File MolecularSpline.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

namespace BSplines

class MolecularSpline

#include <MolecularSpline.h>

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

Public Functions

MolecularSpline()

MolecularSpline(Utils::ElementTypeCollection elements, BSpline spline)

const Utils::ElementTypeCollection &getElements() const

BSpline &getBSpline()

const BSpline &getBSpline() const

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.

Private Members

Utils::ElementTypeCollection elements_

BSpline spline_ = {}