#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) 2008-2013 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]; } bool operator==(const Vec3& rhs) const { return (data[0] == rhs[0] && data[1] == rhs[1] && data[2] == rhs[2]); } bool operator!=(const Vec3& rhs) const { return (data[0] != rhs[0] || data[1] != rhs[1] || data[2] != rhs[2]); } // 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]); } Vec3& operator+=(const Vec3& rhs) { data[0] += rhs[0]; data[1] += rhs[1]; data[2] += rhs[2]; return *this; } // 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]); } Vec3& operator-=(const Vec3& rhs) { data[0] -= rhs[0]; data[1] -= rhs[1]; data[2] -= rhs[2]; return *this; } // scalar product Vec3 operator*(double rhs) const { const Vec3& lhs = *this; return Vec3(lhs[0]*rhs, lhs[1]*rhs, lhs[2]*rhs); } Vec3& operator*=(double rhs) { data[0] *= rhs; data[1] *= rhs; data[2] *= rhs; return *this; } // scalar division Vec3 operator/(double rhs) const { const Vec3& lhs = *this; double scale = 1.0/rhs; return Vec3(lhs[0]*scale, lhs[1]*scale, lhs[2]*scale); } Vec3& operator/=(double rhs) { double scale = 1.0/rhs; data[0] *= scale; data[1] *= scale; data[2] *= scale; return *this; } // 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]; } // cross product Vec3 cross(const Vec3& rhs) const { 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]); } private: double data[3]; }; static Vec3 operator*(double lhs, Vec3 rhs) { return Vec3(rhs[0]*lhs, rhs[1]*lhs, rhs[2]*lhs); } template std::basic_ostream& operator<<(std::basic_ostream& o, const Vec3& v) { o<<'['<