File Atom.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
class Atom
#include <Atom.h>

A basic atom in the chemical sense.

Public Functions

Atom(ElementType e = ElementType::none, Position p = Position(0, , ))

Construct a new Atom:: Atom object.

Parameters

  • e: The ElementType. [Default: None]

  • p: The Position. [Default: (0.0,0.0,0.0)]

ElementType getElementType() const

Getter for the ElementType.

Return

ElementType Returns the type of the atom.

const Position &getPosition() const

Getter for the Position.

Return

const Position& Returns the Position of the atom.

void setElementType(ElementType e)

Setter for the ElementType.

Parameters

  • e: The ElementType.

void setPosition(Position pos)

Setter for the Position.

Parameters

Private Members

ElementType element_
Position position_