extract_symmetry_info: Information on a specific space group

View source: R/symmetry.R

extract_symmetry_infoR Documentation

Information on a specific space group


Returns human-readable information on a specific input space group.





A character string. The extended Hermann-Mauguin symbol (e.g. 'P 1 1 21')


Crystallographic symmetry is fundamental in crystallography. It affects the way atoms are arranged in a unit cell, the pattern of reflections in reciprocal space and many other common occurrences in crystallography. This function returns a named list with human-readable character strings which detail key symmetry information.


infostring A named list with fields corresponding to those in the CCP4 symmetry library. The fields' name are:

  • NUMBER standard spacegroup number

  • BASISOP change of basis operator

  • CCP4 CCP4 spacegroup number e.g. 1003 (0 if not a CCP4 group)

  • HALL Hall symbol

  • xHM extended Hermann Mauguin symbol

  • OLD CCP4 spacegroup name (blank if not a CCP4 group)

  • LAUE Laue group symbol

  • PATT Patterson group symbol

  • PGRP Point group symbol

  • HKLASU reciprocal space asymmetric unit (with respect to standard setting)

  • MAPASU_CCP4 CCP4 real space asymmetric unit (with respect to standard setting. Negative ranges if not a CCP4 group)

  • MAPASU_ZERO origin based real space asymmetric unit (with respect to current setting)

  • MAPASU_NONZ non-origin based real space asymmetric uni (with respect to current setting)

  • CHESHIRE Cheshire cell (with respect to standard setting)

  • SYMOP list of primitive symmetry operators

  • CENOP list of centering operators


# This is the full information for space group number 19, P 21 21 21
SG <- translate_SG(19)
ltmp <- extract_symmetry_info(SG)

cry documentation built on Oct. 10, 2022, 9:06 a.m.