OpenMD 3.0
Molecular Dynamics in the Open
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Vector2.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 MATH_VECTOR2_HPP
46#define MATH_VECTOR2_HPP
47
48#include <cassert>
49#include <cmath>
50
51#include "Vector.hpp"
52
53namespace OpenMD {
54
55 template<typename Real>
56 class Vector2 : public Vector<Real, 2> {
57 public:
58 typedef Real ElemType;
59 typedef Real* ElemPoinerType;
61
62 /** Constructs and initializes a Vector2 from x and y coordinates */
63 inline Vector2(Real x, Real y) {
64 this->data_[0] = x;
65 this->data_[1] = y;
66 }
67
68 /** Constructs and initializes from an array*/
69 inline Vector2(Real* array) : Vector<Real, 2>(array) {}
70
71 inline Vector2(const Vector<Real, 2>& v) : Vector<Real, 2>(v) {}
72
73 inline Vector2<Real>& operator=(const Vector<Real, 2>& v) {
74 if (this == &v) { return *this; }
76 return *this;
77 }
78
79 /**
80 * Returns reference of the first element of Vector2.
81 * @return reference of the first element of Vector2
82 */
83 inline Real& x() { return this->data_[0]; }
84
85 /**
86 * Returns the first element of Vector2.
87 * @return the first element of Vector2
88 */
89 inline Real x() const { return this->data_[0]; }
90
91 /**
92 * Returns reference of the second element of Vector2.
93 * @return reference of the second element of Vector2
94 */
95 inline Real& y() { return this->data_[1]; }
96
97 /**
98 * Returns the second element of Vector2.
99 * @return c the second element of Vector2
100 */
101 inline Real y() const { return this->data_[1]; }
102 };
103
104 /**
105 * Returns the linear indexing for size_t vectors. Compare to
106 * Rapaport's VLinear
107 *
108 * @param p first vector
109 * @param s second vector
110 */
111 inline std::size_t Vlinear(const Vector2<std::size_t>& p,
112 const Vector2<std::size_t>& s) {
113 return std::size_t(p.y() * s.x() + p.x());
114 }
115
116 typedef Vector2<int> Vector2i;
117
118 typedef Vector2<RealType> Vector2d;
119
120 const Vector2d V2Zero(0.0, 0.0);
121 const Vector2d V2X(1.0, 0.0);
122 const Vector2d V2Y(0.0, 1.0);
123
124} // namespace OpenMD
125
126#endif
Real x() const
Returns the first element of Vector2.
Definition Vector2.hpp:89
Real & y()
Returns reference of the second element of Vector2.
Definition Vector2.hpp:95
Vector2(Real *array)
Constructs and initializes from an array.
Definition Vector2.hpp:69
Vector2(Real x, Real y)
Constructs and initializes a Vector2 from x and y coordinates.
Definition Vector2.hpp:63
Real & x()
Returns reference of the first element of Vector2.
Definition Vector2.hpp:83
Real y() const
Returns the second element of Vector2.
Definition Vector2.hpp:101
Fix length vector class.
Definition Vector.hpp:78
Vector< Real, Dim > & operator=(const Vector< Real, Dim > &v)
copy assignment operator
Definition Vector.hpp:93
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
std::size_t Vlinear(const Vector2< std::size_t > &p, const Vector2< std::size_t > &s)
Returns the linear indexing for size_t vectors.
Definition Vector2.hpp:111