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37 /*! \libinternal \file
39 * Declares PreprocessingBondAtomType.
41 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
42 * \author Paul Bauer <paul.bauer.q@gmail.com>
44 * \ingroup module_preprocessing
46 #ifndef GMX_GMXPREPROCESS_GPP_BOND_ATOMTYPE_H
47 #define GMX_GMXPREPROCESS_GPP_BOND_ATOMTYPE_H
57 /*! \libinternal \brief
58 * Storage for all bonded atomtypes during simulation preprocessing.
60 class PreprocessingBondAtomType
63 PreprocessingBondAtomType();
64 ~PreprocessingBondAtomType();
66 //! Get number of defined bond atom types.
70 * Get name of atom from internal bond atom type number.
72 * \param[in] nt Internal number of atom type.
73 * \returns The optional type name.
75 std::optional<const char*> atomNameFromBondAtomType(int nt) const;
78 * Get bond atom type index for atom type name if present in the database, or NOTSET.
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.
84 * \param[in] str Input string to search type for.
85 * \returns Optional atomtype as integer.
87 std::optional<int> bondAtomTypeFromName(const std::string& str) const;
90 * Add a unique type to the database.
92 * \param[in] tab Symbol table.
93 * \param[in] name Atom name.
94 * \returns Index to the type in the database. If the type shares
95 * a name with an existing type, return the index of that type.
97 int addBondAtomType(t_symtab* tab, const std::string& name);
100 * If a value is within the range of the current types or not.
102 * \param[in] nt Value to check.
103 * \returns True if value is in range.
105 bool isSet(int nt) const;
109 //! Pimpl that holds the data.
110 std::unique_ptr<Impl> impl_;