmetry equivalent sites in the crystal unit cell.

  • Constructor Details

  • Method Details

    • getOperationDescription

      public StrColumn getOperationDescription()
      An optional text description of a particular symmetry operation of the space group.
      Returns:
      StrColumn

    • getR

      public FloatColumn getR()
      A matrix containing the symmetry rotation operations of a space group | r11 r12 r13 | R = | r21 r22 r23 | | r31 r32 r33 |
      Returns:
      FloatColumn

    • getRT

      public FloatColumn getRT()
      The TRANSPOSE of the symmetry rotation matrix representing the point group opertions of the space group | r11 r21 r31 | RT = | r12 r22 r32 | | r13 r23 r33 |
      Returns:
      FloatColumn

    • getSeitzMatrix

      public FloatColumn getSeitzMatrix()
      A matrix containing the symmetry operations of a space group in 4x4 Seitz format. | r11 r12 r13 t1 | | R T | | r21 r22 r23 t2 | | 0 1 | | r31 r32 r33 t3 | | 0 0 0 1 |
      Returns:
      FloatColumn

    • getT

      public FloatColumn getT()
      A vector containing the symmetry translation operations of a space group.
      Returns:
      FloatColumn

    • getId

      public IntColumn getId()
      Index identifying each entry in the _space_group_symop.operation_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code 'n' in the geometry symmetry codes of the form 'n_pqr'. The identity operation (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be set to 1.
      Returns:
      IntColumn

    • getOperationXyz

      public StrColumn getOperationXyz()
      A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicitly all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used.
      Returns:
      StrColumn