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C++ library for symmetry tranformations commonly used in crystallograpy

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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

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C++ library for symmetry tranformations commonly used in crystallograpy

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