1 /* 2 * This file is part of the GROMACS molecular simulation package. 3 * 4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands. 5 * Copyright (c) 2001-2004, The GROMACS development team. 6 * Copyright (c) 2011,2014,2015,2018,2019, by the GROMACS development team, led by 7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, 8 * and including many others, as listed in the AUTHORS file in the 9 * top-level source directory and at http://www.gromacs.org. 10 * 11 * GROMACS is free software; you can redistribute it and/or 12 * modify it under the terms of the GNU Lesser General Public License 13 * as published by the Free Software Foundation; either version 2.1 14 * of the License, or (at your option) any later version. 15 * 16 * GROMACS is distributed in the hope that it will be useful, 17 * but WITHOUT ANY WARRANTY; without even the implied warranty of 18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 19 * Lesser General Public License for more details. 20 * 21 * You should have received a copy of the GNU Lesser General Public 22 * License along with GROMACS; if not, see 23 * http://www.gnu.org/licenses, or write to the Free Software Foundation, 24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 25 * 26 * If you want to redistribute modifications to GROMACS, please 27 * consider that scientific software is very special. Version 28 * control is crucial - bugs must be traceable. We will be happy to 29 * consider code for inclusion in the official distribution, but 30 * derived work must not be called official GROMACS. Details are found 31 * in the README & COPYING files - if they are missing, get the 32 * official version at http://www.gromacs.org. 33 * 34 * To help us fund GROMACS development, we humbly ask that you cite 35 * the research papers on the package. Check out http://www.gromacs.org. 36 */ 37 /*! \libinternal \file 38 * \brief 39 * Declares PreprocessingBondAtomType. 40 * 41 * \author David van der Spoel <david.vanderspoel@icm.uu.se> 42 * \author Paul Bauer <paul.bauer.q@gmail.com> 43 * \inlibraryapi 44 * \ingroup module_preprocessing 45 */ 46 #ifndef GMX_GMXPREPROCESS_GPP_BOND_ATOMTYPE_H 47 #define GMX_GMXPREPROCESS_GPP_BOND_ATOMTYPE_H 48 49 #include <cstdio> 50 51 #include <string> 52 53 #include "gromacs/utility/classhelpers.h" 54 55 struct t_symtab; 56 57 /*! \libinternal \brief 58 * Storage for all bonded atomtypes during simulation preprocessing. 59 */ 60 class PreprocessingBondAtomType 61 { 62 public: 63 PreprocessingBondAtomType(); 64 ~PreprocessingBondAtomType(); 65 66 //! Get number of defined bond atom types. 67 size_t size() const; 68 69 /*! \brief 70 * Get name of atom from internal bond atom type number. 71 * 72 * \param[in] nt Internal number of atom type. 73 * \returns The type name. 74 */ 75 const char* atomNameFromBondAtomType(int nt) const; 76 77 /*! \brief 78 * Get bond atom type index for atom type name if present in the database, or NOTSET. 79 * 80 * \todo The code should be changed to instead use a gmx::compat version 81 * of std::optional to return a handle to the element being searched, 82 * or an empty optional construct if the entry has not been found. 83 * 84 * \param[in] str Input string to search type for. 85 * \returns Atomtype as integer. 86 */ 87 int bondAtomTypeFromName(const std::string& str) const; 88 89 /*! \brief 90 * Add a complete new bond atom type. 91 * 92 * \param[in] tab Symbol table. 93 * \param[in] name Atom name. 94 * \returns The number of entries in database or the type number of an already set type. 95 */ 96 int addBondAtomType(t_symtab* tab, const std::string& name); 97 98 /*! \brief 99 * If a value is within the range of the current types or not. 100 * 101 * \param[in] nt Value to check. 102 * \returns True if value is in range. 103 */ 104 bool isSet(int nt) const; 105 106 private: 107 class Impl; 108 //! Pimpl that holds the data. 109 gmx::PrivateImplPointer<Impl> impl_; 110 }; 111 112 #endif 113