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v0.10.0 Enumerated Elements

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@douweschulte douweschulte released this 13 Aug 09:47
· 101 commits to master since this release
db6a05d
  • Moved from string based elements to enums see Element, this means that the Atom::set_element, Atom::element, and Term::element have changed
  • Deprecated the following functions Atom::atom_number, Atom::atomic_radius, Atom::covalent_bond_radii,
    and Atom::vanderwaals_radius the radius functions are replaced with Element::atomic_radius which contains
    all these measures in the struct AtomicRadius
  • Added Element::weight and Element::electro_negativity data
  • Implemented Extend for all levels in the PDB hierarchy
  • Implemented FromIterator for the PDB struct
  • Removed requirement for atom_site.pdbx_formal_charge, atom_site.group_PDB, atom_site.occupancy, and atom_site.B_iso_or_equiv for mmCIF files (thanks to #93)
  • Added support for SCALE, ORIGX, and MTRIX in mmCIF files (open and save)
  • Fixed ignoring some of the auth_* series of mmCIF columns, by giving them precedence over the label_* columns in seq_id and asym_id (thanks to #95)
  • Fixed remark-type-number 400 missing from the valid number list (thanks to #96)
  • Fixed a small bug in saving MtriX records (thanks to #96)