1 /* 2 * This file is part of the GROMACS molecular simulation package. 3 * 4 * Copyright (c) 2020,2021, by the GROMACS development team, led by 5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, 6 * and including many others, as listed in the AUTHORS file in the 7 * top-level source directory and at http://www.gromacs.org. 8 * 9 * GROMACS is free software; you can redistribute it and/or 10 * modify it under the terms of the GNU Lesser General Public License 11 * as published by the Free Software Foundation; either version 2.1 12 * of the License, or (at your option) any later version. 13 * 14 * GROMACS is distributed in the hope that it will be useful, 15 * but WITHOUT ANY WARRANTY; without even the implied warranty of 16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 17 * Lesser General Public License for more details. 18 * 19 * You should have received a copy of the GNU Lesser General Public 20 * License along with GROMACS; if not, see 21 * http://www.gnu.org/licenses, or write to the Free Software Foundation, 22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 23 * 24 * If you want to redistribute modifications to GROMACS, please 25 * consider that scientific software is very special. Version 26 * control is crucial - bugs must be traceable. We will be happy to 27 * consider code for inclusion in the official distribution, but 28 * derived work must not be called official GROMACS. Details are found 29 * in the README & COPYING files - if they are missing, get the 30 * official version at http://www.gromacs.org. 31 * 32 * To help us fund GROMACS development, we humbly ask that you cite 33 * the research papers on the package. Check out http://www.gromacs.org. 34 */ 35 /*! \file 36 * \brief 37 * Declares nblib ParticleTypes 38 * 39 * \author Victor Holanda <victor.holanda@cscs.ch> 40 * \author Joe Jordan <ejjordan@kth.se> 41 * \author Prashanth Kanduri <kanduri@cscs.ch> 42 * \author Sebastian Keller <keller@cscs.ch> 43 * \author Artem Zhmurov <zhmurov@gmail.com> 44 * 45 * \inpublicapi 46 * \ingroup nblib 47 */ 48 #ifndef NBLIB_PARTICLETYPE_H 49 #define NBLIB_PARTICLETYPE_H 50 51 #include <string> 52 53 #include "nblib/util/util.hpp" 54 #include "nblib/basicdefinitions.h" 55 56 namespace nblib 57 { 58 class TopologyBuilder; 59 60 //! Named type for particle type name 61 using ParticleTypeName = StrongType<std::string, struct ParticleTypeNameParameter>; 62 //! Named type for particle mass 63 using Mass = StrongType<real, struct MassParameter>; 64 65 /*! \brief Class that represents the particle type. 66 * 67 * The particle type is used in lookup tables for masses, non-bonded parameters, etc. 68 * Every particle has to assigned an atom type. 69 */ 70 class ParticleType final 71 { 72 public: 73 /*! \brief Constructor with explicit name and mass specification. 74 * 75 * \param[in] name The unique name to reference the particle type. 76 * \param[in] mass The mass of the particle of this type. 77 */ 78 ParticleType(ParticleTypeName name, Mass mass); 79 80 //! Get the type name 81 [[nodiscard]] ParticleTypeName name() const; 82 83 //! Get the mass 84 [[nodiscard]] Mass mass() const; 85 86 private: 87 //! The name 88 ParticleTypeName name_; 89 //! The mass 90 Mass mass_; 91 }; 92 93 /*! \brief Comparison operator 94 * 95 * \param[in] a First type. 96 * \param[in] b Second type. 97 * \returns If the types are identical. 98 */ 99 bool operator==(const ParticleType& a, const ParticleType& b); 100 101 } // namespace nblib 102 #endif // NBLIB_PARTICLETYPE_H 103