src/gromacs/gmxpreprocess/ter_db.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_TER_DB_H
  39 #define GMX_GMXPREPROCESS_TER_DB_H
  40
  41 #include <vector>
  42
  43 class PreprocessingAtomTypes;
  44 struct MoleculePatchDatabase;
  45
  46 namespace gmx
  47 {
  48 template<typename>
  49 class ArrayRef;
  50 }
  51
  52 /*! \brief
  53  * Read database for N&C terminal modifications.
  54  *
  55  * \param[in] ffdir Directory for files.
  56  * \param[in] ter Which terminal side to read.
  57  * \param[inout] tbptr Database for terminii entry to populate.
  58  * \param[in] atype Database for atomtype information.
  59  * \returns Number of entries entered into database.
  60  */
  61 int read_ter_db(const char*                         ffdir,
  62                 char                                ter,
  63                 std::vector<MoleculePatchDatabase>* tbptr,
  64                 PreprocessingAtomTypes*             atype);
  65
  66 /*! \brief
  67  * Return entries for modification blocks that match a residue name.
  68  *
  69  * \param[in] tb Complete modification database.
  70  * \param[in] resname Residue name for terminus.
  71  * \returns A list of pointers to entries that match, or of nullptr for no matching entry.
  72  */
  73 std::vector<MoleculePatchDatabase*> filter_ter(gmx::ArrayRef<MoleculePatchDatabase> tb, const char* resname);
  74
  75 /*! \brief
  76  * Interactively select one terminus.
  77  *
  78  * \param[in] tb List of possible entries, with pointer to actual entry or nullptr.
  79  * \param[in] title Name of entry.
  80  * \returns The modification block selected.
  81  */
  82 MoleculePatchDatabase* choose_ter(gmx::ArrayRef<MoleculePatchDatabase*> tb, const char* title);
  83
  84 #endif