OpenMD 3.2
Molecular Dynamics in the Open
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Sphere.hpp
1/*
2 * Copyright (c) 2004-present, The University of Notre Dame. All rights
3 * reserved.
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6 * modification, are permitted provided that the following conditions are met:
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17 * this software without specific prior written permission.
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31 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32 * research, please cite the following paper when you publish your work:
33 *
34 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
35 *
36 * Good starting points for code and simulation methodology are:
37 *
38 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
39 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
40 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
41 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
42 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
43 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
44 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
45 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
46 */
47
48#ifndef HYDRODYNAMICS_SPHERE_HPP
49#define HYDRODYNAMICS_SPHERE_HPP
50
51#include "hydrodynamics/Shape.hpp"
52#include "math/Vector3.hpp"
53
54namespace OpenMD {
55 /** @class Sphere */
56 class Sphere : public Shape {
57 public:
58 Sphere(Vector3d origin, RealType radius);
59 virtual bool isInterior(Vector3d pos);
60 virtual std::pair<Vector3d, Vector3d> getBoundingBox();
61
62 virtual bool hasAnalyticalSolution() { return true; }
63 virtual bool isComposite() { return false; }
64 virtual bool isSpherical() { return true; }
65 virtual bool isMesh() { return false; }
66
67 virtual HydroProp* getHydroProp(RealType viscosity);
68
69 virtual Vector3d getOrigin() { return origin_; }
70 RealType getRadius() { return radius_; }
71
72 private:
73 Vector3d origin_;
74 RealType radius_;
75 };
76} // namespace OpenMD
77
78#endif
Container for information about the hydrodynamic behavior of objects interacting with surroundings.
Definition HydroProp.hpp:77
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.