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Vec3.h
1 #ifndef OPENMM_VEC3_H_
2 #define OPENMM_VEC3_H_
3
4 /* -------------------------------------------------------------------------- *
5 * OpenMM *
6 * -------------------------------------------------------------------------- *
7 * This is part of the OpenMM molecular simulation toolkit originating from *
8 * Simbios, the NIH National Center for Physics-Based Simulation of *
9 * Biological Structures at Stanford, funded under the NIH Roadmap for *
10 * Medical Research, grant U54 GM072970. See https://simtk.org. *
11 * *
12 * Portions copyright (c) 2008-2013 Stanford University and the Authors. *
13 * Authors: Peter Eastman *
14 * Contributors: *
15 * *
16 * Permission is hereby granted, free of charge, to any person obtaining a *
17 * copy of this software and associated documentation files (the "Software"), *
18 * to deal in the Software without restriction, including without limitation *
19 * the rights to use, copy, modify, merge, publish, distribute, sublicense, *
20 * and/or sell copies of the Software, and to permit persons to whom the *
21 * Software is furnished to do so, subject to the following conditions: *
22 * *
23 * The above copyright notice and this permission notice shall be included in *
24 * all copies or substantial portions of the Software. *
25 * *
26 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
27 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
28 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
29 * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
30 * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
31 * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
32 * USE OR OTHER DEALINGS IN THE SOFTWARE. *
33 * -------------------------------------------------------------------------- */
34
35 #include <cassert>
36 #include <iosfwd>
37
38 namespace OpenMM {
39
45 class Vec3 {
46 public:
50 Vec3() {
51 data[0] = data[1] = data[2] = 0.0;
52 }
56 Vec3(double x, double y, double z) {
57 data[0] = x;
58 data[1] = y;
59 data[2] = z;
60 }
61 double operator[](int index) const {
62 assert(index >= 0 && index < 3);
63 return data[index];
64 }
65 double& operator[](int index) {
66 assert(index >= 0 && index < 3);
67 return data[index];
68 }
69
70 bool operator==(const Vec3& rhs) const {
71 return (data[0] == rhs[0] && data[1] == rhs[1] && data[2] == rhs[2]);
72 }
73
74 bool operator!=(const Vec3& rhs) const {
75 return (data[0] != rhs[0] || data[1] != rhs[1] || data[2] != rhs[2]);
76 }
77
78 // Arithmetic operators
79
80 // unary plus
81 Vec3 operator+() const {
82 return Vec3(*this);
83 }
84
85 // plus
86 Vec3 operator+(const Vec3& rhs) const {
87 const Vec3& lhs = *this;
88 return Vec3(lhs[0] + rhs[0], lhs[1] + rhs[1], lhs[2] + rhs[2]);
89 }
90
91 Vec3& operator+=(const Vec3& rhs) {
92 data[0] += rhs[0];
93 data[1] += rhs[1];
94 data[2] += rhs[2];
95 return *this;
96 }
97
98 // unary minus
99 Vec3 operator-() const {
100 const Vec3& lhs = *this;
101 return Vec3(-lhs[0], -lhs[1], -lhs[2]);
102 }
103
104 // minus
105 Vec3 operator-(const Vec3& rhs) const {
106 const Vec3& lhs = *this;
107 return Vec3(lhs[0] - rhs[0], lhs[1] - rhs[1], lhs[2] - rhs[2]);
108 }
109
110 Vec3& operator-=(const Vec3& rhs) {
111 data[0] -= rhs[0];
112 data[1] -= rhs[1];
113 data[2] -= rhs[2];
114 return *this;
115 }
116
117 // scalar product
118 Vec3 operator*(double rhs) const {
119 const Vec3& lhs = *this;
120 return Vec3(lhs[0]*rhs, lhs[1]*rhs, lhs[2]*rhs);
121 }
122
123 Vec3& operator*=(double rhs) {
124 data[0] *= rhs;
125 data[1] *= rhs;
126 data[2] *= rhs;
127 return *this;
128 }
129
130 // scalar division
131 Vec3 operator/(double rhs) const {
132 const Vec3& lhs = *this;
133 double scale = 1.0/rhs;
134 return Vec3(lhs[0]*scale, lhs[1]*scale, lhs[2]*scale);
135 }
136
137 Vec3& operator/=(double rhs) {
138 double scale = 1.0/rhs;
139 data[0] *= scale;
140 data[1] *= scale;
141 data[2] *= scale;
142 return *this;
143 }
144
145 // dot product
146 double dot(const Vec3& rhs) const {
147 const Vec3& lhs = *this;
148 return lhs[0]*rhs[0] + lhs[1]*rhs[1] + lhs[2]*rhs[2];
149 }
150
151 // cross product
152 Vec3 cross(const Vec3& rhs) const {
153 return Vec3(data[1]*rhs[2]-data[2]*rhs[1], data[2]*rhs[0]-data[0]*rhs[2], data[0]*rhs[1]-data[1]*rhs[0]);
154 }
155
156 private:
157 double data[3];
158 };
159
160 template <class CHAR, class TRAITS>
161 std::basic_ostream<CHAR,TRAITS>& operator<<(std::basic_ostream<CHAR,TRAITS>& o, const Vec3& v) {
162 o<<'['<<v[0]<<", "<<v[1]<<", "<<v[2]<<']';
163 return o;
164 }
165
166 } // namespace OpenMM
167
168 #endif /*OPENMM_VEC3_H_*/
OpenMM::Vec3::operator+
Vec3 operator+(const Vec3 &rhs) const
Definition: Vec3.h:86
OpenMM::Vec3::operator[]
double operator[](int index) const
Definition: Vec3.h:61
OpenMM::Vec3::Vec3
Vec3()
Create a Vec3 whose elements are all 0.
Definition: Vec3.h:50
OpenMM::Vec3::operator*
Vec3 operator*(double rhs) const
Definition: Vec3.h:118
OpenMM::Vec3::operator+
Vec3 operator+() const
Definition: Vec3.h:81
OpenMM::Vec3::Vec3
Vec3(double x, double y, double z)
Create a Vec3 with specified x, y, and z components.
Definition: Vec3.h:56
OpenMM::Vec3::operator-
Vec3 operator-(const Vec3 &rhs) const
Definition: Vec3.h:105
OpenMM::Vec3::operator+=
Vec3 & operator+=(const Vec3 &rhs)
Definition: Vec3.h:91
OpenMM::Vec3::operator*=
Vec3 & operator*=(double rhs)
Definition: Vec3.h:123
OpenMM::Vec3::operator/=
Vec3 & operator/=(double rhs)
Definition: Vec3.h:137
OpenMM::Vec3::operator==
bool operator==(const Vec3 &rhs) const
Definition: Vec3.h:70
OpenMM::Vec3::operator-
Vec3 operator-() const
Definition: Vec3.h:99
OpenMM::Vec3
This class represents a three component vector.
Definition: Vec3.h:45
OpenMM::Vec3::cross
Vec3 cross(const Vec3 &rhs) const
Definition: Vec3.h:152
OpenMM::Vec3::dot
double dot(const Vec3 &rhs) const
Definition: Vec3.h:146
OpenMM::Vec3::operator-=
Vec3 & operator-=(const Vec3 &rhs)
Definition: Vec3.h:110
OpenMM::Vec3::operator/
Vec3 operator/(double rhs) const
Definition: Vec3.h:131
OpenMM::Vec3::operator!=
bool operator!=(const Vec3 &rhs) const
Definition: Vec3.h:74
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::Vec3::operator[]
double & operator[](int index)
Definition: Vec3.h:65