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35 #ifndef GMX_TOPOLOGY_RESIDUETYPES_H
36 #define GMX_TOPOLOGY_RESIDUETYPES_H
42 #include "gromacs/utility/basedefinitions.h"
44 /*! \brief Convenience type aliases
46 * These are not as useful as strong types, but they will
47 * help clarify usage to humans in some cases. */
49 using ResidueName = std::string;
50 using ResidueType = std::string;
56 //! Default constructor.
58 //! Default destructor.
62 * Return true if residue \p residueName is found or false otherwise.
64 * \param[in] residueName Residue name to search database for.
65 * \returns true if successful.
67 bool nameIndexedInResidueTypeMap(const ResidueName& residueName);
69 * Add entry to ResidueTypeMap if unique.
71 * \param[in] residueName Name of new residue.
72 * \param[in] residueType Type of new residue.
74 void addResidue(const ResidueName& residueName, const ResidueType& residueType);
76 * Checks if the indicated \p residueName if of \p residueType.
78 * \param[in] residueName Residue that should be checked.
79 * \param[in] residueType Which ResidueType the residue should have.
80 * \returns If the check was successful.
82 bool namedResidueHasType(const ResidueName& residueName, const ResidueType& residueType);
84 * Return the residue type if a residue with that name exists, or "Other"
86 * \param[in] residueName Name of the residue to search for.
87 * \returns The residue type of any matching residue, or "Other"
89 ResidueType typeOfNamedDatabaseResidue(const ResidueName& residueName);
91 * Return an optional residue type if a residue with that name exists
93 * \param[in] residueName Name of the residue to search for.
94 * \returns An optional containing the residue type of any matching residue
96 std::optional<ResidueType> optionalTypeOfNamedDatabaseResidue(const ResidueName& residueName);
99 //! Implementation pointer.
102 std::unique_ptr<Impl> impl_;