OpenMD 3.0
Molecular Dynamics in the Open
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Sphere.hpp
1/*
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31 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#ifndef HYDRODYNAMICS_SPHERE_HPP
46#define HYDRODYNAMICS_SPHERE_HPP
47
48#include "hydrodynamics/Shape.hpp"
49#include "math/Vector3.hpp"
50
51namespace OpenMD {
52 /** @class Sphere */
53 class Sphere : public Shape {
54 public:
55 Sphere(Vector3d origin, RealType radius);
56 virtual bool isInterior(Vector3d pos);
57 virtual std::pair<Vector3d, Vector3d> getBoundingBox();
58
59 virtual bool hasAnalyticalSolution() { return true; }
60 virtual bool isComposite() { return false; }
61 virtual bool isSpherical() { return true; }
62 virtual bool isMesh() { return false; }
63
64 virtual HydroProp* getHydroProp(RealType viscosity);
65
66 virtual Vector3d getOrigin() { return origin_; }
67 RealType getRadius() { return radius_; }
68
69 private:
70 Vector3d origin_;
71 RealType radius_;
72 };
73} // namespace OpenMD
74
75#endif
Container for information about the hydrodynamic behavior of objects interacting with surroundings.
Definition HydroProp.hpp:74
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.