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) 2010,2014,2018,2019, 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 #ifndef GMX_TOPOLOGY_ATOMPROP_H 38 #define GMX_TOPOLOGY_ATOMPROP_H 39 40 #include <string> 41 42 #include "gromacs/utility/basedefinitions.h" 43 #include "gromacs/utility/classhelpers.h" 44 #include "gromacs/utility/real.h" 45 46 enum 47 { 48 epropMass, 49 epropVDW, 50 epropDGsol, 51 epropElectroneg, 52 epropElement, 53 epropNR 54 }; 55 56 struct AtomProperty; 57 class ResidueType; 58 /*! \brief 59 * Holds all the atom property information loaded. 60 */ 61 class AtomProperties 62 { 63 public: 64 //! Default constructor. 65 AtomProperties(); 66 //! Default destructor 67 ~AtomProperties(); 68 69 /*! \brief 70 * Get element string from atom number. 71 * 72 * \param[in] atomNumber Atomnumber to check. 73 * \returns Name of the element. 74 * 75 * \todo This should be made const once the lazy 76 * implementation is done properly for the class. 77 */ 78 std::string elementFromAtomNumber(int atomNumber); 79 /*! \brief 80 * Get atom number from element string. 81 * 82 * \param[in] element Name of element. 83 * \returns AtomNumber that was being looked for. 84 * 85 * \todo This should be made const once the lazy 86 * implementation is done properly for the class. 87 */ 88 int atomNumberFromElement(const char* element); 89 /*! \brief 90 * Set atom property based on atomname. 91 * 92 * Extract a \p value from the database. Returns true 93 * if this is successful, or false if not. Sets default value 94 * in the later case. The first time this function is called 95 * for this property the database will be initialized. 96 * 97 * \param[in] eprop Property to set. 98 * \param[in] residueName Residue name for entry. 99 * \param[in] atomName Atom name for entry. 100 * \param[out] value New value to set or default. 101 * \returns If the operation has been succesful. 102 */ 103 bool setAtomProperty(int eprop, const std::string& residueName, const std::string& atomName, real* value); 104 /*! \brief 105 * Get handle to property. 106 * 107 * \param[in] eprop Which property we need a handle to. 108 * \returns Pointer to property entry. 109 */ 110 AtomProperty* prop(int eprop); 111 //! Get handle to residuetype library. 112 ResidueType* restype(); 113 114 private: 115 //! Implementation pointer. 116 class Impl; 117 118 gmx::PrivateImplPointer<Impl> impl_; 119 }; 120 121 #endif 122