OpenMD 3.0
Molecular Dynamics in the Open
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Shape.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_SHAPE_HPP
46#define HYDRODYNAMICS_SHAPE_HPP
47
48#include <utility>
49
50#include "hydrodynamics/HydroProp.hpp"
51#include "math/Vector3.hpp"
52
53namespace OpenMD {
54 class Sphere;
55 class Ellipsoid;
56 class CompositeShape;
57 class Mesh;
58
59 /** @class Shape*/
60 class Shape {
61 public:
62 virtual ~Shape() = default;
63 std::string getName() { return name_; }
64 void setName(const std::string name) { name_ = name; }
65 virtual bool isInterior(Vector3d pos) = 0;
66 virtual std::pair<Vector3d, Vector3d> getBoundingBox() = 0;
67 virtual bool hasAnalyticalSolution() = 0;
68 virtual HydroProp* getHydroProp(RealType viscosity) = 0;
69 virtual Vector3d getOrigin() = 0;
70 virtual bool isComposite() = 0;
71 virtual bool isSpherical() = 0;
72 virtual bool isMesh() = 0;
73
74 private:
75 std::string name_;
76 };
77} // namespace OpenMD
78
79#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.