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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
56 /*! \libinternal \brief
57 * Storage for all bonded atomtypes during simulation preprocessing.
59 class PreprocessingBondAtomType
62 PreprocessingBondAtomType();
63 ~PreprocessingBondAtomType();
65 //! Get number of defined bond atom types.
69 * Get name of atom from internal bond atom type number.
71 * \param[in] nt Internal number of atom type.
72 * \returns The type name.
74 const char* atomNameFromBondAtomType(int nt) const;
77 * Get bond atom type index for atom type name if present in the database, or NOTSET.
79 * \todo The code should be changed to instead use a gmx::compat version
80 * of std::optional to return a handle to the element being searched,
81 * or an empty optional construct if the entry has not been found.
83 * \param[in] str Input string to search type for.
84 * \returns Atomtype as integer.
86 int bondAtomTypeFromName(const std::string& str) const;
89 * Add a complete new bond atom type.
91 * \param[in] tab Symbol table.
92 * \param[in] name Atom name.
93 * \returns The number of entries in database or the type number of an already set type.
95 int addBondAtomType(t_symtab* tab, const std::string& name);
98 * If a value is within the range of the current types or not.
100 * \param[in] nt Value to check.
101 * \returns True if value is in range.
103 bool isSet(int nt) const;
107 //! Pimpl that holds the data.
108 std::unique_ptr<Impl> impl_;