src/gromacs/topology/residuetypes.h

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  35 #ifndef GMX_TOPOLOGY_RESIDUETYPES_H
  36 #define GMX_TOPOLOGY_RESIDUETYPES_H
  37
  38 #include <string>
  39
  40 #include "gromacs/compat/optional.h"
  41 #include "gromacs/utility/basedefinitions.h"
  42 #include "gromacs/utility/classhelpers.h"
  43
  44 struct ResidueTypeEntry;
  45
  46 class ResidueType
  47 {
  48     public:
  49         //! Default constructor.
  50         ResidueType();
  51         //! Default destructor.
  52         ~ResidueType();
  53
  54         //! Get handle to underlying residue type data.
  55         ResidueTypeEntry *ResidueTypes();
  56
  57         //! Get number of entries in ResidueTypes.
  58         int numberOfEntries() const;
  59         /*! \brief
  60          * Return true if residue \p residueName is found or false otherwise.
  61          *
  62          * \param[in] residueName Residue name to search database for.
  63          * \returns true if successful.
  64          */
  65         bool nameIndexedInResidueTypes(const std::string &residueName);
  66         /*! \brief
  67          * Add entry to ResidueTypes if unique.
  68          *
  69          * \param[in] residueName Name of new residue.
  70          * \param[in] residueType Type of new residue.
  71          */
  72         void addResidue(const std::string &residueName, const std::string &residueType);
  73         /*! \brief
  74          * Checks if the indicated \p residueName if of \p residueType.
  75          *
  76          * \param[in] residueName Residue that should be checked.
  77          * \param[in] residueType Which ResidueType the residue should have.
  78          * \returns If the check was successful.
  79          */
  80         bool namedResidueHasType(const std::string &residueName, const std::string &residueType);
  81         /*! \brief
  82          * Get index to entry in ResidueTypes with name \p residueName.
  83          *
  84          * \param[in] residueName Name of the residue being searched.
  85          * \returns The index or -1 if not found.
  86          */
  87         int indexFromResidueName(const std::string &residueName) const;
  88         /*! \brief
  89          * Get the name of the entry in ResidueTypes with \p index.
  90          *
  91          * \param[in] index Which entry should be returned.
  92          * \returns The name of the entry at \p index, or nullptr.
  93          */
  94         const std::string nameFromResidueIndex(int index) const;
  95         /*! \brief
  96          * Return the residue type if a residue with that name exists, or "Other"
  97          *
  98          * \param[in] residueName Name of the residue to search for.
  99          * \returns The residue type of any matching residue, or "Other"
 100          */
 101         std::string
 102         typeOfNamedDatabaseResidue(const std::string &residueName);
 103         /*! \brief
 104          * Return an optional residue type if a residue with that name exists
 105          *
 106          * \param[in] residueName Name of the residue to search for.
 107          * \returns An optional containing the residue type of any matching residue
 108          */
 109         gmx::compat::optional<std::string>
 110         optionalTypeOfNamedDatabaseResidue(const std::string &residueName);
 111
 112     private:
 113         //! Implementation pointer.
 114         class Impl;
 115
 116         gmx::PrivateImplPointer<Impl> impl_;
 117 };
 118
 119 #endif