Class Scine::Utils::BSplines::MolecularSpline¶
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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
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Utils::PositionCollection
getPositions
(double u) const¶ Get the positions at a given coordinate along the spline.
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Utils::AtomCollection
at
(double u) const¶ Generate an AtomCollection at a given coordinate along the spline.
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Utils::PositionCollection