Class Scine::Utils::BSplines::MolecularSpline

class MolecularSpline

Class for a molecular trajectory saved as a B-spline. In principle, just a struct of a BSpline and a ElementTypeCollection.

Public Functions

Utils::PositionCollection getPositions(double u) const

Get the positions at a given coordinate along the spline.

Utils::AtomCollection at(double u) const

Generate an AtomCollection at a given coordinate along the spline.