Changes for version 0.15

  • New methods: distance, angle, dihedral
  • New module: Chemistry::InternalCoords::Builder

Modules

Represent the position of an atom using internal coordinates and convert it to Cartesian coordinates. For generating an internal coordinate representation (aka a Z-matrix) of a molecule from its Cartesian coordinates, see the Chemistry::InternalCoords::Builder module.
Build a Z-matrix from cartesian coordinates