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35 #ifndef GMX_TOPOLOGY_RESIDUETYPES_H
36 #define GMX_TOPOLOGY_RESIDUETYPES_H
39 #include <unordered_map>
41 #include "gromacs/utility/basedefinitions.h"
42 #include "gromacs/utility/stringutil.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;
53 /*! \brief Maps residue names to residue types
55 * The contents are typically loaded from share/top/residuetypes.dat
56 * or similar file provided in the users's working directory.
58 using ResidueTypeMap =
59 std::unordered_map<ResidueName, ResidueType, std::hash<ResidueName>, gmx::EqualCaseInsensitive>;
62 * Add entry to ResidueTypeMap if unique.
64 * \param[in] residueTypeMap Map to which to add new name+type entry
65 * \param[in] residueName Name of new residue.
66 * \param[in] residueType Type of new residue.
68 void addResidue(ResidueTypeMap* residueTypeMap, const ResidueName& residueName, const ResidueType& residueType);
70 /*! \brief Returns a ResidueTypeMap filled from a file
72 * The value of the parameter is typically "residuetypes.dat" which
73 * treats that as a GROMACS library file, ie. loads it from the working
74 * directory or from "share/top" corresponding to the sourced GMXRC.
76 * \param[in] residueTypesDatFilename Library file to read and from which to fill the returned map
78 ResidueTypeMap residueTypeMapFromLibraryFile(const std::string& residueTypesDatFilename);
81 * Checks if the indicated \p residueName is of \p residueType.
83 * \param[in] residueTypeMap Map to search
84 * \param[in] residueName Residue that should be checked.
85 * \param[in] residueType Which ResidueType the residue should have.
86 * \returns If the check was successful.
88 bool namedResidueHasType(const ResidueTypeMap& residueTypeMap,
89 const ResidueName& residueName,
90 const ResidueType& residueType);
93 * Return the residue type if a residue with that name exists, or "Other"
95 * \param[in] residueTypeMap Map to search
96 * \param[in] residueName Name of the residue to search for.
97 * \returns The residue type of any matching residue, or "Other"
99 ResidueType typeOfNamedDatabaseResidue(const ResidueTypeMap& residueTypeMap, const ResidueName& residueName);