#ifndef OPENMM_REALVEC_H_ #define OPENMM_REALVEC_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 "SimTKOpenMMRealType.h" #include "openmm/Vec3.h" #include #include namespace OpenMM { /** * This is identical to Vec3, except that the components are of type RealOpenMM, so * it can be compiled in either single or double precision. Automatic conversion * between this class and Vec3 is supported. */ class RealVec { public: /** * Create a RealVec whose elements are all 0. */ RealVec() { data[0] = data[1] = data[2] = 0.0; } /** * Create a RealVec with specified x, y, and z components. */ RealVec(RealOpenMM x, RealOpenMM y, RealOpenMM z) { data[0] = x; data[1] = y; data[2] = z; } /** * Create a RealVec from a Vec3. */ RealVec(Vec3 v) { data[0] = v[0]; data[1] = v[1]; data[2] = v[2]; } /** * Create a Vec3 from a RealVec. */ operator Vec3() const { return Vec3(data[0], data[1], data[2]); } RealOpenMM operator[](int index) const { assert(index >= 0 && index < 3); return data[index]; } RealOpenMM& operator[](int index) { assert(index >= 0 && index < 3); return data[index]; } // Arithmetic operators // unary plus RealVec operator+() const { return RealVec(*this); } // plus RealVec operator+(const RealVec& rhs) const { const RealVec& lhs = *this; return RealVec(lhs[0] + rhs[0], lhs[1] + rhs[1], lhs[2] + rhs[2]); } RealVec& operator+=(const RealVec& rhs) { data[0] += rhs[0]; data[1] += rhs[1]; data[2] += rhs[2]; return *this; } // unary minus RealVec operator-() const { const RealVec& lhs = *this; return RealVec(-lhs[0], -lhs[1], -lhs[2]); } // minus RealVec operator-(const RealVec& rhs) const { const RealVec& lhs = *this; return RealVec(lhs[0] - rhs[0], lhs[1] - rhs[1], lhs[2] - rhs[2]); } RealVec& operator-=(const RealVec& rhs) { data[0] -= rhs[0]; data[1] -= rhs[1]; data[2] -= rhs[2]; return *this; } // scalar product RealVec operator*(RealOpenMM rhs) const { const RealVec& lhs = *this; return RealVec(lhs[0]*rhs, lhs[1]*rhs, lhs[2]*rhs); } RealVec& operator*=(RealOpenMM rhs) { data[0] *= rhs; data[1] *= rhs; data[2] *= rhs; return *this; } // scalar division RealVec operator/(double rhs) const { const RealVec& lhs = *this; double scale = 1.0/rhs; return RealVec(lhs[0]*scale, lhs[1]*scale, lhs[2]*scale); } RealVec& operator/=(double rhs) { double scale = 1.0/rhs; data[0] *= scale; data[1] *= scale; data[2] *= scale; return *this; } // dot product RealOpenMM dot(const RealVec& rhs) const { const RealVec& lhs = *this; return lhs[0]*rhs[0] + lhs[1]*rhs[1] + lhs[2]*rhs[2]; } // cross product RealVec cross(const RealVec& rhs) const { return RealVec(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: RealOpenMM data[3]; }; template std::basic_ostream& operator<<(std::basic_ostream& o, const RealVec& v) { o<<'['<