src/gromacs/gmxpreprocess/h_db.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_H_DB_H
  39 #define GMX_GMXPREPROCESS_H_DB_H
  40
  41 #include <cstdio>
  42
  43 #include <vector>
  44
  45 #include "gromacs/utility/arrayref.h"
  46
  47 struct MoleculePatch;
  48 struct MoleculePatchDatabase;
  49
  50 /* functions for the h-database */
  51
  52 void read_ab(char *line, const char *fn, MoleculePatch *ab);
  53 /* Read one add block */
  54
  55 /*! \brief
  56  * Read the databse from hdb file(s).
  57  *
  58  * \param[in] ffdir Directory for files.
  59  * \param[inout] globalPatches The database for atom modifications to populate.
  60  * \returns The number of modifications stored.
  61  */
  62 int read_h_db(const char *ffdir, std::vector<MoleculePatchDatabase> *globalPatches);
  63
  64 void print_ab(FILE *out, const MoleculePatch &ab, const char *nname);
  65 /* print one add block */
  66
  67 /*! \brief
  68  * Search for an entry.
  69  *
  70  * \param[in] globalPatches Database to search.
  71  * \param[in] key Name to search for.
  72  */
  73 gmx::ArrayRef<const MoleculePatchDatabase>::iterator
  74 search_h_db(gmx::ArrayRef<const MoleculePatchDatabase> globalPatches, const char *key);
  75 /* Search for an entry in the database */
  76
  77 #endif