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Feature Names

Here's the list of the standard feature names and how they will be added.

Following values are measured by calculate_lattice_structure.

  • "spacing": projected distance between the longitudinally adjacent molecules.
  • "twist": the twist angle between the longitudinally adjacent molecules in degrees.
  • "skew": the projected skew angle between the longitudinally adjacent molecules in degrees.
  • "rise": the projected rise angle between the laterally adjacent molecules in degrees.
  • "lateral-interval": the projected distance between the laterally adjacent molecules.
  • "radius": the radius as a cylinder measured from the spline.
  • "curve-index": a quantity η defined between -1 and 1 that represents whether the molecule is inside or outside the curve. η is calculated by taking the dot product of the second derivative of the spline and the vector from the spline to the molecule. Therefore, η > 0 means the molecule is inside the curve, and η < 0 means the molecule is outside the curve.
  • "lateral-angle": the angle formed by the left and right laterally adjacent molecules.
  • "elevation-angle": the angle formed by the vector pointing to the longitudinally adjacent molecule and the spline tangent vector.