/asu

C++ library for symmetry tranformations commonly used in crystallograpy

Primary LanguageC++GNU Lesser General Public License v3.0LGPL-3.0

asu

C++ library for symmetry tranformations commonly used in crystallograpy, depends on wmath.hpp https://github.com/1ykos/wmath

  • transformations to asymmetric unit in reciprocal space
  • hashing and encoding of miller indices
  • calculating offset from ewald sphere
  • resolution
  • direct cell and reciprocal cell conversions
  • transformations in real space is todo but the symmetry operators are already there