Package ffx.crystal

Class SpaceGroupInfo

java.lang.Object
ffx.crystal.SpaceGroupInfo
public class SpaceGroupInfo extends Object
Information about the 230 space groups.

  • Field Summary

    Fields
    Modifier and Type
    Field
    Description
    static final double[]
    csdPercent
    Space group frequency ranking for the 1,231,510 CSD structures for which the space group is fully defined.
    static final String[]
    pdbSpaceGroupNames
    PDB space group names.
    static final HashMap<String,String>
    rank
    PDB space group ranking (as of Feb. 2017).
    static final String[]
    spaceGroupNames
    Names of the 230 three-dimensional space groups.

  • Method Summary

    Modifier and Type
    Method
    Description
    static double
    getCCDCPercent(int spaceGroup)
    Return the given space group representation in the CCDC.
    static int
    getPDBRank(SpaceGroup sg)
    PDB space group ranking (as of Feb. 2017).
    static boolean
    isSohnckeGroup(int number)
    Sohncke groups respect chiral molecules (i.e., non-enantiogenic) and include space group numbers: 1, 3-5, 16-24, 75-80, 89-98, 143-146, 149-155, 168-173, 177-182, 195-199 and 207-214.
    static String
    pdb2ShortName(String pdbName)
    Returns the space group name for the given PDB name.

    Methods inherited from class java.lang.Object

    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

  • Field Details

    • spaceGroupNames

      public static final String[] spaceGroupNames
      Names of the 230 three-dimensional space groups.
      Since:
      1.0

    • csdPercent

      public static final double[] csdPercent
      Space group frequency ranking for the 1,231,510 CSD structures for which the space group is fully defined. Statistics for enantiomorphous space groups are as reported in the CSD.

      965,978 (78%) of structures adopt centrosymmetric space groups.

      265,597 (22%) adopt non-centrosymmetric space groups.

      199,748 (16%) structures adopt Sohncke space groups.

      As of January 2023.

    • rank

      public static final HashMap<String,String> rank
      PDB space group ranking (as of Feb. 2017).

    • pdbSpaceGroupNames

      public static final String[] pdbSpaceGroupNames
      PDB space group names.

  • Method Details

    • getPDBRank

      public static int getPDBRank(SpaceGroup sg)
      PDB space group ranking (as of Feb. 2017).

      Note that a ranking of 97 or higher indicates the space group has not been observed.

      Parameters:
      sg - a SpaceGroup instance.
      Returns:
      the PDB space group ranking.

    • getCCDCPercent

      public static double getCCDCPercent(int spaceGroup)
      Return the given space group representation in the CCDC.
      Parameters:
      spaceGroup - The space group (from 1 to 230).
      Returns:
      Return the percentage.

    • pdb2ShortName

      public static String pdb2ShortName(String pdbName)
      Returns the space group name for the given PDB name.
      Parameters:
      pdbName - PDB space group name.
      Returns:
      A short space group name.
      Since:
      1.0

    • isSohnckeGroup

      public static boolean isSohnckeGroup(int number)
      Sohncke groups respect chiral molecules (i.e., non-enantiogenic) and include space group numbers: 1, 3-5, 16-24, 75-80, 89-98, 143-146, 149-155, 168-173, 177-182, 195-199 and 207-214.
      Parameters:
      number - Space group number.
      Returns:
      true if the space group is a Sohncke Group.