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