OpenMD 3.2
Molecular Dynamics in the Open
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CompositeShape.hpp
1/*
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3 * reserved.
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6 * modification, are permitted provided that the following conditions are met:
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9 * this list of conditions and the following disclaimer.
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11 * 2. Redistributions in binary form must reproduce the above copyright notice,
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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_COMPOSITESHAPE_HPP
49#define HYDRODYNAMICS_COMPOSITESHAPE_HPP
50
51#include <vector>
52
53#include "hydrodynamics/Shape.hpp"
54
55namespace OpenMD {
56 /**
57 * @class CompositeShape
58 * Combine composite pattern and visitor pattern
59 */
60 class CompositeShape : public Shape {
61 public:
62 CompositeShape();
63 virtual ~CompositeShape();
64 virtual bool isInterior(Vector3d pos);
65 virtual std::pair<Vector3d, Vector3d> getBoundingBox();
66 virtual bool hasAnalyticalSolution() { return false; }
67 virtual bool isComposite() { return true; }
68 virtual bool isSpherical() { return false; }
69 virtual bool isMesh() { return false; }
70
71 virtual HydroProp* getHydroProp(RealType viscosity);
72 void addShape(Shape* s) { shapes_.push_back(s); }
73 std::vector<Shape*> getShapes() { return shapes_; }
74 Vector3d getOrigin() { return origin_; }
75 void setOrigin(Vector3d o) { origin_ = o; }
76
77 private:
78 Vector3d origin_;
79 std::vector<Shape*> shapes_;
80 };
81} // namespace OpenMD
82
83#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.