| extract_symmetry_info {cry} | R Documentation |
Information on a specific space group
Description
Returns human-readable information on a specific input space group.
Usage
extract_symmetry_info(SG)
Arguments
SG |
A character string. The extended Hermann-Mauguin symbol (e.g. 'P 1 1 21') |
Details
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.
Value
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
Examples
# This is the full information for space group number 19, P 21 21 21
SG <- translate_SG(19)
ltmp <- extract_symmetry_info(SG)
ltmp