#ifndef OPENMM_VEC3_H_ #define OPENMM_VEC3_H_ /* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit originating from * * Simbios, the NIH National Center for Physics-Based Simulation of * * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * * Portions copyright (c) 2008 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * * Permission is hereby granted, free of charge, to any person obtaining a * * copy of this software and associated documentation files (the "Software"), * * to deal in the Software without restriction, including without limitation * * the rights to use, copy, modify, merge, publish, distribute, sublicense, * * and/or sell copies of the Software, and to permit persons to whom the * * Software is furnished to do so, subject to the following conditions: * * * * The above copyright notice and this permission notice shall be included in * * all copies or substantial portions of the Software. * * * * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * * USE OR OTHER DEALINGS IN THE SOFTWARE. * * -------------------------------------------------------------------------- */ #include #include namespace OpenMM { /** * This class represents a three component vector. It is used for storing positions, * velocities, and forces. */ class Vec3 { public: /** * Create a Vec3 whose elements are all 0. */ Vec3() { data[0] = data[1] = data[2] = 0.0; } /** * Create a Vec3 with specified x, y, and z components. */ Vec3(double x, double y, double z) { data[0] = x; data[1] = y; data[2] = z; } double operator[](int index) const { assert(index >= 0 && index < 3); return data[index]; } double& operator[](int index) { assert(index >= 0 && index < 3); return data[index]; } // Arithmetic operators // unary plus Vec3 operator+() const { return Vec3(*this); } // plus Vec3 operator+(const Vec3& rhs) const { const Vec3& lhs = *this; return Vec3(lhs[0] + rhs[0], lhs[1] + rhs[1], lhs[2] + rhs[2]); } // unary minus Vec3 operator-() const { const Vec3& lhs = *this; return Vec3(-lhs[0], -lhs[1], -lhs[2]); } // minus Vec3 operator-(const Vec3& rhs) const { const Vec3& lhs = *this; return Vec3(lhs[0] - rhs[0], lhs[1] - rhs[1], lhs[2] - rhs[2]); } // dot product double dot(const Vec3& rhs) const { const Vec3& lhs = *this; return lhs[0]*rhs[0] + lhs[1]*rhs[1] + lhs[2]*rhs[2]; } private: double data[3]; }; template std::basic_ostream& operator<<(std::basic_ostream& o, const Vec3& v) { o<<'['<